From 7b57212579889adb68acd097bb3a13b463303415 Mon Sep 17 00:00:00 2001 From: Davide Ceresoli Date: Mon, 29 May 2023 11:59:18 +0200 Subject: [PATCH] Sightly different resutls for U=0 (???) --- tests/Hubbard/7.2/CeO2-nmr-U0.out | 1011 +++++++++++++++++++++++++++ tests/Hubbard/7.2/CeO2-nmr-U5.out | 1059 +++++++++++++++++++++++++++++ tests/Hubbard/7.2/CeO2-nmr.in | 11 + tests/Hubbard/7.2/CeO2-scf-U0.in | 35 + tests/Hubbard/7.2/CeO2-scf-U0.out | 844 +++++++++++++++++++++++ tests/Hubbard/7.2/CeO2-scf-U5.in | 39 ++ tests/Hubbard/7.2/CeO2-scf-U5.out | 740 ++++++++++++++++++++ tests/Hubbard/7.2/RESULTS.txt | 8 + tests/Hubbard/CeO2-nmr-U0.out | 1038 ++++++++++++++-------------- tests/Hubbard/CeO2-nmr-U5.out | 404 +++++------ tests/Hubbard/CeO2-scf-U0.out | 487 ++++++------- tests/Hubbard/CeO2-scf-U5.out | 213 +++--- tests/Hubbard/RESULTS.txt | 8 +- tests/Hubbard/run_tests.sh | 2 +- 14 files changed, 4816 insertions(+), 1083 deletions(-) create mode 100644 tests/Hubbard/7.2/CeO2-nmr-U0.out create mode 100644 tests/Hubbard/7.2/CeO2-nmr-U5.out create mode 100644 tests/Hubbard/7.2/CeO2-nmr.in create mode 100644 tests/Hubbard/7.2/CeO2-scf-U0.in create mode 100644 tests/Hubbard/7.2/CeO2-scf-U0.out create mode 100644 tests/Hubbard/7.2/CeO2-scf-U5.in create mode 100644 tests/Hubbard/7.2/CeO2-scf-U5.out create mode 100644 tests/Hubbard/7.2/RESULTS.txt diff --git a/tests/Hubbard/7.2/CeO2-nmr-U0.out b/tests/Hubbard/7.2/CeO2-nmr-U0.out new file mode 100644 index 0000000..e214e28 --- /dev/null +++ b/tests/Hubbard/7.2/CeO2-nmr-U0.out @@ -0,0 +1,1011 @@ + + Program GIPAW v.7.2 starts on 29May2023 at 11:40:46 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + 28363 MiB available memory on the printing compute node when the environment starts + + + ***** This is GIPAW git revision 82651a7ae3571e07e2fcac9a2193f70bfed5031c ***** + ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** + ***** in publications or presentations arising from this work. ***** + + Parallelizing q-star over 1 images + Waiting for input... + Reading input from standard input + + ------------------- Input file: -------------------- +&inputgipaw + job = 'nmr' + prefix = 'ceo2' + tmp_dir = '/tmp/ceresoli/' + restart_mode = 'from_scratch' + diagonalization = 'cg' + verbosity = 'high' + q_gipaw = 0.01 + spline_ps = .true. + use_nmr_macroscopic_shape = .true. +/ + + + Reading xml data from directory: + + /tmp/ceresoli/ceo2.save/ + WARNING: atomic wfc # 2 for atom typeCe has zero norm + WARNING: atomic wfc # 5 for atom typeCe has zero norm + WARNING: atomic wfc # 7 for atom typeCe has zero norm + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 433 433 124 11861 11861 1779 + Max 434 434 126 11863 11863 1781 + Sum 1735 1735 499 47447 47447 7119 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + Subspace diagonalization in iterative solution of the eigenvalue problem: + one sub-group per band group will be used + scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) + + GIPAW projectors ----------------------------------------------- + atom= Ce l=3 rc= 2.2000 rs= 1.4667 + atom= Ce l=3 rc= 2.2000 rs= 1.4667 + atom= Ce l=2 rc= 2.0000 rs= 1.3333 + atom= Ce l=1 rc= 1.6000 rs= 1.0667 + atom= Ce l=1 rc= 1.6000 rs= 1.0667 + atom= Ce l=0 rc= 1.6000 rs= 1.0667 + atom= Ce l=0 rc= 1.6000 rs= 1.0667 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99512514 + + atom= O l=0 rc= 1.4000 rs= 0.9333 + atom= O l=0 rc= 1.4000 rs= 0.9333 + atom= O l=1 rc= 1.4000 rs= 0.9333 + atom= O l=1 rc= 1.4000 rs= 0.9333 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99858905 + ----------------------------------------------------------------- + + GIPAW integrals: ------------------------------------------- + Atom i/j nmr_para nmr_dia epr_rmc epr_para epr_dia + Ce 1 1 0.35E+01 0.31E+00 0.13E+02 0.31E+03 0.66E+02 + Ce 2 1 0.37E+01 0.21E+00 0.12E+02 0.35E+03 0.69E+02 + Ce 2 2 0.41E+01 0.19E+00 0.12E+02 0.38E+03 0.74E+02 + Ce 3 3 0.18E+02 0.34E+00 0.24E+02 0.18E+04 0.43E+02 + Ce 4 4 0.22E+03 0.51E+00 0.45E+02 0.24E+05 0.85E+02 + Ce 5 4 0.21E+03 0.44E+00 0.44E+02 0.24E+05 0.84E+02 + Ce 5 5 0.21E+03 0.36E+00 0.42E+02 0.23E+05 0.82E+02 + Ce 6 6 0.37E+05 0.42E+00 0.43E+02 0.43E+07 0.81E+02 + Ce 7 6 0.36E+05 0.27E+00 0.41E+02 0.42E+07 0.79E+02 + Ce 7 7 0.35E+05 0.11E+00 0.39E+02 0.40E+07 0.77E+02 + O 1 1 0.11E+04 0.23E+00 0.84E+01 0.19E+05 0.60E+01 + O 2 1 0.12E+04 0.48E-01 0.84E+01 0.20E+05 0.47E+01 + O 2 2 0.12E+04 -0.15E+00 0.80E+01 0.20E+05 0.37E+01 + O 3 3 0.42E+01 0.12E+00 0.11E+01 0.96E+02 0.22E+01 + O 4 3 0.47E+01 0.16E+00 0.14E+01 0.11E+03 0.27E+01 + O 4 4 0.52E+01 0.20E+00 0.17E+01 0.12E+03 0.33E+01 + ------------------------------------------------------------ + + alpha_pv= 65.3270 eV + + Number of occupied bands for each k-point: + k-point: 1 nbnd_occ= 12 + k-point: 2 nbnd_occ= 12 + k-point: 3 nbnd_occ= 12 + k-point: 4 nbnd_occ= 12 + k-point: 5 nbnd_occ= 12 + k-point: 6 nbnd_occ= 12 + k-point: 7 nbnd_occ= 12 + k-point: 8 nbnd_occ= 12 + + + q-space interpolation up to 144.00 Rydberg + + GIPAW job: nmr + NMR macroscopic correction: yes + 0.6667 0.0000 0.0000 + 0.0000 0.6667 0.0000 + 0.0000 0.0000 0.6667 + + + Largest allocated arrays est. size (Mb) dimensions + KS wavefunctions at k 0.27 Mb ( 1499, 12) + KS wavefunctions at k+q 0.27 Mb ( 1499, 12) + First-order wavefunctions 2.74 Mb ( 1499, 12, 10) + Charge/spin density 0.31 Mb ( 40824, 1) + Induced current 2.80 Mb ( 40824, 3,3,1) + Induced magnetic field 2.80 Mb ( 40824, 3,3,1) + NL pseudopotentials 0.39 Mb ( 1499, 17) + GIPAW NL terms 0.98 Mb ( 1499, 43) + + Computing the magnetic susceptibility isolve=1 ethr= 0.1000E-13 + Starting from scratch + k-point # 1 of 8 pool # 1 cpu time: 0.2 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 11.9 + eigenvalues at k: + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + 7.2711 10.5867 10.5867 10.5867 + eigenvalues at k+q: + -21.4758 -5.1124 -4.1297 -3.5941 -3.5941 -3.5941 7.2713 7.2713 + 7.2713 10.5868 10.5868 10.5868 + cgsolve_all iterations 30 anorm= 0.61E-07 + cgsolve_all iterations 30 anorm= 0.62E-07 + cgsolve_all iterations 30 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 45.1 + eigenvalues at k: + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + 7.2711 10.5867 10.5867 10.5867 + eigenvalues at k+q: + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 36 anorm= 0.49E-07 + cgsolve_all iterations 41 anorm= 0.68E-07 + cgsolve_all iterations 41 anorm= 0.69E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 43.7 + eigenvalues at k: + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + 7.2711 10.5867 10.5867 10.5867 + eigenvalues at k+q: + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 36 anorm= 0.49E-07 + cgsolve_all iterations 41 anorm= 0.68E-07 + cgsolve_all iterations 41 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 35.9 + eigenvalues at k: + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + 7.2711 10.5867 10.5867 10.5867 + eigenvalues at k+q: + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 41 anorm= 0.69E-07 + cgsolve_all iterations 36 anorm= 0.38E-07 + cgsolve_all iterations 41 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 44.6 + eigenvalues at k: + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + 7.2711 10.5867 10.5867 10.5867 + eigenvalues at k+q: + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 41 anorm= 0.68E-07 + cgsolve_all iterations 36 anorm= 0.38E-07 + cgsolve_all iterations 41 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 44.1 + eigenvalues at k: + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + 7.2711 10.5867 10.5867 10.5867 + eigenvalues at k+q: + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 41 anorm= 0.70E-07 + cgsolve_all iterations 41 anorm= 0.67E-07 + cgsolve_all iterations 36 anorm= 0.41E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 45.2 + eigenvalues at k: + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + 7.2711 10.5867 10.5867 10.5867 + eigenvalues at k+q: + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 41 anorm= 0.70E-07 + cgsolve_all iterations 41 anorm= 0.68E-07 + cgsolve_all iterations 36 anorm= 0.41E-07 + + k-point # 2 of 8 pool # 1 cpu time: 7.7 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 15.6 + eigenvalues at k: + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 + eigenvalues at k+q: + -21.3733 -6.5202 -4.5751 -3.7169 -3.7169 -2.0404 7.7532 7.7532 + 8.6046 10.1696 10.4100 10.4100 + cgsolve_all iterations 48 anorm= 0.57E-07 + cgsolve_all iterations 48 anorm= 0.64E-07 + cgsolve_all iterations 48 anorm= 0.54E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.7 + eigenvalues at k: + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 + eigenvalues at k+q: + -21.3768 -6.4877 -4.5642 -3.7132 -3.7091 -2.0792 7.7358 7.7414 + 8.5611 10.1734 10.3932 10.4403 + cgsolve_all iterations 51 anorm= 0.59E-07 + cgsolve_all iterations 51 anorm= 0.65E-07 + cgsolve_all iterations 51 anorm= 0.67E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 33.1 + eigenvalues at k: + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 + eigenvalues at k+q: + -21.3697 -6.5529 -4.5927 -3.7250 -3.7137 -2.0020 7.7672 7.7720 + 8.6492 10.1524 10.3919 10.4272 + cgsolve_all iterations 51 anorm= 0.69E-07 + cgsolve_all iterations 51 anorm= 0.57E-07 + cgsolve_all iterations 51 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.8 + eigenvalues at k: + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 + eigenvalues at k+q: + -21.3697 -6.5529 -4.5927 -3.7250 -3.7137 -2.0020 7.7672 7.7720 + 8.6492 10.1524 10.3919 10.4272 + cgsolve_all iterations 51 anorm= 0.57E-07 + cgsolve_all iterations 51 anorm= 0.61E-07 + cgsolve_all iterations 51 anorm= 0.62E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.2 + eigenvalues at k: + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 + eigenvalues at k+q: + -21.3768 -6.4877 -4.5642 -3.7132 -3.7091 -2.0792 7.7358 7.7414 + 8.5611 10.1734 10.3932 10.4403 + cgsolve_all iterations 51 anorm= 0.65E-07 + cgsolve_all iterations 50 anorm= 0.68E-07 + cgsolve_all iterations 51 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.8 + eigenvalues at k: + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 + eigenvalues at k+q: + -21.3768 -6.4877 -4.5642 -3.7132 -3.7091 -2.0792 7.7358 7.7414 + 8.5611 10.1734 10.3932 10.4403 + cgsolve_all iterations 51 anorm= 0.65E-07 + cgsolve_all iterations 51 anorm= 0.71E-07 + cgsolve_all iterations 51 anorm= 0.66E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 33.2 + eigenvalues at k: + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 + eigenvalues at k+q: + -21.3697 -6.5529 -4.5927 -3.7250 -3.7137 -2.0020 7.7672 7.7720 + 8.6492 10.1524 10.3919 10.4272 + cgsolve_all iterations 51 anorm= 0.61E-07 + cgsolve_all iterations 51 anorm= 0.61E-07 + cgsolve_all iterations 51 anorm= 0.68E-07 + + k-point # 3 of 8 pool # 1 cpu time: 16.4 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.6 + eigenvalues at k: + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 + eigenvalues at k+q: + -21.2669 -7.3396 -4.9602 -3.8332 -3.8332 -1.0296 8.1535 8.1535 + 9.8971 9.9358 10.3908 10.3908 + cgsolve_all iterations 37 anorm= 0.69E-07 + cgsolve_all iterations 38 anorm= 0.62E-07 + cgsolve_all iterations 37 anorm= 0.68E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 40.9 + eigenvalues at k: + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 + eigenvalues at k+q: + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 + cgsolve_all iterations 43 anorm= 0.75E-07 + cgsolve_all iterations 50 anorm= 0.65E-07 + cgsolve_all iterations 50 anorm= 0.63E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 41.2 + eigenvalues at k: + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 + eigenvalues at k+q: + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 + cgsolve_all iterations 43 anorm= 0.75E-07 + cgsolve_all iterations 50 anorm= 0.63E-07 + cgsolve_all iterations 50 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 43.9 + eigenvalues at k: + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 + eigenvalues at k+q: + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 + cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 43 anorm= 0.76E-07 + cgsolve_all iterations 50 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 41.0 + eigenvalues at k: + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 + eigenvalues at k+q: + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 + cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 43 anorm= 0.77E-07 + cgsolve_all iterations 50 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 41.2 + eigenvalues at k: + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 + eigenvalues at k+q: + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 + cgsolve_all iterations 50 anorm= 0.63E-07 + cgsolve_all iterations 50 anorm= 0.65E-07 + cgsolve_all iterations 43 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 41.8 + eigenvalues at k: + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 + eigenvalues at k+q: + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 + cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 43 anorm= 0.68E-07 + + k-point # 4 of 8 pool # 1 cpu time: 25.0 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 16.2 + eigenvalues at k: + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 + eigenvalues at k+q: + -21.3390 -6.7753 -4.5439 -3.9046 -3.9046 -1.6239 8.2174 8.2174 + 8.7040 8.8107 10.9157 10.9157 + cgsolve_all iterations 45 anorm= 0.68E-07 + cgsolve_all iterations 32 anorm= 0.58E-07 + cgsolve_all iterations 45 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 55.4 + eigenvalues at k: + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 + eigenvalues at k+q: + -21.3389 -6.7755 -4.5512 -3.9043 -3.8973 -1.6245 8.2171 8.2172 + 8.7056 8.8124 10.9138 10.9163 + cgsolve_all iterations 54 anorm= 0.72E-07 + cgsolve_all iterations 52 anorm= 0.64E-07 + cgsolve_all iterations 54 anorm= 0.66E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 54.0 + eigenvalues at k: + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 + eigenvalues at k+q: + -21.3389 -6.7755 -4.5512 -3.9043 -3.8973 -1.6245 8.2171 8.2172 + 8.7056 8.8124 10.9138 10.9163 + cgsolve_all iterations 54 anorm= 0.70E-07 + cgsolve_all iterations 52 anorm= 0.64E-07 + cgsolve_all iterations 54 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.4 + eigenvalues at k: + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 + eigenvalues at k+q: + -21.3319 -6.8291 -4.5635 -3.9198 -3.9198 -1.5526 8.2737 8.2737 + 8.6204 8.8946 10.9239 10.9239 + cgsolve_all iterations 45 anorm= 0.53E-07 + cgsolve_all iterations 32 anorm= 0.55E-07 + cgsolve_all iterations 45 anorm= 0.51E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.2 + eigenvalues at k: + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 + eigenvalues at k+q: + -21.3462 -6.7203 -4.5241 -3.8895 -3.8895 -1.6963 8.1621 8.1621 + 8.7275 8.7884 10.9063 10.9063 + cgsolve_all iterations 45 anorm= 0.58E-07 + cgsolve_all iterations 32 anorm= 0.52E-07 + cgsolve_all iterations 45 anorm= 0.56E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 68.5 + eigenvalues at k: + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 + eigenvalues at k+q: + -21.3389 -6.7755 -4.5512 -3.9043 -3.8973 -1.6245 8.2171 8.2172 + 8.7056 8.8124 10.9138 10.9163 + cgsolve_all iterations 54 anorm= 0.68E-07 + cgsolve_all iterations 52 anorm= 0.64E-07 + cgsolve_all iterations 54 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 55.8 + eigenvalues at k: + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 + eigenvalues at k+q: + -21.3389 -6.7755 -4.5512 -3.9043 -3.8973 -1.6245 8.2171 8.2172 + 8.7056 8.8124 10.9138 10.9163 + cgsolve_all iterations 54 anorm= 0.70E-07 + cgsolve_all iterations 52 anorm= 0.64E-07 + cgsolve_all iterations 54 anorm= 0.72E-07 + + k-point # 5 of 8 pool # 1 cpu time: 34.1 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 18.1 + eigenvalues at k: + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 + eigenvalues at k+q: + -21.2323 -7.2127 -5.9579 -4.0167 -2.8308 -1.1768 8.1717 8.9287 + 9.0841 10.1169 10.4787 10.8741 + cgsolve_all iterations 54 anorm= 0.69E-07 + cgsolve_all iterations 48 anorm= 0.72E-07 + cgsolve_all iterations 54 anorm= 0.69E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 39.8 + eigenvalues at k: + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 + eigenvalues at k+q: + -21.2323 -7.2211 -5.9346 -4.0223 -2.8592 -1.1577 8.1428 8.9437 + 9.0925 10.1139 10.4946 10.8705 + cgsolve_all iterations 54 anorm= 0.73E-07 + cgsolve_all iterations 52 anorm= 0.72E-07 + cgsolve_all iterations 54 anorm= 0.64E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 43.1 + eigenvalues at k: + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 + eigenvalues at k+q: + -21.2323 -7.2041 -5.9810 -4.0115 -2.8016 -1.1966 8.2017 8.9133 + 9.0760 10.1194 10.4609 10.8792 + cgsolve_all iterations 54 anorm= 0.74E-07 + cgsolve_all iterations 52 anorm= 0.70E-07 + cgsolve_all iterations 54 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 34.5 + eigenvalues at k: + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 + eigenvalues at k+q: + -21.2287 -7.2196 -5.9937 -4.0239 -2.8131 -1.1589 8.1375 8.9842 + 9.1186 10.1543 10.4493 10.8755 + cgsolve_all iterations 54 anorm= 0.76E-07 + cgsolve_all iterations 48 anorm= 0.64E-07 + cgsolve_all iterations 54 anorm= 0.75E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 34.7 + eigenvalues at k: + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 + eigenvalues at k+q: + -21.2360 -7.2049 -5.9203 -4.0091 -2.8499 -1.1955 8.2062 8.8739 + 9.0502 10.0778 10.5057 10.8715 + cgsolve_all iterations 54 anorm= 0.68E-07 + cgsolve_all iterations 48 anorm= 0.67E-07 + cgsolve_all iterations 54 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 40.2 + eigenvalues at k: + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 + eigenvalues at k+q: + -21.2323 -7.2211 -5.9346 -4.0223 -2.8592 -1.1577 8.1428 8.9437 + 9.0925 10.1139 10.4946 10.8705 + cgsolve_all iterations 54 anorm= 0.64E-07 + cgsolve_all iterations 52 anorm= 0.72E-07 + cgsolve_all iterations 54 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 42.4 + eigenvalues at k: + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 + eigenvalues at k+q: + -21.2323 -7.2041 -5.9810 -4.0115 -2.8016 -1.1966 8.2017 8.9133 + 9.0760 10.1194 10.4609 10.8792 + cgsolve_all iterations 54 anorm= 0.73E-07 + cgsolve_all iterations 52 anorm= 0.65E-07 + cgsolve_all iterations 54 anorm= 0.74E-07 + + k-point # 6 of 8 pool # 1 cpu time: 43.5 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 17.6 + eigenvalues at k: + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 + eigenvalues at k+q: + -21.2679 -6.8730 -6.1155 -3.8370 -2.3552 -1.8800 8.4598 8.5600 + 9.2245 9.6968 9.8597 11.1883 + cgsolve_all iterations 44 anorm= 0.75E-07 + cgsolve_all iterations 37 anorm= 0.63E-07 + cgsolve_all iterations 44 anorm= 0.75E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 34.0 + eigenvalues at k: + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 + eigenvalues at k+q: + -21.2642 -6.8747 -6.1603 -3.8454 -2.3136 -1.8822 8.4786 8.5983 + 9.1940 9.7362 9.8568 11.1913 + cgsolve_all iterations 43 anorm= 0.65E-07 + cgsolve_all iterations 51 anorm= 0.62E-07 + cgsolve_all iterations 45 anorm= 0.64E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 33.0 + eigenvalues at k: + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 + eigenvalues at k+q: + -21.2715 -6.8709 -6.0695 -3.8299 -2.3983 -1.8767 8.4412 8.5236 + 9.2481 9.6572 9.8691 11.1838 + cgsolve_all iterations 44 anorm= 0.67E-07 + cgsolve_all iterations 51 anorm= 0.60E-07 + cgsolve_all iterations 43 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 34.5 + eigenvalues at k: + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 + eigenvalues at k+q: + -21.2679 -6.8754 -6.1120 -3.8370 -2.3633 -1.8730 8.4589 8.5585 + 9.2256 9.6974 9.8615 11.1869 + cgsolve_all iterations 57 anorm= 0.63E-07 + cgsolve_all iterations 50 anorm= 0.76E-07 + cgsolve_all iterations 57 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 34.2 + eigenvalues at k: + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 + eigenvalues at k+q: + -21.2679 -6.8754 -6.1120 -3.8370 -2.3633 -1.8730 8.4589 8.5585 + 9.2256 9.6974 9.8615 11.1869 + cgsolve_all iterations 57 anorm= 0.65E-07 + cgsolve_all iterations 50 anorm= 0.76E-07 + cgsolve_all iterations 57 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 34.1 + eigenvalues at k: + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 + eigenvalues at k+q: + -21.2642 -6.8747 -6.1603 -3.8454 -2.3136 -1.8822 8.4786 8.5983 + 9.1940 9.7362 9.8568 11.1913 + cgsolve_all iterations 44 anorm= 0.71E-07 + cgsolve_all iterations 51 anorm= 0.62E-07 + cgsolve_all iterations 43 anorm= 0.66E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.9 + eigenvalues at k: + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 + eigenvalues at k+q: + -21.2715 -6.8709 -6.0695 -3.8299 -2.3983 -1.8767 8.4412 8.5236 + 9.2481 9.6572 9.8691 11.1838 + cgsolve_all iterations 43 anorm= 0.67E-07 + cgsolve_all iterations 51 anorm= 0.60E-07 + cgsolve_all iterations 45 anorm= 0.59E-07 + + k-point # 7 of 8 pool # 1 cpu time: 52.0 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 + eigenvalues at k+q: + -21.1968 -7.6662 -4.9065 -4.1889 -4.1889 -0.3408 7.1914 9.9743 + 9.9743 10.3630 10.3630 10.5785 + cgsolve_all iterations 33 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 32 anorm= 0.74E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.2 + eigenvalues at k: + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 + eigenvalues at k+q: + -21.1968 -7.6653 -4.9173 -4.1890 -4.1775 -0.3424 7.1930 9.9725 + 9.9744 10.3625 10.3632 10.5784 + cgsolve_all iterations 35 anorm= 0.66E-07 + cgsolve_all iterations 38 anorm= 0.47E-07 + cgsolve_all iterations 35 anorm= 0.61E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.2 + eigenvalues at k: + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 + eigenvalues at k+q: + -21.1968 -7.6653 -4.9173 -4.1890 -4.1775 -0.3424 7.1930 9.9725 + 9.9744 10.3625 10.3632 10.5784 + cgsolve_all iterations 35 anorm= 0.66E-07 + cgsolve_all iterations 38 anorm= 0.46E-07 + cgsolve_all iterations 35 anorm= 0.60E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 27.3 + eigenvalues at k: + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 + eigenvalues at k+q: + -21.1970 -7.6652 -4.9061 -4.1886 -4.1886 -0.3424 7.1933 9.9654 + 9.9654 10.3704 10.3704 10.5760 + cgsolve_all iterations 38 anorm= 0.57E-07 + cgsolve_all iterations 28 anorm= 0.62E-07 + cgsolve_all iterations 38 anorm= 0.55E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 28.1 + eigenvalues at k: + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 + eigenvalues at k+q: + -21.1970 -7.6652 -4.9061 -4.1886 -4.1886 -0.3424 7.1933 9.9654 + 9.9654 10.3704 10.3704 10.5760 + cgsolve_all iterations 38 anorm= 0.57E-07 + cgsolve_all iterations 28 anorm= 0.62E-07 + cgsolve_all iterations 38 anorm= 0.56E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.4 + eigenvalues at k: + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 + eigenvalues at k+q: + -21.1968 -7.6653 -4.9173 -4.1890 -4.1775 -0.3424 7.1930 9.9725 + 9.9744 10.3625 10.3632 10.5784 + cgsolve_all iterations 35 anorm= 0.55E-07 + cgsolve_all iterations 38 anorm= 0.46E-07 + cgsolve_all iterations 34 anorm= 0.62E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.0 + eigenvalues at k: + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 + eigenvalues at k+q: + -21.1968 -7.6653 -4.9173 -4.1890 -4.1775 -0.3424 7.1930 9.9725 + 9.9744 10.3625 10.3632 10.5784 + cgsolve_all iterations 35 anorm= 0.55E-07 + cgsolve_all iterations 38 anorm= 0.46E-07 + cgsolve_all iterations 34 anorm= 0.67E-07 + + k-point # 8 of 8 pool # 1 cpu time: 58.5 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.8 + eigenvalues at k: + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 + eigenvalues at k+q: + -21.1964 -6.8412 -6.8412 -4.2162 -1.7254 -1.7254 8.2011 8.8565 + 10.1066 10.1066 10.4643 10.4889 + cgsolve_all iterations 29 anorm= 0.46E-07 + cgsolve_all iterations 38 anorm= 0.64E-07 + cgsolve_all iterations 38 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 28.9 + eigenvalues at k: + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 + eigenvalues at k+q: + -21.1965 -6.8929 -6.7881 -4.2161 -1.8063 -1.6459 8.1940 8.8639 + 10.0976 10.1160 10.4631 10.4900 + cgsolve_all iterations 36 anorm= 0.64E-07 + cgsolve_all iterations 39 anorm= 0.56E-07 + cgsolve_all iterations 38 anorm= 0.53E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 27.8 + eigenvalues at k: + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 + eigenvalues at k+q: + -21.1965 -6.8929 -6.7881 -4.2161 -1.8063 -1.6459 8.1940 8.8639 + 10.0976 10.1160 10.4631 10.4900 + cgsolve_all iterations 36 anorm= 0.68E-07 + cgsolve_all iterations 38 anorm= 0.52E-07 + cgsolve_all iterations 39 anorm= 0.57E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 35.1 + eigenvalues at k: + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 + eigenvalues at k+q: + -21.1965 -6.8414 -6.8404 -4.2154 -1.7260 -1.7258 8.2025 8.8561 + 10.0974 10.1063 10.4634 10.4968 + cgsolve_all iterations 45 anorm= 0.70E-07 + cgsolve_all iterations 47 anorm= 0.54E-07 + cgsolve_all iterations 45 anorm= 0.55E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 35.6 + eigenvalues at k: + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 + eigenvalues at k+q: + -21.1965 -6.8414 -6.8404 -4.2154 -1.7260 -1.7258 8.2025 8.8561 + 10.0974 10.1063 10.4634 10.4968 + cgsolve_all iterations 45 anorm= 0.69E-07 + cgsolve_all iterations 47 anorm= 0.54E-07 + cgsolve_all iterations 45 anorm= 0.61E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 38.8 + eigenvalues at k: + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 + eigenvalues at k+q: + -21.1965 -6.8414 -6.8404 -4.2154 -1.7260 -1.7258 8.2025 8.8561 + 10.0974 10.1063 10.4634 10.4968 + cgsolve_all iterations 45 anorm= 0.70E-07 + cgsolve_all iterations 45 anorm= 0.59E-07 + cgsolve_all iterations 47 anorm= 0.54E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 39.3 + eigenvalues at k: + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 + eigenvalues at k+q: + -21.1965 -6.8414 -6.8404 -4.2154 -1.7260 -1.7258 8.2025 8.8561 + 10.0974 10.1063 10.4634 10.4968 + cgsolve_all iterations 45 anorm= 0.69E-07 + cgsolve_all iterations 45 anorm= 0.63E-07 + cgsolve_all iterations 47 anorm= 0.54E-07 + + End of magnetic susceptibility calculation + + f-sum rule (1st term): + -24.0030 0.0000 0.0000 + 0.0000 -24.0030 0.0000 + -0.0000 -0.0000 -24.0030 + + f-sum rule (2nd term): + 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + + f-sum rule (should be -24.0000): + -24.0030 0.0000 0.0000 + 0.0000 -24.0030 0.0000 + -0.0000 -0.0000 -24.0030 + + chi_bare pGv (HH) in paratec units: + 15.331755 0.230021 -0.018577 + -0.041111 7.080644 -0.072017 + -0.010936 0.198042 15.779360 + + 12.730587 0.000000 0.000000 + 0.000000 12.730587 0.000000 + 0.000000 0.000000 12.730587 + + chi_bare vGv (VV) in paratec units: + 18.514078 -0.402346 0.180300 + -0.398229 9.424181 -0.421075 + 0.180419 -0.424702 18.555877 + + 15.498045 -0.000000 0.000000 + -0.000000 15.498045 0.000000 + 0.000000 0.000000 15.498045 + + chi_bare pGv (HH) in 10^{-6} cm^3/mol: + 60.4969 0.0000 0.0000 + 0.0000 60.4969 0.0000 + 0.0000 0.0000 60.4969 + + chi_bare vGv (VV) in 10^{-6} cm^3/mol: + 73.6482 -0.0000 0.0000 + -0.0000 73.6482 0.0000 + 0.0000 0.0000 73.6482 + + Contributions to the NMR chemical shifts: ------------------------------- + + Macroscopic shape contribution in ppm: -21.26 + -21.2636 0.0000 0.0000 + 0.0000 -21.2636 0.0000 + 0.0000 0.0000 -21.2636 + + + Core contribution in ppm: + + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) core sigma: 6418.90 + Atom 2 O pos: ( 0.250000 0.250000 0.250000) core sigma: 271.08 + Atom 3 O pos: ( 0.750000 0.750000 0.750000) core sigma: 271.08 + + Bare contribution in ppm: + + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) bare sigma: -1513.75 + -1513.7454 -0.0000 0.0000 + -0.0000 -1513.7454 0.0000 + 0.0000 0.0000 -1513.7454 + + Atom 2 O pos: ( 0.250000 0.250000 0.250000) bare sigma: -620.43 + -620.4266 0.0000 0.0000 + 0.0000 -620.4266 0.0000 + 0.0000 -0.0000 -620.4266 + + Atom 3 O pos: ( 0.750000 0.750000 0.750000) bare sigma: -620.43 + -620.4266 -0.0000 -0.0000 + -0.0000 -620.4266 -0.0000 + -0.0000 -0.0000 -620.4266 + + Diamagnetic contribution in ppm: + + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) dia sigma: 23.37 + 23.3708 0.0000 -0.0000 + 0.0000 23.3708 0.0000 + -0.0000 0.0000 23.3708 + + Atom 2 O pos: ( 0.250000 0.250000 0.250000) dia sigma: 8.89 + 8.8947 0.0000 0.0000 + 0.0000 8.8947 -0.0000 + 0.0000 -0.0000 8.8947 + + Atom 3 O pos: ( 0.750000 0.750000 0.750000) dia sigma: 8.89 + 8.8947 0.0000 0.0000 + 0.0000 8.8947 -0.0000 + 0.0000 -0.0000 8.8947 + + Paramagnetic contribution in ppm: + + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) para sigma: -6497.76 + -6497.7638 -0.0000 0.0000 + -0.0000 -6497.7638 0.0000 + -0.0000 0.0000 -6497.7638 + + Atom 2 O pos: ( 0.250000 0.250000 0.250000) para sigma: -590.43 + -590.4319 0.0000 0.0000 + 0.0000 -590.4319 -0.0000 + 0.0000 -0.0000 -590.4319 + + Atom 3 O pos: ( 0.750000 0.750000 0.750000) para sigma: -590.43 + -590.4319 0.0000 0.0000 + 0.0000 -590.4319 -0.0000 + 0.0000 -0.0000 -590.4319 + + + Total NMR chemical shifts in ppm: --------------------------------------- + (adopting the Simpson convention for anisotropy and asymmetry)----------- + + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) Total sigma: -1590.51 + -1590.5064 -0.0000 0.0000 + -0.0000 -1590.5064 0.0000 + -0.0000 0.0000 -1590.5064 + + Ce 1 anisotropy: 0.00 eta: 0.0000 + Ce 1 sigma_11= -1590.51 axis=( -0.839785 0.212638 -0.499546) + Ce 1 sigma_22= -1590.51 axis=( -0.447570 -0.791965 0.415298) + Ce 1 sigma_33= -1590.51 axis=( -0.307315 0.572342 0.760251) + + Atom 2 O pos: ( 0.250000 0.250000 0.250000) Total sigma: -952.15 + -952.1516 0.0000 0.0000 + 0.0000 -952.1516 -0.0000 + 0.0000 -0.0000 -952.1516 + + O 2 anisotropy: 0.00 eta: 0.0000 + O 2 sigma_11= -952.15 axis=( -0.728473 -0.553284 0.403984) + O 2 sigma_22= -952.15 axis=( 0.483475 -0.832992 -0.269027) + O 2 sigma_33= -952.15 axis=( 0.485364 -0.000663 0.874312) + + Atom 3 O pos: ( 0.750000 0.750000 0.750000) Total sigma: -952.15 + -952.1516 0.0000 0.0000 + -0.0000 -952.1516 -0.0000 + 0.0000 -0.0000 -952.1516 + + O 3 anisotropy: -0.00 eta: 0.0000 + O 3 sigma_11= -952.15 axis=( 0.998399 0.056556 0.000000) + O 3 sigma_22= -952.15 axis=( -0.030373 0.536185 -0.843554) + O 3 sigma_33= -952.15 axis=( -0.047708 0.842204 0.537044) + + Initialization: + gipaw_setup : 0.08s CPU 0.08s WALL ( 1 calls) + + Linear response + greenf : 46.20s CPU 48.18s WALL ( 168 calls) + cgsolve : 46.11s CPU 48.09s WALL ( 168 calls) + ch_psi : 45.53s CPU 47.48s WALL ( 7558 calls) + h_psiq : 43.63s CPU 45.50s WALL ( 7558 calls) + + Apply operators + h_psi : 54.50s CPU 56.92s WALL ( 29227 calls) + apply_vel : 0.38s CPU 0.38s WALL ( 168 calls) + + Induced current + j_para : 3.51s CPU 3.65s WALL ( 96 calls) + biot_savart : 0.00s CPU 0.01s WALL ( 1 calls) + + Other routines + + General routines + calbec : 2.20s CPU 2.31s WALL ( 66667 calls) + fft : 0.01s CPU 0.01s WALL ( 30 calls) + fftw : 52.11s CPU 54.40s WALL ( 241216 calls) + davcio : 0.00s CPU 0.00s WALL ( 128 calls) + + Parallel routines + fft_scatter : 8.37s CPU 8.78s WALL ( 241246 calls) + + Plugins + + + GIPAW : 1m 3.94s CPU 1m 6.78s WALL + + + This run was terminated on: 11:41:53 29May2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/Hubbard/7.2/CeO2-nmr-U5.out b/tests/Hubbard/7.2/CeO2-nmr-U5.out new file mode 100644 index 0000000..5ad8675 --- /dev/null +++ b/tests/Hubbard/7.2/CeO2-nmr-U5.out @@ -0,0 +1,1059 @@ + + Program GIPAW v.7.2 starts on 29May2023 at 11:42: 2 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + 28369 MiB available memory on the printing compute node when the environment starts + + + ***** This is GIPAW git revision 82651a7ae3571e07e2fcac9a2193f70bfed5031c ***** + ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** + ***** in publications or presentations arising from this work. ***** + + Parallelizing q-star over 1 images + Waiting for input... + Reading input from standard input + + ------------------- Input file: -------------------- +&inputgipaw + job = 'nmr' + prefix = 'ceo2' + tmp_dir = '/tmp/ceresoli/' + restart_mode = 'from_scratch' + diagonalization = 'cg' + verbosity = 'high' + q_gipaw = 0.01 + spline_ps = .true. + use_nmr_macroscopic_shape = .true. +/ + + + Reading xml data from directory: + + /tmp/ceresoli/ceo2.save/ + WARNING: atomic wfc # 2 for atom typeCe has zero norm + WARNING: atomic wfc # 5 for atom typeCe has zero norm + WARNING: atomic wfc # 7 for atom typeCe has zero norm + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 433 433 124 11861 11861 1779 + Max 434 434 126 11863 11863 1781 + Sum 1735 1735 499 47447 47447 7119 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + Subspace diagonalization in iterative solution of the eigenvalue problem: + one sub-group per band group will be used + scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) + + GIPAW projectors ----------------------------------------------- + atom= Ce l=3 rc= 2.2000 rs= 1.4667 + atom= Ce l=3 rc= 2.2000 rs= 1.4667 + atom= Ce l=2 rc= 2.0000 rs= 1.3333 + atom= Ce l=1 rc= 1.6000 rs= 1.0667 + atom= Ce l=1 rc= 1.6000 rs= 1.0667 + atom= Ce l=0 rc= 1.6000 rs= 1.0667 + atom= Ce l=0 rc= 1.6000 rs= 1.0667 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99512514 + + atom= O l=0 rc= 1.4000 rs= 0.9333 + atom= O l=0 rc= 1.4000 rs= 0.9333 + atom= O l=1 rc= 1.4000 rs= 0.9333 + atom= O l=1 rc= 1.4000 rs= 0.9333 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99858905 + ----------------------------------------------------------------- + + GIPAW integrals: ------------------------------------------- + Atom i/j nmr_para nmr_dia epr_rmc epr_para epr_dia + Ce 1 1 0.35E+01 0.31E+00 0.13E+02 0.31E+03 0.66E+02 + Ce 2 1 0.37E+01 0.21E+00 0.12E+02 0.35E+03 0.69E+02 + Ce 2 2 0.41E+01 0.19E+00 0.12E+02 0.38E+03 0.74E+02 + Ce 3 3 0.18E+02 0.34E+00 0.24E+02 0.18E+04 0.43E+02 + Ce 4 4 0.22E+03 0.51E+00 0.45E+02 0.24E+05 0.85E+02 + Ce 5 4 0.21E+03 0.44E+00 0.44E+02 0.24E+05 0.84E+02 + Ce 5 5 0.21E+03 0.36E+00 0.42E+02 0.23E+05 0.82E+02 + Ce 6 6 0.37E+05 0.42E+00 0.43E+02 0.43E+07 0.81E+02 + Ce 7 6 0.36E+05 0.27E+00 0.41E+02 0.42E+07 0.79E+02 + Ce 7 7 0.35E+05 0.11E+00 0.39E+02 0.40E+07 0.77E+02 + O 1 1 0.11E+04 0.23E+00 0.84E+01 0.19E+05 0.60E+01 + O 2 1 0.12E+04 0.48E-01 0.84E+01 0.20E+05 0.47E+01 + O 2 2 0.12E+04 -0.15E+00 0.80E+01 0.20E+05 0.37E+01 + O 3 3 0.42E+01 0.12E+00 0.11E+01 0.96E+02 0.22E+01 + O 4 3 0.47E+01 0.16E+00 0.14E+01 0.11E+03 0.27E+01 + O 4 4 0.52E+01 0.20E+00 0.17E+01 0.12E+03 0.33E+01 + ------------------------------------------------------------ + + alpha_pv= 67.9183 eV + + Number of occupied bands for each k-point: + k-point: 1 nbnd_occ= 12 + k-point: 2 nbnd_occ= 12 + k-point: 3 nbnd_occ= 12 + k-point: 4 nbnd_occ= 12 + k-point: 5 nbnd_occ= 12 + k-point: 6 nbnd_occ= 12 + k-point: 7 nbnd_occ= 12 + k-point: 8 nbnd_occ= 12 + + + q-space interpolation up to 144.00 Rydberg + + GIPAW job: nmr + NMR macroscopic correction: yes + 0.6667 0.0000 0.0000 + 0.0000 0.6667 0.0000 + 0.0000 0.0000 0.6667 + + + =================== HUBBARD OCCUPATIONS =================== + ------------------------ ATOM 1 ------------------------ + Tr[ns( 1)] = 0.82550 + eigenvalues: + 0.032 0.032 0.032 0.052 0.052 0.052 0.161 + eigenvectors (columns): + 0.000 -0.000 -0.000 -0.937 0.349 -0.029 0.000 + -0.390 0.282 0.627 -0.209 -0.546 0.183 0.000 + -0.067 0.702 -0.357 -0.048 -0.178 -0.584 -0.000 + -0.866 -0.290 -0.407 -0.000 -0.000 -0.000 -0.000 + -0.000 0.000 -0.000 0.000 0.000 0.000 1.000 + -0.302 0.218 0.486 0.270 0.704 -0.237 -0.000 + 0.052 -0.544 0.277 -0.062 -0.230 -0.754 0.000 + occupation matrix ns (before diag.): + 0.052 -0.000 0.000 0.000 0.000 0.000 -0.000 + -0.000 0.039 -0.000 0.000 0.000 -0.009 -0.000 + 0.000 -0.000 0.039 0.000 -0.000 -0.000 0.009 + 0.000 0.000 0.000 0.032 -0.000 -0.000 0.000 + 0.000 0.000 -0.000 -0.000 0.161 -0.000 0.000 + 0.000 -0.009 -0.000 -0.000 -0.000 0.044 0.000 + -0.000 -0.000 0.009 0.000 0.000 0.000 0.044 + ------------------------ ATOM 2 ------------------------ + Tr[ns( 2)] = 5.50703 + eigenvalues: + 0.918 0.918 0.918 + eigenvectors (columns): + 0.347 0.728 -0.591 + 0.436 0.432 0.789 + 0.830 -0.532 -0.168 + occupation matrix ns (before diag.): + 0.918 -0.000 -0.000 + -0.000 0.918 -0.000 + -0.000 -0.000 0.918 + ------------------------ ATOM 3 ------------------------ + Tr[ns( 3)] = 5.50703 + eigenvalues: + 0.918 0.918 0.918 + eigenvectors (columns): + 0.415 0.618 -0.668 + 0.561 0.404 0.723 + 0.716 -0.675 -0.179 + occupation matrix ns (before diag.): + 0.918 -0.000 -0.000 + -0.000 0.918 -0.000 + -0.000 -0.000 0.918 + + Number of occupied Hubbard levels = 11.8396 + + Largest allocated arrays est. size (Mb) dimensions + KS wavefunctions at k 0.27 Mb ( 1499, 12) + KS wavefunctions at k+q 0.27 Mb ( 1499, 12) + First-order wavefunctions 2.74 Mb ( 1499, 12, 10) + Charge/spin density 0.31 Mb ( 40824, 1) + Induced current 2.80 Mb ( 40824, 3,3,1) + Induced magnetic field 2.80 Mb ( 40824, 3,3,1) + NL pseudopotentials 0.39 Mb ( 1499, 17) + GIPAW NL terms 0.98 Mb ( 1499, 43) + + Computing the magnetic susceptibility isolve=1 ethr= 0.1000E-13 + Starting from scratch + k-point # 1 of 8 pool # 1 cpu time: 0.2 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 12.7 + eigenvalues at k: + -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 + 7.4614 11.1967 11.1967 11.1967 + eigenvalues at k+q: + -22.3679 -4.8388 -4.3090 -4.3090 -4.3090 -3.6525 7.4612 7.4612 + 7.4612 11.1964 11.1964 11.1964 + cgsolve_all iterations 29 anorm= 0.54E-07 + cgsolve_all iterations 29 anorm= 0.57E-07 + cgsolve_all iterations 29 anorm= 0.52E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 44.6 + eigenvalues at k: + -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 + 7.4614 11.1967 11.1967 11.1967 + eigenvalues at k+q: + -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 + 7.4632 11.1929 11.1969 11.1969 + cgsolve_all iterations 35 anorm= 0.50E-07 + cgsolve_all iterations 42 anorm= 0.69E-07 + cgsolve_all iterations 42 anorm= 0.62E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 45.2 + eigenvalues at k: + -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 + 7.4614 11.1967 11.1967 11.1967 + eigenvalues at k+q: + -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 + 7.4632 11.1929 11.1969 11.1969 + cgsolve_all iterations 35 anorm= 0.50E-07 + cgsolve_all iterations 42 anorm= 0.75E-07 + cgsolve_all iterations 42 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 44.8 + eigenvalues at k: + -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 + 7.4614 11.1967 11.1967 11.1967 + eigenvalues at k+q: + -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 + 7.4632 11.1929 11.1969 11.1969 + cgsolve_all iterations 42 anorm= 0.65E-07 + cgsolve_all iterations 35 anorm= 0.54E-07 + cgsolve_all iterations 42 anorm= 0.61E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 45.2 + eigenvalues at k: + -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 + 7.4614 11.1967 11.1967 11.1967 + eigenvalues at k+q: + -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 + 7.4632 11.1929 11.1969 11.1969 + cgsolve_all iterations 42 anorm= 0.65E-07 + cgsolve_all iterations 35 anorm= 0.54E-07 + cgsolve_all iterations 42 anorm= 0.61E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 46.3 + eigenvalues at k: + -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 + 7.4614 11.1967 11.1967 11.1967 + eigenvalues at k+q: + -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 + 7.4632 11.1929 11.1969 11.1969 + cgsolve_all iterations 42 anorm= 0.65E-07 + cgsolve_all iterations 42 anorm= 0.70E-07 + cgsolve_all iterations 35 anorm= 0.51E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 44.9 + eigenvalues at k: + -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 + 7.4614 11.1967 11.1967 11.1967 + eigenvalues at k+q: + -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 + 7.4632 11.1929 11.1969 11.1969 + cgsolve_all iterations 42 anorm= 0.66E-07 + cgsolve_all iterations 42 anorm= 0.68E-07 + cgsolve_all iterations 35 anorm= 0.51E-07 + + k-point # 2 of 8 pool # 1 cpu time: 8.2 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 16.7 + eigenvalues at k: + -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 + 8.8570 10.6110 10.8976 10.8976 + eigenvalues at k+q: + -22.2783 -6.6076 -4.4167 -4.4167 -4.1993 -2.2839 7.9663 7.9663 + 8.8567 10.6107 10.8973 10.8973 + cgsolve_all iterations 46 anorm= 0.61E-07 + cgsolve_all iterations 46 anorm= 0.64E-07 + cgsolve_all iterations 46 anorm= 0.62E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.4 + eigenvalues at k: + -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 + 8.8570 10.6110 10.8976 10.8976 + eigenvalues at k+q: + -22.2814 -6.5739 -4.4289 -4.4099 -4.1707 -2.3263 7.9494 7.9532 + 8.8107 10.6203 10.8788 10.9332 + cgsolve_all iterations 49 anorm= 0.67E-07 + cgsolve_all iterations 50 anorm= 0.72E-07 + cgsolve_all iterations 50 anorm= 0.70E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 33.4 + eigenvalues at k: + -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 + 8.8570 10.6110 10.8976 10.8976 + eigenvalues at k+q: + -22.2752 -6.6414 -4.4313 -4.4237 -4.2006 -2.2424 7.9815 7.9846 + 8.9041 10.5882 10.8727 10.9162 + cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 50 anorm= 0.70E-07 + cgsolve_all iterations 50 anorm= 0.69E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 33.7 + eigenvalues at k: + -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 + 8.8570 10.6110 10.8976 10.8976 + eigenvalues at k+q: + -22.2752 -6.6414 -4.4313 -4.4237 -4.2006 -2.2424 7.9815 7.9846 + 8.9041 10.5882 10.8727 10.9162 + cgsolve_all iterations 50 anorm= 0.71E-07 + cgsolve_all iterations 49 anorm= 0.68E-07 + cgsolve_all iterations 50 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.9 + eigenvalues at k: + -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 + 8.8570 10.6110 10.8976 10.8976 + eigenvalues at k+q: + -22.2814 -6.5739 -4.4289 -4.4099 -4.1707 -2.3263 7.9494 7.9532 + 8.8107 10.6203 10.8788 10.9332 + cgsolve_all iterations 50 anorm= 0.70E-07 + cgsolve_all iterations 49 anorm= 0.65E-07 + cgsolve_all iterations 50 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 33.0 + eigenvalues at k: + -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 + 8.8570 10.6110 10.8976 10.8976 + eigenvalues at k+q: + -22.2814 -6.5739 -4.4289 -4.4099 -4.1707 -2.3263 7.9494 7.9532 + 8.8107 10.6203 10.8788 10.9332 + cgsolve_all iterations 50 anorm= 0.69E-07 + cgsolve_all iterations 50 anorm= 0.68E-07 + cgsolve_all iterations 49 anorm= 0.68E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 33.2 + eigenvalues at k: + -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 + 8.8570 10.6110 10.8976 10.8976 + eigenvalues at k+q: + -22.2752 -6.6414 -4.4313 -4.4237 -4.2006 -2.2424 7.9815 7.9846 + 8.9041 10.5882 10.8727 10.9162 + cgsolve_all iterations 50 anorm= 0.69E-07 + cgsolve_all iterations 50 anorm= 0.71E-07 + cgsolve_all iterations 49 anorm= 0.69E-07 + + k-point # 3 of 8 pool # 1 cpu time: 17.1 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.2 + eigenvalues at k: + -22.1867 -7.4356 -4.6338 -4.5185 -4.5185 -1.1937 8.3518 8.3518 + 10.2139 10.2286 10.8904 10.8904 + eigenvalues at k+q: + -22.1861 -7.4355 -4.6342 -4.5181 -4.5181 -1.1937 8.3515 8.3515 + 10.2136 10.2284 10.8901 10.8901 + cgsolve_all iterations 33 anorm= 0.64E-07 + cgsolve_all iterations 33 anorm= 0.57E-07 + cgsolve_all iterations 33 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 46.7 + eigenvalues at k: + -22.1867 -7.4356 -4.6338 -4.5185 -4.5185 -1.1937 8.3518 8.3518 + 10.2139 10.2286 10.8904 10.8904 + eigenvalues at k+q: + -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 + 10.2080 10.2307 10.8886 10.8933 + cgsolve_all iterations 42 anorm= 0.65E-07 + cgsolve_all iterations 45 anorm= 0.59E-07 + cgsolve_all iterations 45 anorm= 0.61E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 46.7 + eigenvalues at k: + -22.1867 -7.4356 -4.6338 -4.5185 -4.5185 -1.1937 8.3518 8.3518 + 10.2139 10.2286 10.8904 10.8904 + eigenvalues at k+q: + -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 + 10.2080 10.2307 10.8886 10.8933 + cgsolve_all iterations 42 anorm= 0.65E-07 + cgsolve_all iterations 45 anorm= 0.56E-07 + cgsolve_all iterations 45 anorm= 0.60E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 46.8 + eigenvalues at k: + -22.1867 -7.4356 -4.6338 -4.5185 -4.5185 -1.1937 8.3518 8.3518 + 10.2139 10.2286 10.8904 10.8904 + eigenvalues at k+q: + -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 + 10.2080 10.2307 10.8886 10.8933 + cgsolve_all iterations 45 anorm= 0.53E-07 + cgsolve_all iterations 42 anorm= 0.62E-07 + cgsolve_all iterations 45 anorm= 0.57E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 46.7 + eigenvalues at k: + -22.1867 -7.4356 -4.6338 -4.5185 -4.5185 -1.1937 8.3518 8.3518 + 10.2139 10.2286 10.8904 10.8904 + eigenvalues at k+q: + -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 + 10.2080 10.2307 10.8886 10.8933 + cgsolve_all iterations 45 anorm= 0.53E-07 + cgsolve_all iterations 42 anorm= 0.64E-07 + cgsolve_all iterations 45 anorm= 0.55E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 46.7 + eigenvalues at k: + -22.1867 -7.4356 -4.6338 -4.5185 -4.5185 -1.1937 8.3518 8.3518 + 10.2139 10.2286 10.8904 10.8904 + eigenvalues at k+q: + -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 + 10.2080 10.2307 10.8886 10.8933 + cgsolve_all iterations 45 anorm= 0.58E-07 + cgsolve_all iterations 45 anorm= 0.57E-07 + cgsolve_all iterations 42 anorm= 0.62E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 46.8 + eigenvalues at k: + -22.1867 -7.4356 -4.6338 -4.5185 -4.5185 -1.1937 8.3518 8.3518 + 10.2139 10.2286 10.8904 10.8904 + eigenvalues at k+q: + -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 + 10.2080 10.2307 10.8886 10.8933 + cgsolve_all iterations 45 anorm= 0.61E-07 + cgsolve_all iterations 45 anorm= 0.60E-07 + cgsolve_all iterations 42 anorm= 0.65E-07 + + k-point # 4 of 8 pool # 1 cpu time: 25.7 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 15.7 + eigenvalues at k: + -22.2490 -6.8504 -4.5821 -4.5821 -4.1373 -1.9437 8.4379 8.4379 + 9.0107 9.1209 11.4170 11.4170 + eigenvalues at k+q: + -22.2484 -6.8504 -4.5816 -4.5816 -4.1377 -1.9437 8.4376 8.4376 + 9.0104 9.1206 11.4167 11.4167 + cgsolve_all iterations 44 anorm= 0.54E-07 + cgsolve_all iterations 28 anorm= 0.58E-07 + cgsolve_all iterations 44 anorm= 0.49E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.2 + eigenvalues at k: + -22.2490 -6.8504 -4.5821 -4.5821 -4.1373 -1.9437 8.4379 8.4379 + 9.0107 9.1209 11.4170 11.4170 + eigenvalues at k+q: + -22.2483 -6.8507 -4.5916 -4.5813 -4.1278 -1.9441 8.4372 8.4375 + 9.0123 9.1222 11.4144 11.4171 + cgsolve_all iterations 49 anorm= 0.75E-07 + cgsolve_all iterations 51 anorm= 0.76E-07 + cgsolve_all iterations 49 anorm= 0.63E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.6 + eigenvalues at k: + -22.2490 -6.8504 -4.5821 -4.5821 -4.1373 -1.9437 8.4379 8.4379 + 9.0107 9.1209 11.4170 11.4170 + eigenvalues at k+q: + -22.2483 -6.8507 -4.5916 -4.5813 -4.1278 -1.9441 8.4372 8.4375 + 9.0123 9.1222 11.4144 11.4171 + cgsolve_all iterations 49 anorm= 0.75E-07 + cgsolve_all iterations 52 anorm= 0.75E-07 + cgsolve_all iterations 49 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 25.2 + eigenvalues at k: + -22.2490 -6.8504 -4.5821 -4.5821 -4.1373 -1.9437 8.4379 8.4379 + 9.0107 9.1209 11.4170 11.4170 + eigenvalues at k+q: + -22.2422 -6.9047 -4.5949 -4.5949 -4.1606 -1.8693 8.4961 8.4961 + 8.9179 9.2119 11.4180 11.4180 + cgsolve_all iterations 44 anorm= 0.56E-07 + cgsolve_all iterations 28 anorm= 0.47E-07 + cgsolve_all iterations 44 anorm= 0.54E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 24.8 + eigenvalues at k: + -22.2490 -6.8504 -4.5821 -4.5821 -4.1373 -1.9437 8.4379 8.4379 + 9.0107 9.1209 11.4170 11.4170 + eigenvalues at k+q: + -22.2546 -6.7947 -4.5683 -4.5683 -4.1146 -2.0193 8.3803 8.3803 + 9.0301 9.1042 11.4140 11.4140 + cgsolve_all iterations 44 anorm= 0.60E-07 + cgsolve_all iterations 28 anorm= 0.47E-07 + cgsolve_all iterations 44 anorm= 0.58E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.1 + eigenvalues at k: + -22.2490 -6.8504 -4.5821 -4.5821 -4.1373 -1.9437 8.4379 8.4379 + 9.0107 9.1209 11.4170 11.4170 + eigenvalues at k+q: + -22.2483 -6.8507 -4.5916 -4.5813 -4.1278 -1.9441 8.4372 8.4375 + 9.0123 9.1222 11.4144 11.4171 + cgsolve_all iterations 52 anorm= 0.70E-07 + cgsolve_all iterations 51 anorm= 0.79E-07 + cgsolve_all iterations 49 anorm= 0.68E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.3 + eigenvalues at k: + -22.2490 -6.8504 -4.5821 -4.5821 -4.1373 -1.9437 8.4379 8.4379 + 9.0107 9.1209 11.4170 11.4170 + eigenvalues at k+q: + -22.2483 -6.8507 -4.5916 -4.5813 -4.1278 -1.9441 8.4372 8.4375 + 9.0123 9.1222 11.4144 11.4171 + cgsolve_all iterations 52 anorm= 0.70E-07 + cgsolve_all iterations 52 anorm= 0.75E-07 + cgsolve_all iterations 49 anorm= 0.71E-07 + + k-point # 5 of 8 pool # 1 cpu time: 33.9 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 16.5 + eigenvalues at k: + -22.1558 -7.2958 -6.0405 -4.6805 -3.0554 -1.4166 8.3709 9.1668 + 9.3866 10.5452 10.8985 11.1915 + eigenvalues at k+q: + -22.1552 -7.2958 -6.0404 -4.6801 -3.0554 -1.4166 8.3707 9.1666 + 9.3863 10.5449 10.8982 11.1911 + cgsolve_all iterations 53 anorm= 0.72E-07 + cgsolve_all iterations 47 anorm= 0.66E-07 + cgsolve_all iterations 53 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 40.5 + eigenvalues at k: + -22.1558 -7.2958 -6.0405 -4.6805 -3.0554 -1.4166 8.3709 9.1668 + 9.3866 10.5452 10.8985 11.1915 + eigenvalues at k+q: + -22.1552 -7.3034 -6.0179 -4.6850 -3.0813 -1.4008 8.3435 9.1825 + 9.3916 10.5432 10.9125 11.1885 + cgsolve_all iterations 52 anorm= 0.77E-07 + cgsolve_all iterations 51 anorm= 0.69E-07 + cgsolve_all iterations 52 anorm= 0.72E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 37.7 + eigenvalues at k: + -22.1558 -7.2958 -6.0405 -4.6805 -3.0554 -1.4166 8.3709 9.1668 + 9.3866 10.5452 10.8985 11.1915 + eigenvalues at k+q: + -22.1552 -7.2881 -6.0628 -4.6756 -3.0290 -1.4328 8.3988 9.1502 + 9.3814 10.5463 10.8808 11.1963 + cgsolve_all iterations 53 anorm= 0.74E-07 + cgsolve_all iterations 51 anorm= 0.70E-07 + cgsolve_all iterations 53 anorm= 0.75E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.7 + eigenvalues at k: + -22.1558 -7.2958 -6.0405 -4.6805 -3.0554 -1.4166 8.3709 9.1668 + 9.3866 10.5452 10.8985 11.1915 + eigenvalues at k+q: + -22.1521 -7.3019 -6.0780 -4.6865 -3.0347 -1.4002 8.3376 9.2251 + 9.4158 10.5894 10.8617 11.1891 + cgsolve_all iterations 53 anorm= 0.73E-07 + cgsolve_all iterations 47 anorm= 0.64E-07 + cgsolve_all iterations 53 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 32.7 + eigenvalues at k: + -22.1558 -7.2958 -6.0405 -4.6805 -3.0554 -1.4166 8.3709 9.1668 + 9.3866 10.5452 10.8985 11.1915 + eigenvalues at k+q: + -22.1585 -7.2888 -6.0010 -4.6734 -3.0777 -1.4337 8.4037 9.1088 + 9.3580 10.4986 10.9322 11.1922 + cgsolve_all iterations 53 anorm= 0.73E-07 + cgsolve_all iterations 47 anorm= 0.66E-07 + cgsolve_all iterations 53 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 41.0 + eigenvalues at k: + -22.1558 -7.2958 -6.0405 -4.6805 -3.0554 -1.4166 8.3709 9.1668 + 9.3866 10.5452 10.8985 11.1915 + eigenvalues at k+q: + -22.1552 -7.3034 -6.0179 -4.6850 -3.0813 -1.4008 8.3435 9.1825 + 9.3916 10.5432 10.9125 11.1885 + cgsolve_all iterations 52 anorm= 0.71E-07 + cgsolve_all iterations 51 anorm= 0.69E-07 + cgsolve_all iterations 52 anorm= 0.78E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 37.7 + eigenvalues at k: + -22.1558 -7.2958 -6.0405 -4.6805 -3.0554 -1.4166 8.3709 9.1668 + 9.3866 10.5452 10.8985 11.1915 + eigenvalues at k+q: + -22.1552 -7.2881 -6.0628 -4.6756 -3.0290 -1.4328 8.3988 9.1502 + 9.3814 10.5463 10.8808 11.1963 + cgsolve_all iterations 53 anorm= 0.77E-07 + cgsolve_all iterations 51 anorm= 0.70E-07 + cgsolve_all iterations 53 anorm= 0.72E-07 + + k-point # 6 of 8 pool # 1 cpu time: 43.3 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 16.0 + eigenvalues at k: + -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 + 9.6172 10.0810 10.1894 11.5907 + eigenvalues at k+q: + -22.1860 -6.9670 -6.2019 -4.5227 -2.5687 -2.1093 8.5995 8.8380 + 9.6169 10.0807 10.1892 11.5903 + cgsolve_all iterations 38 anorm= 0.58E-07 + cgsolve_all iterations 36 anorm= 0.51E-07 + cgsolve_all iterations 38 anorm= 0.58E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 31.2 + eigenvalues at k: + -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 + 9.6172 10.0810 10.1894 11.5907 + eigenvalues at k+q: + -22.1828 -6.9690 -6.2464 -4.5301 -2.5285 -2.1095 8.6160 8.8780 + 9.5840 10.1253 10.1847 11.5880 + cgsolve_all iterations 38 anorm= 0.61E-07 + cgsolve_all iterations 44 anorm= 0.57E-07 + cgsolve_all iterations 38 anorm= 0.60E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 30.3 + eigenvalues at k: + -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 + 9.6172 10.0810 10.1894 11.5907 + eigenvalues at k+q: + -22.1892 -6.9647 -6.1561 -4.5165 -2.6102 -2.1082 8.5833 8.7999 + 9.6413 10.0360 10.2017 11.5912 + cgsolve_all iterations 38 anorm= 0.65E-07 + cgsolve_all iterations 44 anorm= 0.64E-07 + cgsolve_all iterations 38 anorm= 0.61E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 31.6 + eigenvalues at k: + -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 + 9.6172 10.0810 10.1894 11.5907 + eigenvalues at k+q: + -22.1860 -6.9695 -6.1981 -4.5227 -2.5780 -2.1010 8.5988 8.8362 + 9.6179 10.0812 10.1916 11.5890 + cgsolve_all iterations 55 anorm= 0.59E-07 + cgsolve_all iterations 43 anorm= 0.72E-07 + cgsolve_all iterations 55 anorm= 0.59E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 31.8 + eigenvalues at k: + -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 + 9.6172 10.0810 10.1894 11.5907 + eigenvalues at k+q: + -22.1860 -6.9695 -6.1981 -4.5227 -2.5780 -2.1010 8.5988 8.8362 + 9.6179 10.0812 10.1916 11.5890 + cgsolve_all iterations 50 anorm= 0.63E-07 + cgsolve_all iterations 43 anorm= 0.72E-07 + cgsolve_all iterations 55 anorm= 0.59E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 31.2 + eigenvalues at k: + -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 + 9.6172 10.0810 10.1894 11.5907 + eigenvalues at k+q: + -22.1828 -6.9690 -6.2464 -4.5301 -2.5285 -2.1095 8.6160 8.8780 + 9.5840 10.1253 10.1847 11.5880 + cgsolve_all iterations 38 anorm= 0.63E-07 + cgsolve_all iterations 44 anorm= 0.58E-07 + cgsolve_all iterations 38 anorm= 0.59E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 30.3 + eigenvalues at k: + -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 + 9.6172 10.0810 10.1894 11.5907 + eigenvalues at k+q: + -22.1892 -6.9647 -6.1561 -4.5165 -2.6102 -2.1082 8.5833 8.7999 + 9.6413 10.0360 10.2017 11.5912 + cgsolve_all iterations 38 anorm= 0.67E-07 + cgsolve_all iterations 44 anorm= 0.65E-07 + cgsolve_all iterations 38 anorm= 0.61E-07 + + k-point # 7 of 8 pool # 1 cpu time: 51.3 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.2 + eigenvalues at k: + -22.1259 -7.7325 -4.8319 -4.8319 -4.5603 -0.6141 7.3568 10.3169 + 10.3169 10.6358 10.6358 11.0935 + eigenvalues at k+q: + -22.1253 -7.7326 -4.8315 -4.8315 -4.5608 -0.6140 7.3566 10.3166 + 10.3166 10.6354 10.6354 11.0933 + cgsolve_all iterations 31 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.56E-07 + cgsolve_all iterations 31 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.8 + eigenvalues at k: + -22.1259 -7.7325 -4.8319 -4.8319 -4.5603 -0.6141 7.3568 10.3169 + 10.3169 10.6358 10.6358 11.0935 + eigenvalues at k+q: + -22.1253 -7.7317 -4.8574 -4.8316 -4.5343 -0.6156 7.3582 10.3144 + 10.3168 10.6351 10.6356 11.0931 + cgsolve_all iterations 33 anorm= 0.53E-07 + cgsolve_all iterations 32 anorm= 0.54E-07 + cgsolve_all iterations 33 anorm= 0.46E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.5 + eigenvalues at k: + -22.1259 -7.7325 -4.8319 -4.8319 -4.5603 -0.6141 7.3568 10.3169 + 10.3169 10.6358 10.6358 11.0935 + eigenvalues at k+q: + -22.1253 -7.7317 -4.8574 -4.8316 -4.5343 -0.6156 7.3582 10.3144 + 10.3168 10.6351 10.6356 11.0931 + cgsolve_all iterations 33 anorm= 0.53E-07 + cgsolve_all iterations 32 anorm= 0.55E-07 + cgsolve_all iterations 33 anorm= 0.46E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.1 + eigenvalues at k: + -22.1259 -7.7325 -4.8319 -4.8319 -4.5603 -0.6141 7.3568 10.3169 + 10.3169 10.6358 10.6358 11.0935 + eigenvalues at k+q: + -22.1255 -7.7316 -4.8312 -4.8312 -4.5602 -0.6157 7.3586 10.3046 + 10.3046 10.6461 10.6461 11.0905 + cgsolve_all iterations 38 anorm= 0.58E-07 + cgsolve_all iterations 28 anorm= 0.58E-07 + cgsolve_all iterations 38 anorm= 0.59E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.0 + eigenvalues at k: + -22.1259 -7.7325 -4.8319 -4.8319 -4.5603 -0.6141 7.3568 10.3169 + 10.3169 10.6358 10.6358 11.0935 + eigenvalues at k+q: + -22.1255 -7.7316 -4.8312 -4.8312 -4.5602 -0.6157 7.3586 10.3046 + 10.3046 10.6461 10.6461 11.0905 + cgsolve_all iterations 38 anorm= 0.57E-07 + cgsolve_all iterations 28 anorm= 0.58E-07 + cgsolve_all iterations 38 anorm= 0.58E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 25.2 + eigenvalues at k: + -22.1259 -7.7325 -4.8319 -4.8319 -4.5603 -0.6141 7.3568 10.3169 + 10.3169 10.6358 10.6358 11.0935 + eigenvalues at k+q: + -22.1253 -7.7317 -4.8574 -4.8316 -4.5343 -0.6156 7.3582 10.3144 + 10.3168 10.6351 10.6356 11.0931 + cgsolve_all iterations 33 anorm= 0.46E-07 + cgsolve_all iterations 32 anorm= 0.54E-07 + cgsolve_all iterations 33 anorm= 0.53E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 25.2 + eigenvalues at k: + -22.1259 -7.7325 -4.8319 -4.8319 -4.5603 -0.6141 7.3568 10.3169 + 10.3169 10.6358 10.6358 11.0935 + eigenvalues at k+q: + -22.1253 -7.7317 -4.8574 -4.8316 -4.5343 -0.6156 7.3582 10.3144 + 10.3168 10.6351 10.6356 11.0931 + cgsolve_all iterations 33 anorm= 0.46E-07 + cgsolve_all iterations 32 anorm= 0.54E-07 + cgsolve_all iterations 33 anorm= 0.53E-07 + + k-point # 8 of 8 pool # 1 cpu time: 57.6 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 15.1 + eigenvalues at k: + -22.1240 -6.9223 -6.9223 -4.8602 -1.9622 -1.9622 8.5317 8.9470 + 10.4368 10.4368 10.7605 10.9723 + eigenvalues at k+q: + -22.1235 -6.9224 -6.9224 -4.8598 -1.9622 -1.9622 8.5314 8.9468 + 10.4365 10.4365 10.7602 10.9721 + cgsolve_all iterations 26 anorm= 0.41E-07 + cgsolve_all iterations 37 anorm= 0.58E-07 + cgsolve_all iterations 37 anorm= 0.59E-07 + compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 27.2 + eigenvalues at k: + -22.1240 -6.9223 -6.9223 -4.8602 -1.9622 -1.9622 8.5317 8.9470 + 10.4368 10.4368 10.7605 10.9723 + eigenvalues at k+q: + -22.1235 -6.9733 -6.8698 -4.8597 -2.0413 -1.8844 8.5189 8.9598 + 10.4288 10.4444 10.7597 10.9726 + cgsolve_all iterations 35 anorm= 0.70E-07 + cgsolve_all iterations 38 anorm= 0.60E-07 + cgsolve_all iterations 37 anorm= 0.66E-07 + compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 25.9 + eigenvalues at k: + -22.1240 -6.9223 -6.9223 -4.8602 -1.9622 -1.9622 8.5317 8.9470 + 10.4368 10.4368 10.7605 10.9723 + eigenvalues at k+q: + -22.1235 -6.9733 -6.8698 -4.8597 -2.0413 -1.8844 8.5189 8.9598 + 10.4288 10.4444 10.7597 10.9726 + cgsolve_all iterations 35 anorm= 0.65E-07 + cgsolve_all iterations 37 anorm= 0.64E-07 + cgsolve_all iterations 38 anorm= 0.62E-07 + compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 33.4 + eigenvalues at k: + -22.1240 -6.9223 -6.9223 -4.8602 -1.9622 -1.9622 8.5317 8.9470 + 10.4368 10.4368 10.7605 10.9723 + eigenvalues at k+q: + -22.1235 -6.9225 -6.9216 -4.8591 -1.9628 -1.9625 8.5328 8.9465 + 10.4256 10.4362 10.7699 10.9710 + cgsolve_all iterations 40 anorm= 0.61E-07 + cgsolve_all iterations 41 anorm= 0.68E-07 + cgsolve_all iterations 45 anorm= 0.59E-07 + compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 33.4 + eigenvalues at k: + -22.1240 -6.9223 -6.9223 -4.8602 -1.9622 -1.9622 8.5317 8.9470 + 10.4368 10.4368 10.7605 10.9723 + eigenvalues at k+q: + -22.1235 -6.9225 -6.9216 -4.8591 -1.9628 -1.9625 8.5328 8.9465 + 10.4256 10.4362 10.7699 10.9710 + cgsolve_all iterations 40 anorm= 0.61E-07 + cgsolve_all iterations 41 anorm= 0.68E-07 + cgsolve_all iterations 45 anorm= 0.60E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 34.4 + eigenvalues at k: + -22.1240 -6.9223 -6.9223 -4.8602 -1.9622 -1.9622 8.5317 8.9470 + 10.4368 10.4368 10.7605 10.9723 + eigenvalues at k+q: + -22.1235 -6.9225 -6.9216 -4.8591 -1.9628 -1.9625 8.5328 8.9465 + 10.4256 10.4362 10.7699 10.9710 + cgsolve_all iterations 40 anorm= 0.64E-07 + cgsolve_all iterations 45 anorm= 0.59E-07 + cgsolve_all iterations 41 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 34.2 + eigenvalues at k: + -22.1240 -6.9223 -6.9223 -4.8602 -1.9622 -1.9622 8.5317 8.9470 + 10.4368 10.4368 10.7605 10.9723 + eigenvalues at k+q: + -22.1235 -6.9225 -6.9216 -4.8591 -1.9628 -1.9625 8.5328 8.9465 + 10.4256 10.4362 10.7699 10.9710 + cgsolve_all iterations 40 anorm= 0.64E-07 + cgsolve_all iterations 45 anorm= 0.59E-07 + cgsolve_all iterations 41 anorm= 0.64E-07 + + End of magnetic susceptibility calculation + + f-sum rule (1st term): + -23.8623 0.0000 0.0000 + -0.0000 -23.8623 0.0000 + 0.0000 0.0000 -23.8623 + + f-sum rule (2nd term): + 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + + f-sum rule (should be -24.0000): + -23.8623 0.0000 0.0000 + -0.0000 -23.8623 0.0000 + 0.0000 0.0000 -23.8623 + + chi_bare pGv (HH) in paratec units: + 8.926556 0.477151 0.754902 + 0.180337 1.471933 0.167837 + 0.758577 0.450128 9.899647 + + 6.766045 0.000000 0.000000 + 0.000000 6.766045 -0.000000 + 0.000000 -0.000000 6.766045 + + chi_bare vGv (VV) in paratec units: + 11.755149 -0.239437 1.229716 + -0.255181 3.547145 -0.273460 + 1.230519 -0.258716 12.301991 + + 9.201429 -0.000000 -0.000000 + -0.000000 9.201429 0.000000 + -0.000000 0.000000 9.201429 + + chi_bare pGv (HH) in 10^{-6} cm^3/mol: + 32.1529 0.0000 0.0000 + 0.0000 32.1529 -0.0000 + 0.0000 -0.0000 32.1529 + + chi_bare vGv (VV) in 10^{-6} cm^3/mol: + 43.7261 -0.0000 -0.0000 + -0.0000 43.7261 0.0000 + -0.0000 0.0000 43.7261 + + Contributions to the NMR chemical shifts: ------------------------------- + + Macroscopic shape contribution in ppm: -11.30 + -11.3012 0.0000 0.0000 + 0.0000 -11.3012 0.0000 + 0.0000 0.0000 -11.3012 + + + Core contribution in ppm: + + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) core sigma: 6418.90 + Atom 2 O pos: ( 0.250000 0.250000 0.250000) core sigma: 271.08 + Atom 3 O pos: ( 0.750000 0.750000 0.750000) core sigma: 271.08 + + Bare contribution in ppm: + + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) bare sigma: -932.29 + -932.2905 0.0000 -0.0000 + -0.0000 -932.2905 0.0000 + -0.0000 -0.0000 -932.2905 + + Atom 2 O pos: ( 0.250000 0.250000 0.250000) bare sigma: -471.54 + -471.5421 -0.0000 0.0000 + 0.0000 -471.5421 -0.0000 + -0.0000 0.0000 -471.5421 + + Atom 3 O pos: ( 0.750000 0.750000 0.750000) bare sigma: -471.54 + -471.5421 -0.0000 -0.0000 + -0.0000 -471.5421 -0.0000 + -0.0000 -0.0000 -471.5421 + + Diamagnetic contribution in ppm: + + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) dia sigma: 22.44 + 22.4356 -0.0000 -0.0000 + -0.0000 22.4356 0.0000 + 0.0000 0.0000 22.4356 + + Atom 2 O pos: ( 0.250000 0.250000 0.250000) dia sigma: 8.89 + 8.8869 -0.0000 0.0000 + -0.0000 8.8869 0.0000 + 0.0000 0.0000 8.8869 + + Atom 3 O pos: ( 0.750000 0.750000 0.750000) dia sigma: 8.89 + 8.8869 -0.0000 -0.0000 + -0.0000 8.8869 -0.0000 + -0.0000 0.0000 8.8869 + + Paramagnetic contribution in ppm: + + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) para sigma: -5012.82 + -5012.8197 0.0000 0.0000 + 0.0000 -5012.8197 -0.0000 + 0.0000 -0.0000 -5012.8197 + + Atom 2 O pos: ( 0.250000 0.250000 0.250000) para sigma: -471.43 + -471.4308 0.0000 0.0000 + 0.0000 -471.4308 -0.0000 + 0.0000 -0.0000 -471.4308 + + Atom 3 O pos: ( 0.750000 0.750000 0.750000) para sigma: -471.43 + -471.4308 0.0000 0.0000 + 0.0000 -471.4308 -0.0000 + 0.0000 -0.0000 -471.4308 + + + Total NMR chemical shifts in ppm: --------------------------------------- + (adopting the Simpson convention for anisotropy and asymmetry)----------- + + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) Total sigma: 484.92 + 484.9198 0.0000 0.0000 + 0.0000 484.9198 -0.0000 + 0.0000 -0.0000 484.9198 + + Ce 1 anisotropy: -0.00 eta: 0.0000 + Ce 1 sigma_11= 484.92 axis=( -0.100346 -0.638314 0.763208) + Ce 1 sigma_22= 484.92 axis=( 0.893501 0.279645 0.351360) + Ce 1 sigma_33= 484.92 axis=( 0.437705 -0.717185 -0.542273) + + Atom 2 O pos: ( 0.250000 0.250000 0.250000) Total sigma: -674.31 + -674.3114 0.0000 0.0000 + 0.0000 -674.3114 -0.0000 + 0.0000 -0.0000 -674.3114 + + O 2 anisotropy: -0.00 eta: 0.0000 + O 2 sigma_11= -674.31 axis=( 0.392889 0.897424 0.200672) + O 2 sigma_22= -674.31 axis=( 0.089013 -0.254309 0.963018) + O 2 sigma_33= -674.31 axis=( -0.915268 0.360497 0.179797) + + Atom 3 O pos: ( 0.750000 0.750000 0.750000) Total sigma: -674.31 + -674.3114 0.0000 0.0000 + 0.0000 -674.3114 -0.0000 + 0.0000 -0.0000 -674.3114 + + O 3 anisotropy: -0.00 eta: 0.0000 + O 3 sigma_11= -674.31 axis=( 0.012410 0.830305 0.557171) + O 3 sigma_22= -674.31 axis=( 0.083045 -0.556145 0.826926) + O 3 sigma_33= -674.31 axis=( -0.996469 -0.036008 0.075854) + + Initialization: + gipaw_setup : 0.08s CPU 0.08s WALL ( 1 calls) + + Linear response + greenf : 44.93s CPU 46.80s WALL ( 168 calls) + cgsolve : 44.84s CPU 46.71s WALL ( 168 calls) + ch_psi : 44.31s CPU 46.16s WALL ( 7165 calls) + h_psiq : 42.49s CPU 44.27s WALL ( 7165 calls) + + Apply operators + h_psi : 53.45s CPU 55.76s WALL ( 27428 calls) + apply_vel : 0.57s CPU 0.59s WALL ( 168 calls) + + Induced current + j_para : 3.50s CPU 3.65s WALL ( 96 calls) + biot_savart : 0.01s CPU 0.01s WALL ( 1 calls) + + Other routines + + General routines + calbec : 2.85s CPU 2.99s WALL ( 90829 calls) + fft : 0.01s CPU 0.01s WALL ( 30 calls) + fftw : 50.08s CPU 52.23s WALL ( 229038 calls) + davcio : 0.00s CPU 0.00s WALL ( 128 calls) + + Parallel routines + fft_scatter : 8.24s CPU 8.64s WALL ( 229068 calls) + + Plugins + + + GIPAW : 1m 2.85s CPU 1m 5.59s WALL + + + This run was terminated on: 11:43: 8 29May2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/Hubbard/7.2/CeO2-nmr.in b/tests/Hubbard/7.2/CeO2-nmr.in new file mode 100644 index 0000000..8786840 --- /dev/null +++ b/tests/Hubbard/7.2/CeO2-nmr.in @@ -0,0 +1,11 @@ +&inputgipaw + job = 'nmr' + prefix = 'ceo2' + tmp_dir = '/tmp/ceresoli/' + restart_mode = 'from_scratch' + diagonalization = 'cg' + verbosity = 'high' + q_gipaw = 0.01 + spline_ps = .true. + use_nmr_macroscopic_shape = .true. +/ diff --git a/tests/Hubbard/7.2/CeO2-scf-U0.in b/tests/Hubbard/7.2/CeO2-scf-U0.in new file mode 100644 index 0000000..a535180 --- /dev/null +++ b/tests/Hubbard/7.2/CeO2-scf-U0.in @@ -0,0 +1,35 @@ +&control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'ceo2' + pseudo_dir = './pseudo/' + outdir = '/tmp/ceresoli/' + tstress = .true. + tprnfor = .true. +/ +&system + ibrav = 2 + a = 5.409719944 + nat = 3 + ntyp = 2 + ecutwfc = 120 +/ +&electrons + diagonalization = 'david' + conv_thr = 1e-8 + diago_thr_init = 1e-4 + mixing_beta = 0.2 +/ + +ATOMIC_SPECIES +Ce 0.000 Ce.pbe-tm-semi-dc-dipaw.UPF +O 0.000 O.pbe-tm-gipaw-dc.UPF + +K_POINTS automatic +4 4 4 0 0 0 + +ATOMIC_POSITIONS alat +Ce 0.00 0.00 0.00 +O 0.25 0.25 0.25 +O 0.75 0.75 0.75 + diff --git a/tests/Hubbard/7.2/CeO2-scf-U0.out b/tests/Hubbard/7.2/CeO2-scf-U0.out new file mode 100644 index 0000000..4f5b055 --- /dev/null +++ b/tests/Hubbard/7.2/CeO2-scf-U0.out @@ -0,0 +1,844 @@ + + Program PWSCF v.7.2 starts on 29May2023 at 11:40:33 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + 28379 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + WARNING: atomic wfc # 2 for atom typeCe has zero norm + WARNING: atomic wfc # 5 for atom typeCe has zero norm + WARNING: atomic wfc # 7 for atom typeCe has zero norm + + R & G space division: proc/nbgrp/npool/nimage = 4 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 433 433 124 11861 11861 1779 + Max 434 434 126 11863 11863 1781 + Sum 1735 1735 499 47447 47447 7119 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 10.2229 a.u. + unit-cell volume = 267.0920 (a.u.)^3 + number of atoms/cell = 3 + number of atomic types = 2 + number of electrons = 24.00 + number of Kohn-Sham states= 12 + kinetic-energy cutoff = 120.0000 Ry + charge density cutoff = 480.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.2000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + + celldm(1)= 10.222889 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Ce read from file: + ./pseudo/Ce.pbe-tm-semi-dc-dipaw.UPF + MD5 check sum: 6824a9a3529fdd92587692c433c8c225 + Pseudo is Norm-conserving + core correction, Zval = 12.0 + Generated using "atomic" code by A. Dal Corso v.6.2 + Using radial grid of 1667 points, 3 beta functions with: + l(1) = 3 + l(2) = 2 + l(3) = 1 + + PseudoPot. # 2 for O read from file: + ./pseudo/O.pbe-tm-gipaw-dc.UPF + MD5 check sum: cd70c9dcf1f7d755502eb127a1501eea + Pseudo is Norm-conserving, Zval = 6.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 1469 points, 1 beta functions with: + l(1) = 0 + + atomic species valence mass pseudopotential + Ce 12.00 140.11600 Ce( 1.00) + O 6.00 15.99940 O ( 1.00) + + 48 Sym. Ops., with inversion, found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Ce tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 O tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + 3 O tau( 3) = ( 0.7500000 0.7500000 0.7500000 ) + + number of k points= 8 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 + k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000 + k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000 + k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000 + k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000 + k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000 + k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500 + k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000 + + Dense grid: 47447 G-vectors FFT dimensions: ( 54, 54, 54) + + Estimated max dynamical RAM per process > 13.80 MB + + Estimated total dynamical RAM > 55.20 MB + + Initial potential from superposition of free atoms + + starting charge 22.0000, renormalised to 24.0000 + Starting wfcs are 32 randomized atomic wfcs + + total cpu time spent up to now is 0.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.00E-04, avg # of iterations = 4.1 + + total cpu time spent up to now is 0.6 secs + + total energy = -161.29276144 Ry + estimated scf accuracy < 1.45652117 Ry + + iteration # 2 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 6.07E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.7 secs + + total energy = -160.96550618 Ry + estimated scf accuracy < 0.60517779 Ry + + iteration # 3 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.52E-03, avg # of iterations = 5.2 + + total cpu time spent up to now is 0.9 secs + + total energy = -161.07662687 Ry + estimated scf accuracy < 0.17299101 Ry + + iteration # 4 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 7.21E-04, avg # of iterations = 5.0 + + total cpu time spent up to now is 1.1 secs + + total energy = -161.05166352 Ry + estimated scf accuracy < 0.38528998 Ry + + iteration # 5 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 7.21E-04, avg # of iterations = 7.8 + + total cpu time spent up to now is 1.4 secs + + total energy = -161.23394012 Ry + estimated scf accuracy < 0.43688111 Ry + + iteration # 6 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 7.21E-04, avg # of iterations = 1.1 + + total cpu time spent up to now is 1.5 secs + + total energy = -161.23896027 Ry + estimated scf accuracy < 0.50087817 Ry + + iteration # 7 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 7.21E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 1.7 secs + + total energy = -160.97370637 Ry + estimated scf accuracy < 0.52063805 Ry + + iteration # 8 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 7.21E-04, avg # of iterations = 7.1 + + total cpu time spent up to now is 1.9 secs + + total energy = -161.21753622 Ry + estimated scf accuracy < 0.26379116 Ry + + iteration # 9 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 7.21E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 2.0 secs + + total energy = -161.20316835 Ry + estimated scf accuracy < 0.21362484 Ry + + iteration # 10 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 7.21E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 2.2 secs + + total energy = -161.25282248 Ry + estimated scf accuracy < 0.17379075 Ry + + iteration # 11 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 7.21E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 2.3 secs + + total energy = -161.14731654 Ry + estimated scf accuracy < 0.28547085 Ry + + iteration # 12 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 7.21E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.5 secs + + total energy = -161.20893907 Ry + estimated scf accuracy < 0.08510478 Ry + + iteration # 13 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.55E-04, avg # of iterations = 1.1 + + total cpu time spent up to now is 2.6 secs + + total energy = -161.20904588 Ry + estimated scf accuracy < 0.16710859 Ry + + iteration # 14 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.55E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 2.7 secs + + total energy = -161.08541800 Ry + estimated scf accuracy < 0.16473525 Ry + + iteration # 15 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 3.55E-04, avg # of iterations = 13.2 + + total cpu time spent up to now is 3.1 secs + + total energy = -161.21604894 Ry + estimated scf accuracy < 3.35499288 Ry + + iteration # 16 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.55E-04, avg # of iterations = 6.0 + + total cpu time spent up to now is 3.3 secs + + total energy = -161.15797912 Ry + estimated scf accuracy < 1.23494899 Ry + + iteration # 17 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.55E-04, avg # of iterations = 6.2 + + total cpu time spent up to now is 3.5 secs + + total energy = -161.17685351 Ry + estimated scf accuracy < 0.31867647 Ry + + iteration # 18 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.55E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 3.6 secs + + total energy = -161.18528230 Ry + estimated scf accuracy < 0.20443323 Ry + + iteration # 19 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.55E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 3.8 secs + + total energy = -161.20227729 Ry + estimated scf accuracy < 0.20050718 Ry + + iteration # 20 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.55E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 3.9 secs + + total energy = -161.14156131 Ry + estimated scf accuracy < 0.22906504 Ry + + iteration # 21 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.55E-04, avg # of iterations = 6.0 + + total cpu time spent up to now is 4.1 secs + + total energy = -161.16354047 Ry + estimated scf accuracy < 0.00818530 Ry + + iteration # 22 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.41E-05, avg # of iterations = 12.0 + + total cpu time spent up to now is 4.5 secs + + total energy = -161.17797471 Ry + estimated scf accuracy < 0.16861003 Ry + + iteration # 23 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.41E-05, avg # of iterations = 7.0 + + total cpu time spent up to now is 4.7 secs + + total energy = -161.18154656 Ry + estimated scf accuracy < 0.04962792 Ry + + iteration # 24 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.41E-05, avg # of iterations = 1.5 + + total cpu time spent up to now is 4.9 secs + + total energy = -161.18124132 Ry + estimated scf accuracy < 0.04165909 Ry + + iteration # 25 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.41E-05, avg # of iterations = 1.0 + + total cpu time spent up to now is 5.0 secs + + total energy = -161.18382945 Ry + estimated scf accuracy < 0.03958956 Ry + + iteration # 26 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.41E-05, avg # of iterations = 1.0 + + total cpu time spent up to now is 5.1 secs + + total energy = -161.18031445 Ry + estimated scf accuracy < 0.04323010 Ry + + iteration # 27 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.41E-05, avg # of iterations = 1.1 + + total cpu time spent up to now is 5.3 secs + + total energy = -161.18068826 Ry + estimated scf accuracy < 0.03329708 Ry + + iteration # 28 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.41E-05, avg # of iterations = 1.0 + + total cpu time spent up to now is 5.4 secs + + total energy = -161.17444456 Ry + estimated scf accuracy < 0.03329389 Ry + + iteration # 29 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.41E-05, avg # of iterations = 6.1 + + total cpu time spent up to now is 5.6 secs + + total energy = -161.17501219 Ry + estimated scf accuracy < 0.00481200 Ry + + iteration # 30 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.00E-05, avg # of iterations = 8.1 + + total cpu time spent up to now is 5.9 secs + + total energy = -161.17843493 Ry + estimated scf accuracy < 0.00957183 Ry + + iteration # 31 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.00E-05, avg # of iterations = 1.1 + + total cpu time spent up to now is 6.0 secs + + total energy = -161.18313445 Ry + estimated scf accuracy < 0.00553460 Ry + + iteration # 32 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.00E-05, avg # of iterations = 7.4 + + total cpu time spent up to now is 6.3 secs + + total energy = -161.17675423 Ry + estimated scf accuracy < 0.04641727 Ry + + iteration # 33 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.00E-05, avg # of iterations = 7.0 + + total cpu time spent up to now is 6.5 secs + + total energy = -161.17549104 Ry + estimated scf accuracy < 0.00986608 Ry + + iteration # 34 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.00E-05, avg # of iterations = 7.2 + + total cpu time spent up to now is 6.8 secs + + total energy = -161.17740967 Ry + estimated scf accuracy < 0.00439201 Ry + + iteration # 35 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.83E-05, avg # of iterations = 5.0 + + total cpu time spent up to now is 6.9 secs + + total energy = -161.17850225 Ry + estimated scf accuracy < 0.00011096 Ry + + iteration # 36 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 4.62E-07, avg # of iterations = 14.6 + + total cpu time spent up to now is 7.3 secs + + total energy = -161.17995800 Ry + estimated scf accuracy < 0.00870333 Ry + + iteration # 37 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 1.6 + + total cpu time spent up to now is 7.5 secs + + total energy = -161.18026779 Ry + estimated scf accuracy < 0.00901110 Ry + + iteration # 38 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 6.0 + + total cpu time spent up to now is 7.7 secs + + total energy = -161.18004795 Ry + estimated scf accuracy < 0.01158673 Ry + + iteration # 39 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 7.8 secs + + total energy = -161.17897311 Ry + estimated scf accuracy < 0.01111141 Ry + + iteration # 40 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 8.8 + + total cpu time spent up to now is 8.1 secs + + total energy = -161.17907309 Ry + estimated scf accuracy < 0.00475522 Ry + + iteration # 41 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 1.6 + + total cpu time spent up to now is 8.3 secs + + total energy = -161.17892487 Ry + estimated scf accuracy < 0.00451252 Ry + + iteration # 42 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 2.4 + + total cpu time spent up to now is 8.4 secs + + total energy = -161.17893730 Ry + estimated scf accuracy < 0.00395825 Ry + + iteration # 43 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 8.5 secs + + total energy = -161.17896846 Ry + estimated scf accuracy < 0.00391515 Ry + + iteration # 44 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 1.6 + + total cpu time spent up to now is 8.7 secs + + total energy = -161.17822474 Ry + estimated scf accuracy < 0.00388461 Ry + + iteration # 45 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 11.9 + + total cpu time spent up to now is 9.0 secs + + total energy = -161.17855970 Ry + estimated scf accuracy < 0.00013373 Ry + + iteration # 46 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 5.5 + + total cpu time spent up to now is 9.2 secs + + total energy = -161.17858122 Ry + estimated scf accuracy < 0.00000411 Ry + + iteration # 47 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.71E-08, avg # of iterations = 11.1 + + total cpu time spent up to now is 9.6 secs + + total energy = -161.17856866 Ry + estimated scf accuracy < 0.00006162 Ry + + iteration # 48 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.71E-08, avg # of iterations = 14.8 + + total cpu time spent up to now is 10.0 secs + + total energy = -161.17852634 Ry + estimated scf accuracy < 0.00031418 Ry + + iteration # 49 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.71E-08, avg # of iterations = 13.5 + + total cpu time spent up to now is 10.4 secs + + total energy = -161.17859427 Ry + estimated scf accuracy < 0.00006191 Ry + + iteration # 50 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.71E-08, avg # of iterations = 7.9 + + total cpu time spent up to now is 10.7 secs + + total energy = -161.17860016 Ry + estimated scf accuracy < 0.00000110 Ry + + iteration # 51 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.59E-09, avg # of iterations = 9.1 + + total cpu time spent up to now is 11.0 secs + + total energy = -161.17860138 Ry + estimated scf accuracy < 0.00000403 Ry + + iteration # 52 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.59E-09, avg # of iterations = 1.1 + + total cpu time spent up to now is 11.1 secs + + total energy = -161.17860035 Ry + estimated scf accuracy < 0.00000290 Ry + + iteration # 53 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 4.59E-09, avg # of iterations = 8.5 + + total cpu time spent up to now is 11.4 secs + + total energy = -161.17860112 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 54 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.52E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 11.5 secs + + total energy = -161.17860117 Ry + estimated scf accuracy < 0.00000022 Ry + + iteration # 55 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 9.08E-10, avg # of iterations = 2.5 + + total cpu time spent up to now is 11.7 secs + + total energy = -161.17860136 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 56 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 9.08E-10, avg # of iterations = 5.9 + + total cpu time spent up to now is 11.9 secs + + total energy = -161.17860139 Ry + estimated scf accuracy < 0.00000143 Ry + + iteration # 57 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 9.08E-10, avg # of iterations = 1.0 + + total cpu time spent up to now is 12.0 secs + + total energy = -161.17860141 Ry + estimated scf accuracy < 0.00000131 Ry + + iteration # 58 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 9.08E-10, avg # of iterations = 1.0 + + total cpu time spent up to now is 12.2 secs + + total energy = -161.17860159 Ry + estimated scf accuracy < 0.00000137 Ry + + iteration # 59 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 9.08E-10, avg # of iterations = 5.5 + + total cpu time spent up to now is 12.3 secs + + total energy = -161.17860162 Ry + estimated scf accuracy < 0.00000263 Ry + + iteration # 60 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 9.08E-10, avg # of iterations = 1.0 + + total cpu time spent up to now is 12.5 secs + + total energy = -161.17860158 Ry + estimated scf accuracy < 0.00000262 Ry + + iteration # 61 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 9.08E-10, avg # of iterations = 1.0 + + total cpu time spent up to now is 12.6 secs + + total energy = -161.17860128 Ry + estimated scf accuracy < 0.00000253 Ry + + iteration # 62 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 9.08E-10, avg # of iterations = 5.1 + + total cpu time spent up to now is 12.8 secs + + total energy = -161.17860092 Ry + estimated scf accuracy < 0.00000149 Ry + + iteration # 63 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 9.08E-10, avg # of iterations = 7.2 + + total cpu time spent up to now is 13.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): + + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + 7.2711 10.5867 10.5867 10.5867 + + k =-0.2500 0.2500-0.2500 ( 5952 PWs) bands (ev): + + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 + + k = 0.5000-0.5000 0.5000 ( 5936 PWs) bands (ev): + + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 + + k = 0.0000 0.5000 0.0000 ( 5942 PWs) bands (ev): + + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 + + k = 0.7500-0.2500 0.7500 ( 5924 PWs) bands (ev): + + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 + + k = 0.5000 0.0000 0.5000 ( 5933 PWs) bands (ev): + + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 + + k = 0.0000-1.0000 0.0000 ( 5914 PWs) bands (ev): + + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 + + k =-0.5000-1.0000 0.0000 ( 5940 PWs) bands (ev): + + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 + + highest occupied level (ev): 11.1882 + +! total energy = -161.17860113 Ry + estimated scf accuracy < 3.8E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = -12.49234581 Ry + hartree contribution = 24.01939568 Ry + xc contribution = -45.56463228 Ry + ewald contribution = -127.14101872 Ry + + convergence has been achieved in 63 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The ionic contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000 + atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 + The local contribution to forces + atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The core correction contribution to forces + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 58.25 + 0.00039600 0.00000000 -0.00000000 58.25 0.00 -0.00 + 0.00000000 0.00039600 -0.00000000 0.00 58.25 -0.00 + 0.00000000 0.00000000 0.00039600 0.00 0.00 58.25 + + + Writing all to output data dir /tmp/ceresoli/ceo2.save/ + + init_run : 0.23s CPU 0.25s WALL ( 1 calls) + electrons : 12.20s CPU 12.72s WALL ( 1 calls) + forces : 0.02s CPU 0.02s WALL ( 1 calls) + stress : 0.08s CPU 0.10s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.13s CPU 0.14s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.04s CPU 0.04s WALL ( 1 calls) + + Called by electrons: + c_bands : 10.01s CPU 10.43s WALL ( 63 calls) + sum_band : 1.63s CPU 1.69s WALL ( 63 calls) + v_of_rho : 0.46s CPU 0.49s WALL ( 64 calls) + mix_rho : 0.10s CPU 0.10s WALL ( 63 calls) + + Called by c_bands: + init_us_2 : 0.19s CPU 0.19s WALL ( 1032 calls) + init_us_2:cp : 0.18s CPU 0.19s WALL ( 1032 calls) + cegterg : 9.63s CPU 10.04s WALL ( 504 calls) + + Called by *egterg: + cdiaghg : 0.22s CPU 0.24s WALL ( 2871 calls) + h_psi : 8.78s CPU 9.15s WALL ( 2879 calls) + g_psi : 0.04s CPU 0.04s WALL ( 2367 calls) + + Called by h_psi: + h_psi:calbec : 0.13s CPU 0.14s WALL ( 2879 calls) + vloc_psi : 8.52s CPU 8.87s WALL ( 2879 calls) + add_vuspsi : 0.11s CPU 0.12s WALL ( 2879 calls) + + General routines + calbec : 0.13s CPU 0.14s WALL ( 2919 calls) + fft : 0.21s CPU 0.22s WALL ( 664 calls) + ffts : 0.02s CPU 0.02s WALL ( 63 calls) + fftw : 9.24s CPU 9.61s WALL ( 43908 calls) + + Parallel routines + + PWSCF : 12.62s CPU 13.19s WALL + + + This run was terminated on: 11:40:46 29May2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/Hubbard/7.2/CeO2-scf-U5.in b/tests/Hubbard/7.2/CeO2-scf-U5.in new file mode 100644 index 0000000..d98e140 --- /dev/null +++ b/tests/Hubbard/7.2/CeO2-scf-U5.in @@ -0,0 +1,39 @@ +&control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'ceo2' + pseudo_dir = './pseudo/' + outdir = '/tmp/ceresoli/' + tstress = .true. + tprnfor = .true. +/ +&system + ibrav = 2 + a = 5.409719944 + nat = 3 + ntyp = 2 + ecutwfc = 120 +/ +&electrons + diagonalization = 'david' + conv_thr = 1e-8 + diago_thr_init = 1e-4 + mixing_beta = 0.2 +/ + +ATOMIC_SPECIES +Ce 0.000 Ce.pbe-tm-semi-dc-dipaw.UPF +O 0.000 O.pbe-tm-gipaw-dc.UPF + +K_POINTS automatic +4 4 4 0 0 0 + +ATOMIC_POSITIONS alat +Ce 0.00 0.00 0.00 +O 0.25 0.25 0.25 +O 0.75 0.75 0.75 + +HUBBARD atomic +U Ce-4f 5.0 +U O-2p 1e-4 + diff --git a/tests/Hubbard/7.2/CeO2-scf-U5.out b/tests/Hubbard/7.2/CeO2-scf-U5.out new file mode 100644 index 0000000..54ad784 --- /dev/null +++ b/tests/Hubbard/7.2/CeO2-scf-U5.out @@ -0,0 +1,740 @@ + + Program PWSCF v.7.2 starts on 29May2023 at 11:41:53 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + 28387 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + WARNING: atomic wfc # 2 for atom typeCe has zero norm + WARNING: atomic wfc # 5 for atom typeCe has zero norm + WARNING: atomic wfc # 7 for atom typeCe has zero norm + + R & G space division: proc/nbgrp/npool/nimage = 4 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 433 433 124 11861 11861 1779 + Max 434 434 126 11863 11863 1781 + Sum 1735 1735 499 47447 47447 7119 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 10.2229 a.u. + unit-cell volume = 267.0920 (a.u.)^3 + number of atoms/cell = 3 + number of atomic types = 2 + number of electrons = 24.00 + number of Kohn-Sham states= 12 + kinetic-energy cutoff = 120.0000 Ry + charge density cutoff = 480.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.2000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + Hubbard projectors: atomic + Hubbard parameters of DFT+U (Dudarev formulation) in eV: + U(Ce-4f) = 5.0000 + U(O-2p) = 0.0001 + + Internal variables: lda_plus_u = T, lda_plus_u_kind = 0 + + celldm(1)= 10.222889 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Ce read from file: + ./pseudo/Ce.pbe-tm-semi-dc-dipaw.UPF + MD5 check sum: 6824a9a3529fdd92587692c433c8c225 + Pseudo is Norm-conserving + core correction, Zval = 12.0 + Generated using "atomic" code by A. Dal Corso v.6.2 + Using radial grid of 1667 points, 3 beta functions with: + l(1) = 3 + l(2) = 2 + l(3) = 1 + + PseudoPot. # 2 for O read from file: + ./pseudo/O.pbe-tm-gipaw-dc.UPF + MD5 check sum: cd70c9dcf1f7d755502eb127a1501eea + Pseudo is Norm-conserving, Zval = 6.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 1469 points, 1 beta functions with: + l(1) = 0 + + atomic species valence mass pseudopotential + Ce 12.00 140.11600 Ce( 1.00) + O 6.00 15.99940 O ( 1.00) + + 48 Sym. Ops., with inversion, found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Ce tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 O tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + 3 O tau( 3) = ( 0.7500000 0.7500000 0.7500000 ) + + number of k points= 8 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 + k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000 + k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000 + k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000 + k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000 + k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000 + k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500 + k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000 + + Dense grid: 47447 G-vectors FFT dimensions: ( 54, 54, 54) + + Estimated max dynamical RAM per process > 16.45 MB + + Estimated total dynamical RAM > 65.79 MB + + Initial potential from superposition of free atoms + + starting charge 22.0000, renormalised to 24.0000 + + STARTING HUBBARD OCCUPATIONS: + + =================== HUBBARD OCCUPATIONS =================== + ------------------------ ATOM 1 ------------------------ + Tr[ns( 1)] = 1.00000 + eigenvalues: + 0.071 0.071 0.071 0.071 0.071 0.071 0.071 + eigenvectors (columns): + 1.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 1.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 1.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 1.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 1.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 1.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 1.000 + occupation matrix ns (before diag.): + 0.071 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.071 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.071 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.071 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.071 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 0.071 0.000 + 0.000 0.000 0.000 0.000 0.000 0.000 0.071 + ------------------------ ATOM 2 ------------------------ + Tr[ns( 2)] = 4.00000 + eigenvalues: + 0.667 0.667 0.667 + eigenvectors (columns): + 1.000 0.000 0.000 + 0.000 1.000 0.000 + 0.000 0.000 1.000 + occupation matrix ns (before diag.): + 0.667 0.000 0.000 + 0.000 0.667 0.000 + 0.000 0.000 0.667 + ------------------------ ATOM 3 ------------------------ + Tr[ns( 3)] = 4.00000 + eigenvalues: + 0.667 0.667 0.667 + eigenvectors (columns): + 1.000 0.000 0.000 + 0.000 1.000 0.000 + 0.000 0.000 1.000 + occupation matrix ns (before diag.): + 0.667 0.000 0.000 + 0.000 0.667 0.000 + 0.000 0.000 0.667 + + Number of occupied Hubbard levels = 9.0000 + + Atomic wfc used for Hubbard projectors are NOT orthogonalized + + Starting wfcs are 32 randomized atomic wfcs + + total cpu time spent up to now is 0.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.00E-04, avg # of iterations = 4.4 + + =================== HUBBARD OCCUPATIONS =================== + ------------------------ ATOM 1 ------------------------ + Tr[ns( 1)] = 0.28276 + eigenvalues: + 0.014 0.014 0.014 0.017 0.017 0.017 0.047 + eigenvectors (columns): + -0.000 0.000 -0.000 0.848 0.529 -0.024 0.000 + 0.264 -0.248 0.703 0.315 -0.497 0.169 0.000 + 0.214 -0.689 -0.324 0.078 -0.151 -0.588 -0.000 + 0.903 0.377 -0.206 0.000 0.000 -0.000 -0.000 + 0.000 -0.000 -0.000 -0.000 0.000 0.000 1.000 + 0.205 -0.192 0.544 -0.407 0.642 -0.218 -0.000 + -0.166 0.534 0.251 0.100 -0.195 -0.760 0.000 + occupation matrix ns (before diag.): + 0.017 -0.000 0.000 0.000 0.000 0.000 -0.000 + -0.000 0.015 -0.000 0.000 0.000 -0.001 -0.000 + 0.000 -0.000 0.015 0.000 -0.000 -0.000 0.001 + 0.000 0.000 0.000 0.014 -0.000 -0.000 0.000 + 0.000 0.000 -0.000 -0.000 0.047 -0.000 0.000 + 0.000 -0.001 -0.000 -0.000 -0.000 0.016 0.000 + -0.000 -0.000 0.001 0.000 0.000 0.000 0.016 + ------------------------ ATOM 2 ------------------------ + Tr[ns( 2)] = 5.80003 + eigenvalues: + 0.967 0.967 0.967 + eigenvectors (columns): + 0.379 -0.394 -0.837 + 0.767 -0.373 0.523 + 0.518 0.840 -0.161 + occupation matrix ns (before diag.): + 0.967 -0.000 -0.000 + -0.000 0.967 -0.000 + -0.000 -0.000 0.967 + ------------------------ ATOM 3 ------------------------ + Tr[ns( 3)] = 5.80003 + eigenvalues: + 0.967 0.967 0.967 + eigenvectors (columns): + 0.456 -0.401 -0.794 + 0.761 -0.287 0.582 + 0.461 0.870 -0.175 + occupation matrix ns (before diag.): + 0.967 -0.000 -0.000 + -0.000 0.967 -0.000 + -0.000 -0.000 0.967 + + Number of occupied Hubbard levels = 11.8828 + + total cpu time spent up to now is 0.6 secs + + total energy = -161.21078601 Ry + estimated scf accuracy < 1.53911397 Ry + + iteration # 2 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 6.41E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.8 secs + + total energy = -160.86231849 Ry + estimated scf accuracy < 0.63937947 Ry + + iteration # 3 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.66E-03, avg # of iterations = 2.5 + + total cpu time spent up to now is 1.0 secs + + total energy = -160.94871302 Ry + estimated scf accuracy < 0.08425733 Ry + + iteration # 4 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.51E-04, avg # of iterations = 6.9 + + total cpu time spent up to now is 1.2 secs + + total energy = -160.99598763 Ry + estimated scf accuracy < 0.00475247 Ry + + iteration # 5 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.98E-05, avg # of iterations = 11.5 + + total cpu time spent up to now is 1.5 secs + + total energy = -161.01676300 Ry + estimated scf accuracy < 0.01576106 Ry + + iteration # 6 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.98E-05, avg # of iterations = 7.9 + + total cpu time spent up to now is 1.8 secs + + total energy = -161.04708556 Ry + estimated scf accuracy < 0.05975677 Ry + + iteration # 7 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 1 eigenvalues not converged + ethr = 1.98E-05, avg # of iterations = 14.4 + + total cpu time spent up to now is 2.2 secs + + total energy = -160.93873448 Ry + estimated scf accuracy < 0.56478126 Ry + + iteration # 8 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.98E-05, avg # of iterations = 14.9 + + total cpu time spent up to now is 2.6 secs + + total energy = -161.01254221 Ry + estimated scf accuracy < 0.00353128 Ry + + iteration # 9 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.47E-05, avg # of iterations = 7.0 + + total cpu time spent up to now is 2.9 secs + + total energy = -161.01517473 Ry + estimated scf accuracy < 0.01451962 Ry + + iteration # 10 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.47E-05, avg # of iterations = 1.0 + + total cpu time spent up to now is 3.0 secs + + total energy = -161.01282615 Ry + estimated scf accuracy < 0.01346281 Ry + + iteration # 11 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.47E-05, avg # of iterations = 3.9 + + total cpu time spent up to now is 3.2 secs + + total energy = -161.01125018 Ry + estimated scf accuracy < 0.00529505 Ry + + iteration # 12 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.47E-05, avg # of iterations = 7.8 + + total cpu time spent up to now is 3.5 secs + + total energy = -161.01430762 Ry + estimated scf accuracy < 0.00205034 Ry + + iteration # 13 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 8.54E-06, avg # of iterations = 5.1 + + total cpu time spent up to now is 3.6 secs + + total energy = -161.01455968 Ry + estimated scf accuracy < 0.00545665 Ry + + iteration # 14 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 8.54E-06, avg # of iterations = 1.0 + + total cpu time spent up to now is 3.8 secs + + total energy = -161.01158502 Ry + estimated scf accuracy < 0.00527787 Ry + + iteration # 15 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 8.54E-06, avg # of iterations = 7.4 + + total cpu time spent up to now is 4.1 secs + + total energy = -161.01374551 Ry + estimated scf accuracy < 0.00223688 Ry + + iteration # 16 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 8.54E-06, avg # of iterations = 1.0 + + total cpu time spent up to now is 4.2 secs + + total energy = -161.01317607 Ry + estimated scf accuracy < 0.00214538 Ry + + iteration # 17 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 8.54E-06, avg # of iterations = 2.2 + + total cpu time spent up to now is 4.4 secs + + total energy = -161.01311788 Ry + estimated scf accuracy < 0.00070809 Ry + + iteration # 18 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.95E-06, avg # of iterations = 5.6 + + total cpu time spent up to now is 4.6 secs + + total energy = -161.01335414 Ry + estimated scf accuracy < 0.00000635 Ry + + iteration # 19 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 2.65E-08, avg # of iterations = 15.4 + + total cpu time spent up to now is 5.0 secs + + total energy = -161.01342746 Ry + estimated scf accuracy < 0.00018568 Ry + + iteration # 20 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.65E-08, avg # of iterations = 5.6 + + total cpu time spent up to now is 5.2 secs + + total energy = -161.01343442 Ry + estimated scf accuracy < 0.00011206 Ry + + iteration # 21 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.65E-08, avg # of iterations = 1.0 + + total cpu time spent up to now is 5.4 secs + + total energy = -161.01339824 Ry + estimated scf accuracy < 0.00012849 Ry + + iteration # 22 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 2.65E-08, avg # of iterations = 10.4 + + total cpu time spent up to now is 5.7 secs + + total energy = -161.01341517 Ry + estimated scf accuracy < 0.00000077 Ry + + iteration # 23 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.21E-09, avg # of iterations = 11.1 + + total cpu time spent up to now is 6.1 secs + + total energy = -161.01341660 Ry + estimated scf accuracy < 0.00001044 Ry + + iteration # 24 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.21E-09, avg # of iterations = 5.1 + + total cpu time spent up to now is 6.3 secs + + total energy = -161.01341442 Ry + estimated scf accuracy < 0.00000476 Ry + + iteration # 25 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.21E-09, avg # of iterations = 10.2 + + total cpu time spent up to now is 6.6 secs + + total energy = -161.01341770 Ry + estimated scf accuracy < 0.00000352 Ry + + iteration # 26 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.21E-09, avg # of iterations = 4.2 + + total cpu time spent up to now is 6.8 secs + + total energy = -161.01341637 Ry + estimated scf accuracy < 0.00000567 Ry + + iteration # 27 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.21E-09, avg # of iterations = 3.1 + + total cpu time spent up to now is 7.0 secs + + total energy = -161.01341645 Ry + estimated scf accuracy < 0.00000221 Ry + + iteration # 28 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.21E-09, avg # of iterations = 1.1 + + total cpu time spent up to now is 7.2 secs + + total energy = -161.01341621 Ry + estimated scf accuracy < 0.00000173 Ry + + iteration # 29 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.21E-09, avg # of iterations = 5.9 + + total cpu time spent up to now is 7.4 secs + + total energy = -161.01341635 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 30 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 1.58E-09, avg # of iterations = 4.5 + + total cpu time spent up to now is 7.5 secs + + total energy = -161.01341642 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 31 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 3.56E-10, avg # of iterations = 4.9 + + total cpu time spent up to now is 7.7 secs + + total energy = -161.01341647 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 32 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 6.11E-11, avg # of iterations = 8.0 + + total cpu time spent up to now is 8.0 secs + + total energy = -161.01341643 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 33 ecut= 120.00 Ry beta= 0.20 + Davidson diagonalization with overlap + ethr = 6.11E-11, avg # of iterations = 7.1 + + total cpu time spent up to now is 8.3 secs + + End of self-consistent calculation + + =================== HUBBARD OCCUPATIONS =================== + ------------------------ ATOM 1 ------------------------ + Tr[ns( 1)] = 0.82550 + eigenvalues: + 0.032 0.032 0.032 0.052 0.052 0.052 0.161 + eigenvectors (columns): + -0.000 0.000 -0.000 -0.965 0.260 -0.036 0.000 + 0.297 -0.501 -0.535 -0.156 -0.545 0.231 0.000 + 0.729 0.256 0.165 -0.040 -0.229 -0.567 -0.000 + 0.087 -0.703 0.706 -0.000 -0.000 -0.000 -0.000 + 0.000 -0.000 0.000 0.000 0.000 0.000 1.000 + 0.230 -0.388 -0.414 0.201 0.704 -0.299 -0.000 + -0.565 -0.198 -0.128 -0.052 -0.295 -0.731 0.000 + occupation matrix ns (before diag.): + 0.052 -0.000 0.000 0.000 0.000 0.000 -0.000 + -0.000 0.039 -0.000 0.000 0.000 -0.009 -0.000 + 0.000 -0.000 0.039 0.000 -0.000 -0.000 0.009 + 0.000 0.000 0.000 0.032 -0.000 -0.000 0.000 + 0.000 0.000 -0.000 -0.000 0.161 -0.000 0.000 + 0.000 -0.009 -0.000 -0.000 -0.000 0.044 0.000 + -0.000 -0.000 0.009 0.000 0.000 0.000 0.044 + ------------------------ ATOM 2 ------------------------ + Tr[ns( 2)] = 5.50703 + eigenvalues: + 0.918 0.918 0.918 + eigenvectors (columns): + 0.410 0.620 -0.669 + 0.558 0.409 0.722 + 0.721 -0.670 -0.178 + occupation matrix ns (before diag.): + 0.918 -0.000 -0.000 + -0.000 0.918 -0.000 + -0.000 -0.000 0.918 + ------------------------ ATOM 3 ------------------------ + Tr[ns( 3)] = 5.50703 + eigenvalues: + 0.918 0.918 0.918 + eigenvectors (columns): + 0.371 0.568 -0.735 + 0.606 0.451 0.655 + 0.703 -0.688 -0.177 + occupation matrix ns (before diag.): + 0.918 -0.000 -0.000 + -0.000 0.918 -0.000 + -0.000 -0.000 0.918 + + Number of occupied Hubbard levels = 11.8396 + + k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): + + -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 + 7.4614 11.1967 11.1967 11.1967 + + k =-0.2500 0.2500-0.2500 ( 5952 PWs) bands (ev): + + -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 + 8.8570 10.6110 10.8976 10.8976 + + k = 0.5000-0.5000 0.5000 ( 5936 PWs) bands (ev): + + -22.1867 -7.4356 -4.6338 -4.5185 -4.5185 -1.1937 8.3518 8.3518 + 10.2139 10.2286 10.8904 10.8904 + + k = 0.0000 0.5000 0.0000 ( 5942 PWs) bands (ev): + + -22.2490 -6.8504 -4.5821 -4.5821 -4.1373 -1.9437 8.4379 8.4379 + 9.0107 9.1209 11.4170 11.4170 + + k = 0.7500-0.2500 0.7500 ( 5924 PWs) bands (ev): + + -22.1558 -7.2958 -6.0405 -4.6805 -3.0554 -1.4166 8.3709 9.1668 + 9.3866 10.5452 10.8985 11.1915 + + k = 0.5000 0.0000 0.5000 ( 5933 PWs) bands (ev): + + -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 + 9.6172 10.0810 10.1894 11.5907 + + k = 0.0000-1.0000 0.0000 ( 5914 PWs) bands (ev): + + -22.1259 -7.7325 -4.8319 -4.8319 -4.5603 -0.6141 7.3568 10.3169 + 10.3169 10.6358 10.6358 11.0935 + + k =-0.5000-1.0000 0.0000 ( 5940 PWs) bands (ev): + + -22.1240 -6.9223 -6.9223 -4.8602 -1.9622 -1.9622 8.5317 8.9470 + 10.4368 10.4368 10.7605 10.9723 + + highest occupied level (ev): 11.5907 + +! total energy = -161.01341645 Ry + estimated scf accuracy < 4.8E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = -12.42307858 Ry + hartree contribution = 23.84650042 Ry + xc contribution = -45.43385318 Ry + ewald contribution = -127.14101872 Ry + Hubbard energy = 0.13803362 Ry + + convergence has been achieved in 33 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 + atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 + The ionic contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000 + atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 + The local contribution to forces + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The core correction contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 + atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 100.12 + 0.00068059 0.00000000 -0.00000000 100.12 0.00 -0.00 + 0.00000000 0.00068059 -0.00000000 0.00 100.12 -0.00 + -0.00000000 0.00000000 0.00068059 -0.00 0.00 100.12 + + + Writing all to output data dir /tmp/ceresoli/ceo2.save/ + + init_run : 0.27s CPU 0.27s WALL ( 1 calls) + electrons : 7.64s CPU 7.93s WALL ( 1 calls) + forces : 0.03s CPU 0.03s WALL ( 1 calls) + stress : 0.17s CPU 0.17s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.16s CPU 0.16s WALL ( 1 calls) + potinit : 0.02s CPU 0.02s WALL ( 1 calls) + hinit0 : 0.04s CPU 0.04s WALL ( 1 calls) + + Called by electrons: + c_bands : 6.40s CPU 6.65s WALL ( 33 calls) + sum_band : 0.93s CPU 0.95s WALL ( 33 calls) + v_of_rho : 0.26s CPU 0.27s WALL ( 34 calls) + mix_rho : 0.05s CPU 0.06s WALL ( 33 calls) + + Called by c_bands: + init_us_2 : 0.11s CPU 0.11s WALL ( 576 calls) + init_us_2:cp : 0.11s CPU 0.11s WALL ( 576 calls) + cegterg : 6.19s CPU 6.43s WALL ( 264 calls) + + Called by *egterg: + cdiaghg : 0.16s CPU 0.16s WALL ( 1889 calls) + h_psi : 5.66s CPU 5.88s WALL ( 1897 calls) + g_psi : 0.03s CPU 0.03s WALL ( 1625 calls) + + Called by h_psi: + h_psi:calbec : 0.09s CPU 0.09s WALL ( 1897 calls) + vloc_psi : 5.35s CPU 5.57s WALL ( 1897 calls) + add_vuspsi : 0.07s CPU 0.08s WALL ( 1897 calls) + vhpsi : 0.13s CPU 0.13s WALL ( 1897 calls) + + General routines + calbec : 0.17s CPU 0.18s WALL ( 4210 calls) + fft : 0.12s CPU 0.13s WALL ( 364 calls) + ffts : 0.01s CPU 0.01s WALL ( 33 calls) + fftw : 5.70s CPU 5.92s WALL ( 25992 calls) + davcio : 0.00s CPU 0.00s WALL ( 8 calls) + + Parallel routines + + Hubbard U routines + new_ns : 0.03s CPU 0.03s WALL ( 33 calls) + vhpsi : 0.13s CPU 0.13s WALL ( 1897 calls) + force_hub : 0.01s CPU 0.01s WALL ( 1 calls) + 0.00s GPU ( 1 calls) + stres_hub : 0.06s CPU 0.06s WALL ( 1 calls) + + PWSCF : 8.20s CPU 8.50s WALL + + + This run was terminated on: 11:42: 2 29May2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/Hubbard/7.2/RESULTS.txt b/tests/Hubbard/7.2/RESULTS.txt new file mode 100644 index 0000000..2ecee5d --- /dev/null +++ b/tests/Hubbard/7.2/RESULTS.txt @@ -0,0 +1,8 @@ +CeO2-scf-U0.out:! total energy = -161.17860113 Ry +CeO2-scf-U5.out:! total energy = -161.01341645 Ry +CeO2-nmr-U0.out: Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) Total sigma: -1590.51 +CeO2-nmr-U0.out: Atom 2 O pos: ( 0.250000 0.250000 0.250000) Total sigma: -952.15 +CeO2-nmr-U0.out: Atom 3 O pos: ( 0.750000 0.750000 0.750000) Total sigma: -952.15 +CeO2-nmr-U5.out: Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) Total sigma: 484.92 +CeO2-nmr-U5.out: Atom 2 O pos: ( 0.250000 0.250000 0.250000) Total sigma: -674.31 +CeO2-nmr-U5.out: Atom 3 O pos: ( 0.750000 0.750000 0.750000) Total sigma: -674.31 diff --git a/tests/Hubbard/CeO2-nmr-U0.out b/tests/Hubbard/CeO2-nmr-U0.out index 24d10f5..e214e28 100644 --- a/tests/Hubbard/CeO2-nmr-U0.out +++ b/tests/Hubbard/CeO2-nmr-U0.out @@ -1,5 +1,5 @@ - Program GIPAW v.7.1 starts on 24Jun2022 at 10:44:34 + Program GIPAW v.7.2 starts on 29May2023 at 11:40:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -14,10 +14,10 @@ MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 - 6833 MiB available memory on the printing compute node when the environment starts + 28363 MiB available memory on the printing compute node when the environment starts - ***** This is GIPAW git revision 6815bf0a96558e9f565fc9a5046af02424ee7d96 ***** + ***** This is GIPAW git revision 82651a7ae3571e07e2fcac9a2193f70bfed5031c ***** ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** ***** in publications or presentations arising from this work. ***** @@ -104,7 +104,7 @@ O 4 4 0.52E+01 0.20E+00 0.17E+01 0.12E+03 0.33E+01 ------------------------------------------------------------ - alpha_pv= 65.3266 eV + alpha_pv= 65.3270 eV Number of occupied bands for each k-point: k-point: 1 nbnd_occ= 12 @@ -117,7 +117,7 @@ k-point: 8 nbnd_occ= 12 - q-space interpolation up to 132.00 Rydberg + q-space interpolation up to 144.00 Rydberg GIPAW job: nmr NMR macroscopic correction: yes @@ -141,697 +141,697 @@ k-point # 1 of 8 pool # 1 cpu time: 0.2 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 12.0 + ethr = 1.00E-14, avg # of iterations = 11.9 eigenvalues at k: - -21.4752 -5.1126 -4.1300 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 7.2711 10.5867 10.5867 10.5867 eigenvalues at k+q: - -21.4745 -5.1131 -4.1306 -3.5930 -3.5930 -3.5930 7.2708 7.2708 - 7.2708 10.5864 10.5864 10.5864 - cgsolve_all iterations 26 anorm= 0.58E-07 - cgsolve_all iterations 26 anorm= 0.59E-07 - cgsolve_all iterations 25 anorm= 0.61E-07 + -21.4758 -5.1124 -4.1297 -3.5941 -3.5941 -3.5941 7.2713 7.2713 + 7.2713 10.5868 10.5868 10.5868 + cgsolve_all iterations 30 anorm= 0.61E-07 + cgsolve_all iterations 30 anorm= 0.62E-07 + cgsolve_all iterations 30 anorm= 0.63E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 23.6 + ethr = 1.00E-14, avg # of iterations = 45.1 eigenvalues at k: - -21.4752 -5.1126 -4.1300 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 7.2711 10.5867 10.5867 10.5867 eigenvalues at k+q: - -21.4743 -5.1179 -4.1312 -3.5934 -3.5934 -3.5878 7.2719 7.2719 - 7.2727 10.5836 10.5870 10.5870 - cgsolve_all iterations 36 anorm= 0.48E-07 - cgsolve_all iterations 41 anorm= 0.66E-07 - cgsolve_all iterations 41 anorm= 0.67E-07 + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 36 anorm= 0.49E-07 + cgsolve_all iterations 41 anorm= 0.68E-07 + cgsolve_all iterations 41 anorm= 0.69E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 23.8 + ethr = 1.00E-14, avg # of iterations = 43.7 eigenvalues at k: - -21.4752 -5.1126 -4.1300 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 7.2711 10.5867 10.5867 10.5867 eigenvalues at k+q: - -21.4743 -5.1179 -4.1312 -3.5934 -3.5934 -3.5878 7.2719 7.2719 - 7.2727 10.5836 10.5870 10.5870 - cgsolve_all iterations 36 anorm= 0.46E-07 - cgsolve_all iterations 41 anorm= 0.67E-07 - cgsolve_all iterations 41 anorm= 0.67E-07 + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 36 anorm= 0.49E-07 + cgsolve_all iterations 41 anorm= 0.68E-07 + cgsolve_all iterations 41 anorm= 0.70E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 23.6 + ethr = 1.00E-14, avg # of iterations = 35.9 eigenvalues at k: - -21.4752 -5.1126 -4.1300 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 7.2711 10.5867 10.5867 10.5867 eigenvalues at k+q: - -21.4743 -5.1179 -4.1312 -3.5934 -3.5934 -3.5878 7.2719 7.2719 - 7.2727 10.5836 10.5870 10.5870 - cgsolve_all iterations 41 anorm= 0.69E-07 - cgsolve_all iterations 36 anorm= 0.44E-07 + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 cgsolve_all iterations 41 anorm= 0.69E-07 + cgsolve_all iterations 36 anorm= 0.38E-07 + cgsolve_all iterations 41 anorm= 0.67E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 23.7 + ethr = 1.00E-14, avg # of iterations = 44.6 eigenvalues at k: - -21.4752 -5.1126 -4.1300 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 7.2711 10.5867 10.5867 10.5867 eigenvalues at k+q: - -21.4743 -5.1179 -4.1312 -3.5934 -3.5934 -3.5878 7.2719 7.2719 - 7.2727 10.5836 10.5870 10.5870 - cgsolve_all iterations 41 anorm= 0.69E-07 - cgsolve_all iterations 36 anorm= 0.43E-07 + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 41 anorm= 0.68E-07 + cgsolve_all iterations 36 anorm= 0.38E-07 cgsolve_all iterations 41 anorm= 0.67E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 23.8 + ethr = 1.00E-14, avg # of iterations = 44.1 eigenvalues at k: - -21.4752 -5.1126 -4.1300 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 7.2711 10.5867 10.5867 10.5867 eigenvalues at k+q: - -21.4743 -5.1179 -4.1312 -3.5934 -3.5934 -3.5878 7.2719 7.2719 - 7.2727 10.5836 10.5870 10.5870 + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 41 anorm= 0.70E-07 cgsolve_all iterations 41 anorm= 0.67E-07 - cgsolve_all iterations 41 anorm= 0.69E-07 - cgsolve_all iterations 36 anorm= 0.43E-07 + cgsolve_all iterations 36 anorm= 0.41E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 23.8 + ethr = 1.00E-14, avg # of iterations = 45.2 eigenvalues at k: - -21.4752 -5.1126 -4.1300 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 7.2711 10.5867 10.5867 10.5867 eigenvalues at k+q: - -21.4743 -5.1179 -4.1312 -3.5934 -3.5934 -3.5878 7.2719 7.2719 - 7.2727 10.5836 10.5870 10.5870 + -21.4756 -5.1172 -4.1303 -3.5945 -3.5945 -3.5889 7.2724 7.2724 + 7.2732 10.5839 10.5873 10.5873 + cgsolve_all iterations 41 anorm= 0.70E-07 cgsolve_all iterations 41 anorm= 0.68E-07 - cgsolve_all iterations 41 anorm= 0.69E-07 - cgsolve_all iterations 36 anorm= 0.48E-07 + cgsolve_all iterations 36 anorm= 0.41E-07 - k-point # 2 of 8 pool # 1 cpu time: 6.2 + k-point # 2 of 8 pool # 1 cpu time: 7.7 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 16.9 + ethr = 1.00E-14, avg # of iterations = 15.6 eigenvalues at k: - -21.3727 -6.5202 -4.5754 -3.7164 -3.7164 -2.0402 7.7530 7.7530 - 8.6044 10.1695 10.4099 10.4099 + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 eigenvalues at k+q: - -21.3720 -6.5203 -4.5760 -3.7158 -3.7158 -2.0401 7.7527 7.7527 - 8.6041 10.1691 10.4097 10.4097 - cgsolve_all iterations 47 anorm= 0.69E-07 - cgsolve_all iterations 48 anorm= 0.59E-07 - cgsolve_all iterations 48 anorm= 0.60E-07 + -21.3733 -6.5202 -4.5751 -3.7169 -3.7169 -2.0404 7.7532 7.7532 + 8.6046 10.1696 10.4100 10.4100 + cgsolve_all iterations 48 anorm= 0.57E-07 + cgsolve_all iterations 48 anorm= 0.64E-07 + cgsolve_all iterations 48 anorm= 0.54E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 32.4 + ethr = 1.00E-14, avg # of iterations = 32.7 eigenvalues at k: - -21.3727 -6.5202 -4.5754 -3.7164 -3.7164 -2.0402 7.7530 7.7530 - 8.6044 10.1695 10.4099 10.4099 + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 eigenvalues at k+q: - -21.3754 -6.4879 -4.5650 -3.7122 -3.7081 -2.0789 7.7353 7.7408 - 8.5607 10.1729 10.3928 10.4399 - cgsolve_all iterations 50 anorm= 0.70E-07 - cgsolve_all iterations 50 anorm= 0.68E-07 - cgsolve_all iterations 51 anorm= 0.63E-07 + -21.3768 -6.4877 -4.5642 -3.7132 -3.7091 -2.0792 7.7358 7.7414 + 8.5611 10.1734 10.3932 10.4403 + cgsolve_all iterations 51 anorm= 0.59E-07 + cgsolve_all iterations 51 anorm= 0.65E-07 + cgsolve_all iterations 51 anorm= 0.67E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 32.9 + ethr = 1.00E-14, avg # of iterations = 33.1 eigenvalues at k: - -21.3727 -6.5202 -4.5754 -3.7164 -3.7164 -2.0402 7.7530 7.7530 - 8.6044 10.1695 10.4099 10.4099 + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 eigenvalues at k+q: - -21.3683 -6.5531 -4.5935 -3.7239 -3.7126 -2.0017 7.7667 7.7715 - 8.6488 10.1519 10.3915 10.4268 + -21.3697 -6.5529 -4.5927 -3.7250 -3.7137 -2.0020 7.7672 7.7720 + 8.6492 10.1524 10.3919 10.4272 + cgsolve_all iterations 51 anorm= 0.69E-07 + cgsolve_all iterations 51 anorm= 0.57E-07 cgsolve_all iterations 51 anorm= 0.67E-07 - cgsolve_all iterations 51 anorm= 0.61E-07 - cgsolve_all iterations 51 anorm= 0.62E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 33.0 + ethr = 1.00E-14, avg # of iterations = 32.8 eigenvalues at k: - -21.3727 -6.5202 -4.5754 -3.7164 -3.7164 -2.0402 7.7530 7.7530 - 8.6044 10.1695 10.4099 10.4099 + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 eigenvalues at k+q: - -21.3683 -6.5531 -4.5935 -3.7239 -3.7126 -2.0017 7.7667 7.7715 - 8.6488 10.1519 10.3915 10.4268 - cgsolve_all iterations 50 anorm= 0.66E-07 + -21.3697 -6.5529 -4.5927 -3.7250 -3.7137 -2.0020 7.7672 7.7720 + 8.6492 10.1524 10.3919 10.4272 + cgsolve_all iterations 51 anorm= 0.57E-07 cgsolve_all iterations 51 anorm= 0.61E-07 cgsolve_all iterations 51 anorm= 0.62E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 32.4 + ethr = 1.00E-14, avg # of iterations = 32.2 eigenvalues at k: - -21.3727 -6.5202 -4.5754 -3.7164 -3.7164 -2.0402 7.7530 7.7530 - 8.6044 10.1695 10.4099 10.4099 + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 eigenvalues at k+q: - -21.3754 -6.4879 -4.5650 -3.7122 -3.7081 -2.0789 7.7353 7.7408 - 8.5607 10.1729 10.3928 10.4399 - cgsolve_all iterations 50 anorm= 0.69E-07 - cgsolve_all iterations 51 anorm= 0.63E-07 - cgsolve_all iterations 51 anorm= 0.61E-07 + -21.3768 -6.4877 -4.5642 -3.7132 -3.7091 -2.0792 7.7358 7.7414 + 8.5611 10.1734 10.3932 10.4403 + cgsolve_all iterations 51 anorm= 0.65E-07 + cgsolve_all iterations 50 anorm= 0.68E-07 + cgsolve_all iterations 51 anorm= 0.64E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 32.2 + ethr = 1.00E-14, avg # of iterations = 32.8 eigenvalues at k: - -21.3727 -6.5202 -4.5754 -3.7164 -3.7164 -2.0402 7.7530 7.7530 - 8.6044 10.1695 10.4099 10.4099 + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 eigenvalues at k+q: - -21.3754 -6.4879 -4.5650 -3.7122 -3.7081 -2.0789 7.7353 7.7408 - 8.5607 10.1729 10.3928 10.4399 + -21.3768 -6.4877 -4.5642 -3.7132 -3.7091 -2.0792 7.7358 7.7414 + 8.5611 10.1734 10.3932 10.4403 cgsolve_all iterations 51 anorm= 0.65E-07 - cgsolve_all iterations 51 anorm= 0.63E-07 - cgsolve_all iterations 49 anorm= 0.63E-07 + cgsolve_all iterations 51 anorm= 0.71E-07 + cgsolve_all iterations 51 anorm= 0.66E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 33.0 + ethr = 1.00E-14, avg # of iterations = 33.2 eigenvalues at k: - -21.3727 -6.5202 -4.5754 -3.7164 -3.7164 -2.0402 7.7530 7.7530 - 8.6044 10.1695 10.4099 10.4099 + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 eigenvalues at k+q: - -21.3683 -6.5531 -4.5935 -3.7239 -3.7126 -2.0017 7.7667 7.7715 - 8.6488 10.1519 10.3915 10.4268 - cgsolve_all iterations 51 anorm= 0.65E-07 - cgsolve_all iterations 51 anorm= 0.59E-07 - cgsolve_all iterations 50 anorm= 0.64E-07 + -21.3697 -6.5529 -4.5927 -3.7250 -3.7137 -2.0020 7.7672 7.7720 + 8.6492 10.1524 10.3919 10.4272 + cgsolve_all iterations 51 anorm= 0.61E-07 + cgsolve_all iterations 51 anorm= 0.61E-07 + cgsolve_all iterations 51 anorm= 0.68E-07 - k-point # 3 of 8 pool # 1 cpu time: 14.1 + k-point # 3 of 8 pool # 1 cpu time: 16.4 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 14.6 eigenvalues at k: - -21.2663 -7.3396 -4.9605 -3.8328 -3.8328 -1.0294 8.1533 8.1533 - 9.8970 9.9355 10.3907 10.3907 + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 eigenvalues at k+q: - -21.2656 -7.3397 -4.9610 -3.8322 -3.8322 -1.0294 8.1530 8.1530 - 9.8967 9.9351 10.3905 10.3905 - cgsolve_all iterations 36 anorm= 0.60E-07 - cgsolve_all iterations 36 anorm= 0.60E-07 - cgsolve_all iterations 36 anorm= 0.56E-07 + -21.2669 -7.3396 -4.9602 -3.8332 -3.8332 -1.0296 8.1535 8.1535 + 9.8971 9.9358 10.3908 10.3908 + cgsolve_all iterations 37 anorm= 0.69E-07 + cgsolve_all iterations 38 anorm= 0.62E-07 + cgsolve_all iterations 37 anorm= 0.68E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 42.9 + ethr = 1.00E-14, avg # of iterations = 40.9 eigenvalues at k: - -21.2663 -7.3396 -4.9605 -3.8328 -3.8328 -1.0294 8.1533 8.1533 - 9.8970 9.9355 10.3907 10.3907 + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 eigenvalues at k+q: - -21.2656 -7.3389 -4.9654 -3.8322 -3.8275 -1.0306 8.1537 8.1538 - 9.8943 9.9323 10.3893 10.3954 + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 cgsolve_all iterations 43 anorm= 0.75E-07 - cgsolve_all iterations 50 anorm= 0.64E-07 - cgsolve_all iterations 50 anorm= 0.61E-07 + cgsolve_all iterations 50 anorm= 0.65E-07 + cgsolve_all iterations 50 anorm= 0.63E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 42.8 + ethr = 1.00E-14, avg # of iterations = 41.2 eigenvalues at k: - -21.2663 -7.3396 -4.9605 -3.8328 -3.8328 -1.0294 8.1533 8.1533 - 9.8970 9.9355 10.3907 10.3907 + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 eigenvalues at k+q: - -21.2656 -7.3389 -4.9654 -3.8322 -3.8275 -1.0306 8.1537 8.1538 - 9.8943 9.9323 10.3893 10.3954 + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 cgsolve_all iterations 43 anorm= 0.75E-07 - cgsolve_all iterations 50 anorm= 0.61E-07 - cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 50 anorm= 0.63E-07 + cgsolve_all iterations 50 anorm= 0.65E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 43.1 + ethr = 1.00E-14, avg # of iterations = 43.9 eigenvalues at k: - -21.2663 -7.3396 -4.9605 -3.8328 -3.8328 -1.0294 8.1533 8.1533 - 9.8970 9.9355 10.3907 10.3907 + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 eigenvalues at k+q: - -21.2656 -7.3389 -4.9654 -3.8322 -3.8275 -1.0306 8.1537 8.1538 - 9.8943 9.9323 10.3893 10.3954 - cgsolve_all iterations 50 anorm= 0.65E-07 - cgsolve_all iterations 43 anorm= 0.72E-07 - cgsolve_all iterations 50 anorm= 0.63E-07 + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 + cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 43 anorm= 0.76E-07 + cgsolve_all iterations 50 anorm= 0.64E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 42.9 + ethr = 1.00E-14, avg # of iterations = 41.0 eigenvalues at k: - -21.2663 -7.3396 -4.9605 -3.8328 -3.8328 -1.0294 8.1533 8.1533 - 9.8970 9.9355 10.3907 10.3907 + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 eigenvalues at k+q: - -21.2656 -7.3389 -4.9654 -3.8322 -3.8275 -1.0306 8.1537 8.1538 - 9.8943 9.9323 10.3893 10.3954 + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 + cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 43 anorm= 0.77E-07 cgsolve_all iterations 50 anorm= 0.65E-07 - cgsolve_all iterations 43 anorm= 0.72E-07 - cgsolve_all iterations 50 anorm= 0.63E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 41.2 eigenvalues at k: - -21.2663 -7.3396 -4.9605 -3.8328 -3.8328 -1.0294 8.1533 8.1533 - 9.8970 9.9355 10.3907 10.3907 + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 eigenvalues at k+q: - -21.2656 -7.3389 -4.9654 -3.8322 -3.8275 -1.0306 8.1537 8.1538 - 9.8943 9.9323 10.3893 10.3954 - cgsolve_all iterations 50 anorm= 0.65E-07 + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 cgsolve_all iterations 50 anorm= 0.63E-07 + cgsolve_all iterations 50 anorm= 0.65E-07 cgsolve_all iterations 43 anorm= 0.67E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 42.9 + ethr = 1.00E-14, avg # of iterations = 41.8 eigenvalues at k: - -21.2663 -7.3396 -4.9605 -3.8328 -3.8328 -1.0294 8.1533 8.1533 - 9.8970 9.9355 10.3907 10.3907 + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 eigenvalues at k+q: - -21.2656 -7.3389 -4.9654 -3.8322 -3.8275 -1.0306 8.1537 8.1538 - 9.8943 9.9323 10.3893 10.3954 - cgsolve_all iterations 50 anorm= 0.65E-07 - cgsolve_all iterations 50 anorm= 0.61E-07 - cgsolve_all iterations 43 anorm= 0.67E-07 + -21.2669 -7.3388 -4.9646 -3.8332 -3.8285 -1.0308 8.1542 8.1543 + 9.8947 9.9330 10.3897 10.3958 + cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 43 anorm= 0.68E-07 - k-point # 4 of 8 pool # 1 cpu time: 21.8 + k-point # 4 of 8 pool # 1 cpu time: 25.0 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 16.3 + ethr = 1.00E-14, avg # of iterations = 16.2 eigenvalues at k: - -21.3384 -6.7753 -4.5442 -3.9042 -3.9042 -1.6237 8.2172 8.2172 - 8.7038 8.8106 10.9156 10.9156 + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 eigenvalues at k+q: - -21.3377 -6.7755 -4.5448 -3.9036 -3.9036 -1.6235 8.2169 8.2169 - 8.7035 8.8102 10.9153 10.9153 - cgsolve_all iterations 45 anorm= 0.58E-07 - cgsolve_all iterations 29 anorm= 0.51E-07 - cgsolve_all iterations 45 anorm= 0.57E-07 + -21.3390 -6.7753 -4.5439 -3.9046 -3.9046 -1.6239 8.2174 8.2174 + 8.7040 8.8107 10.9157 10.9157 + cgsolve_all iterations 45 anorm= 0.68E-07 + cgsolve_all iterations 32 anorm= 0.58E-07 + cgsolve_all iterations 45 anorm= 0.71E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 33.6 + ethr = 1.00E-14, avg # of iterations = 55.4 eigenvalues at k: - -21.3384 -6.7753 -4.5442 -3.9042 -3.9042 -1.6237 8.2172 8.2172 - 8.7038 8.8106 10.9156 10.9156 + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 eigenvalues at k+q: - -21.3376 -6.7757 -4.5521 -3.9033 -3.8963 -1.6240 8.2166 8.2167 - 8.7052 8.8118 10.9133 10.9159 - cgsolve_all iterations 54 anorm= 0.65E-07 - cgsolve_all iterations 52 anorm= 0.72E-07 - cgsolve_all iterations 54 anorm= 0.65E-07 + -21.3389 -6.7755 -4.5512 -3.9043 -3.8973 -1.6245 8.2171 8.2172 + 8.7056 8.8124 10.9138 10.9163 + cgsolve_all iterations 54 anorm= 0.72E-07 + cgsolve_all iterations 52 anorm= 0.64E-07 + cgsolve_all iterations 54 anorm= 0.66E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 33.8 + ethr = 1.00E-14, avg # of iterations = 54.0 eigenvalues at k: - -21.3384 -6.7753 -4.5442 -3.9042 -3.9042 -1.6237 8.2172 8.2172 - 8.7038 8.8106 10.9156 10.9156 + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 eigenvalues at k+q: - -21.3376 -6.7757 -4.5521 -3.9033 -3.8963 -1.6240 8.2166 8.2167 - 8.7052 8.8118 10.9133 10.9159 - cgsolve_all iterations 54 anorm= 0.65E-07 - cgsolve_all iterations 52 anorm= 0.72E-07 - cgsolve_all iterations 54 anorm= 0.64E-07 + -21.3389 -6.7755 -4.5512 -3.9043 -3.8973 -1.6245 8.2171 8.2172 + 8.7056 8.8124 10.9138 10.9163 + cgsolve_all iterations 54 anorm= 0.70E-07 + cgsolve_all iterations 52 anorm= 0.64E-07 + cgsolve_all iterations 54 anorm= 0.72E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 26.0 + ethr = 1.00E-14, avg # of iterations = 26.4 eigenvalues at k: - -21.3384 -6.7753 -4.5442 -3.9042 -3.9042 -1.6237 8.2172 8.2172 - 8.7038 8.8106 10.9156 10.9156 + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 eigenvalues at k+q: - -21.3306 -6.8292 -4.5644 -3.9187 -3.9187 -1.5522 8.2733 8.2733 - 8.6200 8.8941 10.9235 10.9235 - cgsolve_all iterations 45 anorm= 0.56E-07 - cgsolve_all iterations 29 anorm= 0.51E-07 - cgsolve_all iterations 45 anorm= 0.56E-07 + -21.3319 -6.8291 -4.5635 -3.9198 -3.9198 -1.5526 8.2737 8.2737 + 8.6204 8.8946 10.9239 10.9239 + cgsolve_all iterations 45 anorm= 0.53E-07 + cgsolve_all iterations 32 anorm= 0.55E-07 + cgsolve_all iterations 45 anorm= 0.51E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 26.0 + ethr = 1.00E-14, avg # of iterations = 26.2 eigenvalues at k: - -21.3384 -6.7753 -4.5442 -3.9042 -3.9042 -1.6237 8.2172 8.2172 - 8.7038 8.8106 10.9156 10.9156 + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 eigenvalues at k+q: - -21.3448 -6.7204 -4.5250 -3.8884 -3.8884 -1.6959 8.1616 8.1616 - 8.7269 8.7879 10.9058 10.9058 - cgsolve_all iterations 45 anorm= 0.53E-07 - cgsolve_all iterations 30 anorm= 0.48E-07 - cgsolve_all iterations 45 anorm= 0.53E-07 + -21.3462 -6.7203 -4.5241 -3.8895 -3.8895 -1.6963 8.1621 8.1621 + 8.7275 8.7884 10.9063 10.9063 + cgsolve_all iterations 45 anorm= 0.58E-07 + cgsolve_all iterations 32 anorm= 0.52E-07 + cgsolve_all iterations 45 anorm= 0.56E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 33.3 + ethr = 1.00E-14, avg # of iterations = 68.5 eigenvalues at k: - -21.3384 -6.7753 -4.5442 -3.9042 -3.9042 -1.6237 8.2172 8.2172 - 8.7038 8.8106 10.9156 10.9156 + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 eigenvalues at k+q: - -21.3376 -6.7757 -4.5521 -3.9033 -3.8963 -1.6240 8.2166 8.2167 - 8.7052 8.8118 10.9133 10.9159 - cgsolve_all iterations 54 anorm= 0.64E-07 - cgsolve_all iterations 52 anorm= 0.72E-07 - cgsolve_all iterations 54 anorm= 0.64E-07 + -21.3389 -6.7755 -4.5512 -3.9043 -3.8973 -1.6245 8.2171 8.2172 + 8.7056 8.8124 10.9138 10.9163 + cgsolve_all iterations 54 anorm= 0.68E-07 + cgsolve_all iterations 52 anorm= 0.64E-07 + cgsolve_all iterations 54 anorm= 0.73E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 33.9 + ethr = 1.00E-14, avg # of iterations = 55.8 eigenvalues at k: - -21.3384 -6.7753 -4.5442 -3.9042 -3.9042 -1.6237 8.2172 8.2172 - 8.7038 8.8106 10.9156 10.9156 + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 eigenvalues at k+q: - -21.3376 -6.7757 -4.5521 -3.9033 -3.8963 -1.6240 8.2166 8.2167 - 8.7052 8.8118 10.9133 10.9159 - cgsolve_all iterations 54 anorm= 0.65E-07 - cgsolve_all iterations 52 anorm= 0.72E-07 - cgsolve_all iterations 54 anorm= 0.65E-07 + -21.3389 -6.7755 -4.5512 -3.9043 -3.8973 -1.6245 8.2171 8.2172 + 8.7056 8.8124 10.9138 10.9163 + cgsolve_all iterations 54 anorm= 0.70E-07 + cgsolve_all iterations 52 anorm= 0.64E-07 + cgsolve_all iterations 54 anorm= 0.72E-07 - k-point # 5 of 8 pool # 1 cpu time: 29.4 + k-point # 5 of 8 pool # 1 cpu time: 34.1 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 18.2 + ethr = 1.00E-14, avg # of iterations = 18.1 eigenvalues at k: - -21.2317 -7.2127 -5.9579 -4.0162 -2.8306 -1.1766 8.1715 8.9286 - 9.0839 10.1168 10.4785 10.8739 + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 eigenvalues at k+q: - -21.2309 -7.2128 -5.9581 -4.0157 -2.8305 -1.1765 8.1712 8.9282 - 9.0836 10.1165 10.4782 10.8735 - cgsolve_all iterations 54 anorm= 0.71E-07 - cgsolve_all iterations 48 anorm= 0.78E-07 - cgsolve_all iterations 54 anorm= 0.71E-07 + -21.2323 -7.2127 -5.9579 -4.0167 -2.8308 -1.1768 8.1717 8.9287 + 9.0841 10.1169 10.4787 10.8741 + cgsolve_all iterations 54 anorm= 0.69E-07 + cgsolve_all iterations 48 anorm= 0.72E-07 + cgsolve_all iterations 54 anorm= 0.69E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 39.1 + ethr = 1.00E-14, avg # of iterations = 39.8 eigenvalues at k: - -21.2317 -7.2127 -5.9579 -4.0162 -2.8306 -1.1766 8.1715 8.9286 - 9.0839 10.1168 10.4785 10.8739 + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 eigenvalues at k+q: - -21.2310 -7.2212 -5.9348 -4.0213 -2.8588 -1.1574 8.1423 8.9432 - 9.0920 10.1135 10.4941 10.8699 - cgsolve_all iterations 54 anorm= 0.71E-07 + -21.2323 -7.2211 -5.9346 -4.0223 -2.8592 -1.1577 8.1428 8.9437 + 9.0925 10.1139 10.4946 10.8705 + cgsolve_all iterations 54 anorm= 0.73E-07 cgsolve_all iterations 52 anorm= 0.72E-07 - cgsolve_all iterations 54 anorm= 0.67E-07 + cgsolve_all iterations 54 anorm= 0.64E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 43.1 eigenvalues at k: - -21.2317 -7.2127 -5.9579 -4.0162 -2.8306 -1.1766 8.1715 8.9286 - 9.0839 10.1168 10.4785 10.8739 + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 eigenvalues at k+q: - -21.2309 -7.2042 -5.9812 -4.0105 -2.8013 -1.1963 8.2012 8.9128 - 9.0755 10.1190 10.4604 10.8786 + -21.2323 -7.2041 -5.9810 -4.0115 -2.8016 -1.1966 8.2017 8.9133 + 9.0760 10.1194 10.4609 10.8792 cgsolve_all iterations 54 anorm= 0.74E-07 - cgsolve_all iterations 52 anorm= 0.65E-07 - cgsolve_all iterations 54 anorm= 0.72E-07 + cgsolve_all iterations 52 anorm= 0.70E-07 + cgsolve_all iterations 54 anorm= 0.70E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 34.6 + ethr = 1.00E-14, avg # of iterations = 34.5 eigenvalues at k: - -21.2317 -7.2127 -5.9579 -4.0162 -2.8306 -1.1766 8.1715 8.9286 - 9.0839 10.1168 10.4785 10.8739 + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 eigenvalues at k+q: - -21.2274 -7.2197 -5.9939 -4.0229 -2.8128 -1.1586 8.1371 8.9837 - 9.1181 10.1539 10.4489 10.8749 - cgsolve_all iterations 54 anorm= 0.73E-07 - cgsolve_all iterations 47 anorm= 0.69E-07 - cgsolve_all iterations 54 anorm= 0.74E-07 + -21.2287 -7.2196 -5.9937 -4.0239 -2.8131 -1.1589 8.1375 8.9842 + 9.1186 10.1543 10.4493 10.8755 + cgsolve_all iterations 54 anorm= 0.76E-07 + cgsolve_all iterations 48 anorm= 0.64E-07 + cgsolve_all iterations 54 anorm= 0.75E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 35.0 + ethr = 1.00E-14, avg # of iterations = 34.7 eigenvalues at k: - -21.2317 -7.2127 -5.9579 -4.0162 -2.8306 -1.1766 8.1715 8.9286 - 9.0839 10.1168 10.4785 10.8739 + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 eigenvalues at k+q: - -21.2347 -7.2050 -5.9205 -4.0081 -2.8495 -1.1952 8.2057 8.8734 - 9.0498 10.0774 10.5052 10.8709 - cgsolve_all iterations 54 anorm= 0.71E-07 - cgsolve_all iterations 48 anorm= 0.68E-07 + -21.2360 -7.2049 -5.9203 -4.0091 -2.8499 -1.1955 8.2062 8.8739 + 9.0502 10.0778 10.5057 10.8715 + cgsolve_all iterations 54 anorm= 0.68E-07 + cgsolve_all iterations 48 anorm= 0.67E-07 cgsolve_all iterations 54 anorm= 0.67E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 38.9 + ethr = 1.00E-14, avg # of iterations = 40.2 eigenvalues at k: - -21.2317 -7.2127 -5.9579 -4.0162 -2.8306 -1.1766 8.1715 8.9286 - 9.0839 10.1168 10.4785 10.8739 + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 eigenvalues at k+q: - -21.2310 -7.2212 -5.9348 -4.0213 -2.8588 -1.1574 8.1423 8.9432 - 9.0920 10.1135 10.4941 10.8699 - cgsolve_all iterations 54 anorm= 0.67E-07 - cgsolve_all iterations 52 anorm= 0.71E-07 - cgsolve_all iterations 54 anorm= 0.71E-07 + -21.2323 -7.2211 -5.9346 -4.0223 -2.8592 -1.1577 8.1428 8.9437 + 9.0925 10.1139 10.4946 10.8705 + cgsolve_all iterations 54 anorm= 0.64E-07 + cgsolve_all iterations 52 anorm= 0.72E-07 + cgsolve_all iterations 54 anorm= 0.73E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 43.3 + ethr = 1.00E-14, avg # of iterations = 42.4 eigenvalues at k: - -21.2317 -7.2127 -5.9579 -4.0162 -2.8306 -1.1766 8.1715 8.9286 - 9.0839 10.1168 10.4785 10.8739 + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 eigenvalues at k+q: - -21.2309 -7.2042 -5.9812 -4.0105 -2.8013 -1.1963 8.2012 8.9128 - 9.0755 10.1190 10.4604 10.8786 - cgsolve_all iterations 54 anorm= 0.70E-07 + -21.2323 -7.2041 -5.9810 -4.0115 -2.8016 -1.1966 8.2017 8.9133 + 9.0760 10.1194 10.4609 10.8792 + cgsolve_all iterations 54 anorm= 0.73E-07 cgsolve_all iterations 52 anorm= 0.65E-07 - cgsolve_all iterations 54 anorm= 0.78E-07 + cgsolve_all iterations 54 anorm= 0.74E-07 - k-point # 6 of 8 pool # 1 cpu time: 37.9 + k-point # 6 of 8 pool # 1 cpu time: 43.5 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 16.9 + ethr = 1.00E-14, avg # of iterations = 17.6 eigenvalues at k: - -21.2673 -6.8730 -6.1156 -3.8366 -2.3551 -1.8798 8.4597 8.5598 - 9.2243 9.6966 9.8595 11.1881 + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 eigenvalues at k+q: - -21.2665 -6.8731 -6.1157 -3.8360 -2.3549 -1.8797 8.4594 8.5595 - 9.2239 9.6963 9.8593 11.1878 - cgsolve_all iterations 44 anorm= 0.67E-07 - cgsolve_all iterations 37 anorm= 0.55E-07 - cgsolve_all iterations 44 anorm= 0.65E-07 + -21.2679 -6.8730 -6.1155 -3.8370 -2.3552 -1.8800 8.4598 8.5600 + 9.2245 9.6968 9.8597 11.1883 + cgsolve_all iterations 44 anorm= 0.75E-07 + cgsolve_all iterations 37 anorm= 0.63E-07 + cgsolve_all iterations 44 anorm= 0.75E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 32.7 + ethr = 1.00E-14, avg # of iterations = 34.0 eigenvalues at k: - -21.2673 -6.8730 -6.1156 -3.8366 -2.3551 -1.8798 8.4597 8.5598 - 9.2243 9.6966 9.8595 11.1881 + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 eigenvalues at k+q: - -21.2629 -6.8748 -6.1605 -3.8443 -2.3133 -1.8819 8.4782 8.5978 - 9.1935 9.7357 9.8564 11.1907 + -21.2642 -6.8747 -6.1603 -3.8454 -2.3136 -1.8822 8.4786 8.5983 + 9.1940 9.7362 9.8568 11.1913 cgsolve_all iterations 43 anorm= 0.65E-07 - cgsolve_all iterations 51 anorm= 0.61E-07 - cgsolve_all iterations 44 anorm= 0.68E-07 + cgsolve_all iterations 51 anorm= 0.62E-07 + cgsolve_all iterations 45 anorm= 0.64E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 32.3 + ethr = 1.00E-14, avg # of iterations = 33.0 eigenvalues at k: - -21.2673 -6.8730 -6.1156 -3.8366 -2.3551 -1.8798 8.4597 8.5598 - 9.2243 9.6966 9.8595 11.1881 + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 eigenvalues at k+q: - -21.2702 -6.8710 -6.0697 -3.8289 -2.3980 -1.8764 8.4408 8.5231 - 9.2475 9.6567 9.8686 11.1833 - cgsolve_all iterations 44 anorm= 0.63E-07 - cgsolve_all iterations 51 anorm= 0.64E-07 - cgsolve_all iterations 43 anorm= 0.66E-07 + -21.2715 -6.8709 -6.0695 -3.8299 -2.3983 -1.8767 8.4412 8.5236 + 9.2481 9.6572 9.8691 11.1838 + cgsolve_all iterations 44 anorm= 0.67E-07 + cgsolve_all iterations 51 anorm= 0.60E-07 + cgsolve_all iterations 43 anorm= 0.65E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 34.2 + ethr = 1.00E-14, avg # of iterations = 34.5 eigenvalues at k: - -21.2673 -6.8730 -6.1156 -3.8366 -2.3551 -1.8798 8.4597 8.5598 - 9.2243 9.6966 9.8595 11.1881 + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 eigenvalues at k+q: - -21.2665 -6.8755 -6.1122 -3.8360 -2.3629 -1.8727 8.4585 8.5580 - 9.2250 9.6970 9.8611 11.1864 - cgsolve_all iterations 57 anorm= 0.63E-07 - cgsolve_all iterations 50 anorm= 0.72E-07 + -21.2679 -6.8754 -6.1120 -3.8370 -2.3633 -1.8730 8.4589 8.5585 + 9.2256 9.6974 9.8615 11.1869 cgsolve_all iterations 57 anorm= 0.63E-07 + cgsolve_all iterations 50 anorm= 0.76E-07 + cgsolve_all iterations 57 anorm= 0.67E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 34.2 eigenvalues at k: - -21.2673 -6.8730 -6.1156 -3.8366 -2.3551 -1.8798 8.4597 8.5598 - 9.2243 9.6966 9.8595 11.1881 + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 eigenvalues at k+q: - -21.2665 -6.8755 -6.1122 -3.8360 -2.3629 -1.8727 8.4585 8.5580 - 9.2250 9.6970 9.8611 11.1864 - cgsolve_all iterations 57 anorm= 0.66E-07 - cgsolve_all iterations 50 anorm= 0.72E-07 - cgsolve_all iterations 57 anorm= 0.66E-07 + -21.2679 -6.8754 -6.1120 -3.8370 -2.3633 -1.8730 8.4589 8.5585 + 9.2256 9.6974 9.8615 11.1869 + cgsolve_all iterations 57 anorm= 0.65E-07 + cgsolve_all iterations 50 anorm= 0.76E-07 + cgsolve_all iterations 57 anorm= 0.63E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 32.7 + ethr = 1.00E-14, avg # of iterations = 34.1 eigenvalues at k: - -21.2673 -6.8730 -6.1156 -3.8366 -2.3551 -1.8798 8.4597 8.5598 - 9.2243 9.6966 9.8595 11.1881 + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 eigenvalues at k+q: - -21.2629 -6.8748 -6.1605 -3.8443 -2.3133 -1.8819 8.4782 8.5978 - 9.1935 9.7357 9.8564 11.1907 - cgsolve_all iterations 44 anorm= 0.67E-07 - cgsolve_all iterations 51 anorm= 0.57E-07 - cgsolve_all iterations 43 anorm= 0.61E-07 + -21.2642 -6.8747 -6.1603 -3.8454 -2.3136 -1.8822 8.4786 8.5983 + 9.1940 9.7362 9.8568 11.1913 + cgsolve_all iterations 44 anorm= 0.71E-07 + cgsolve_all iterations 51 anorm= 0.62E-07 + cgsolve_all iterations 43 anorm= 0.66E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 32.4 + ethr = 1.00E-14, avg # of iterations = 32.9 eigenvalues at k: - -21.2673 -6.8730 -6.1156 -3.8366 -2.3551 -1.8798 8.4597 8.5598 - 9.2243 9.6966 9.8595 11.1881 + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 eigenvalues at k+q: - -21.2702 -6.8710 -6.0697 -3.8289 -2.3980 -1.8764 8.4408 8.5231 - 9.2475 9.6567 9.8686 11.1833 - cgsolve_all iterations 43 anorm= 0.65E-07 - cgsolve_all iterations 51 anorm= 0.64E-07 - cgsolve_all iterations 44 anorm= 0.64E-07 + -21.2715 -6.8709 -6.0695 -3.8299 -2.3983 -1.8767 8.4412 8.5236 + 9.2481 9.6572 9.8691 11.1838 + cgsolve_all iterations 43 anorm= 0.67E-07 + cgsolve_all iterations 51 anorm= 0.60E-07 + cgsolve_all iterations 45 anorm= 0.59E-07 - k-point # 7 of 8 pool # 1 cpu time: 45.6 + k-point # 7 of 8 pool # 1 cpu time: 52.0 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 13.6 + ethr = 1.00E-14, avg # of iterations = 14.0 eigenvalues at k: - -21.1962 -7.6662 -4.9068 -4.1885 -4.1885 -0.3406 7.1913 9.9742 - 9.9742 10.3627 10.3627 10.5784 + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 eigenvalues at k+q: - -21.1954 -7.6663 -4.9074 -4.1879 -4.1879 -0.3405 7.1910 9.9739 - 9.9739 10.3623 10.3623 10.5782 - cgsolve_all iterations 32 anorm= 0.62E-07 - cgsolve_all iterations 26 anorm= 0.66E-07 - cgsolve_all iterations 32 anorm= 0.56E-07 + -21.1968 -7.6662 -4.9065 -4.1889 -4.1889 -0.3408 7.1914 9.9743 + 9.9743 10.3630 10.3630 10.5785 + cgsolve_all iterations 33 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 32 anorm= 0.74E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 27.2 + ethr = 1.00E-14, avg # of iterations = 26.2 eigenvalues at k: - -21.1962 -7.6662 -4.9068 -4.1885 -4.1885 -0.3406 7.1913 9.9742 - 9.9742 10.3627 10.3627 10.5784 + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 eigenvalues at k+q: - -21.1954 -7.6654 -4.9181 -4.1880 -4.1765 -0.3421 7.1926 9.9721 - 9.9741 10.3618 10.3624 10.5781 - cgsolve_all iterations 34 anorm= 0.62E-07 - cgsolve_all iterations 38 anorm= 0.53E-07 + -21.1968 -7.6653 -4.9173 -4.1890 -4.1775 -0.3424 7.1930 9.9725 + 9.9744 10.3625 10.3632 10.5784 + cgsolve_all iterations 35 anorm= 0.66E-07 + cgsolve_all iterations 38 anorm= 0.47E-07 cgsolve_all iterations 35 anorm= 0.61E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 27.6 + ethr = 1.00E-14, avg # of iterations = 26.2 eigenvalues at k: - -21.1962 -7.6662 -4.9068 -4.1885 -4.1885 -0.3406 7.1913 9.9742 - 9.9742 10.3627 10.3627 10.5784 + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 eigenvalues at k+q: - -21.1954 -7.6654 -4.9181 -4.1880 -4.1765 -0.3421 7.1926 9.9721 - 9.9741 10.3618 10.3624 10.5781 - cgsolve_all iterations 34 anorm= 0.63E-07 - cgsolve_all iterations 38 anorm= 0.52E-07 + -21.1968 -7.6653 -4.9173 -4.1890 -4.1775 -0.3424 7.1930 9.9725 + 9.9744 10.3625 10.3632 10.5784 + cgsolve_all iterations 35 anorm= 0.66E-07 + cgsolve_all iterations 38 anorm= 0.46E-07 cgsolve_all iterations 35 anorm= 0.60E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 27.5 + ethr = 1.00E-14, avg # of iterations = 27.3 eigenvalues at k: - -21.1962 -7.6662 -4.9068 -4.1885 -4.1885 -0.3406 7.1913 9.9742 - 9.9742 10.3627 10.3627 10.5784 + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 eigenvalues at k+q: - -21.1956 -7.6653 -4.9069 -4.1876 -4.1876 -0.3421 7.1929 9.9651 - 9.9651 10.3697 10.3697 10.5757 - cgsolve_all iterations 38 anorm= 0.47E-07 - cgsolve_all iterations 26 anorm= 0.61E-07 - cgsolve_all iterations 38 anorm= 0.56E-07 + -21.1970 -7.6652 -4.9061 -4.1886 -4.1886 -0.3424 7.1933 9.9654 + 9.9654 10.3704 10.3704 10.5760 + cgsolve_all iterations 38 anorm= 0.57E-07 + cgsolve_all iterations 28 anorm= 0.62E-07 + cgsolve_all iterations 38 anorm= 0.55E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 27.1 + ethr = 1.00E-14, avg # of iterations = 28.1 eigenvalues at k: - -21.1962 -7.6662 -4.9068 -4.1885 -4.1885 -0.3406 7.1913 9.9742 - 9.9742 10.3627 10.3627 10.5784 + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 eigenvalues at k+q: - -21.1956 -7.6653 -4.9069 -4.1876 -4.1876 -0.3421 7.1929 9.9651 - 9.9651 10.3697 10.3697 10.5757 - cgsolve_all iterations 38 anorm= 0.56E-07 - cgsolve_all iterations 26 anorm= 0.61E-07 + -21.1970 -7.6652 -4.9061 -4.1886 -4.1886 -0.3424 7.1933 9.9654 + 9.9654 10.3704 10.3704 10.5760 cgsolve_all iterations 38 anorm= 0.57E-07 + cgsolve_all iterations 28 anorm= 0.62E-07 + cgsolve_all iterations 38 anorm= 0.56E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 27.1 + ethr = 1.00E-14, avg # of iterations = 26.4 eigenvalues at k: - -21.1962 -7.6662 -4.9068 -4.1885 -4.1885 -0.3406 7.1913 9.9742 - 9.9742 10.3627 10.3627 10.5784 + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 eigenvalues at k+q: - -21.1954 -7.6654 -4.9181 -4.1880 -4.1765 -0.3421 7.1926 9.9721 - 9.9741 10.3618 10.3624 10.5781 - cgsolve_all iterations 35 anorm= 0.57E-07 - cgsolve_all iterations 38 anorm= 0.53E-07 - cgsolve_all iterations 34 anorm= 0.70E-07 + -21.1968 -7.6653 -4.9173 -4.1890 -4.1775 -0.3424 7.1930 9.9725 + 9.9744 10.3625 10.3632 10.5784 + cgsolve_all iterations 35 anorm= 0.55E-07 + cgsolve_all iterations 38 anorm= 0.46E-07 + cgsolve_all iterations 34 anorm= 0.62E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 26.0 eigenvalues at k: - -21.1962 -7.6662 -4.9068 -4.1885 -4.1885 -0.3406 7.1913 9.9742 - 9.9742 10.3627 10.3627 10.5784 + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 eigenvalues at k+q: - -21.1954 -7.6654 -4.9181 -4.1880 -4.1765 -0.3421 7.1926 9.9721 - 9.9741 10.3618 10.3624 10.5781 - cgsolve_all iterations 35 anorm= 0.57E-07 - cgsolve_all iterations 38 anorm= 0.52E-07 - cgsolve_all iterations 34 anorm= 0.69E-07 + -21.1968 -7.6653 -4.9173 -4.1890 -4.1775 -0.3424 7.1930 9.9725 + 9.9744 10.3625 10.3632 10.5784 + cgsolve_all iterations 35 anorm= 0.55E-07 + cgsolve_all iterations 38 anorm= 0.46E-07 + cgsolve_all iterations 34 anorm= 0.67E-07 - k-point # 8 of 8 pool # 1 cpu time: 51.4 + k-point # 8 of 8 pool # 1 cpu time: 58.5 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 15.2 + ethr = 1.00E-14, avg # of iterations = 14.8 eigenvalues at k: - -21.1958 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8564 - 10.1065 10.1065 10.4642 10.4886 + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 eigenvalues at k+q: - -21.1951 -6.8414 -6.8414 -4.2153 -1.7251 -1.7251 8.2005 8.8562 - 10.1061 10.1061 10.4639 10.4882 - cgsolve_all iterations 26 anorm= 0.60E-07 - cgsolve_all iterations 38 anorm= 0.67E-07 + -21.1964 -6.8412 -6.8412 -4.2162 -1.7254 -1.7254 8.2011 8.8565 + 10.1066 10.1066 10.4643 10.4889 + cgsolve_all iterations 29 anorm= 0.46E-07 + cgsolve_all iterations 38 anorm= 0.64E-07 cgsolve_all iterations 38 anorm= 0.63E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 30.2 + ethr = 1.00E-14, avg # of iterations = 28.9 eigenvalues at k: - -21.1958 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8564 - 10.1065 10.1065 10.4642 10.4886 + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 eigenvalues at k+q: - -21.1951 -6.8930 -6.7882 -4.2152 -1.8060 -1.6456 8.1935 8.8636 - 10.0971 10.1155 10.4627 10.4893 - cgsolve_all iterations 36 anorm= 0.61E-07 - cgsolve_all iterations 39 anorm= 0.51E-07 - cgsolve_all iterations 38 anorm= 0.52E-07 + -21.1965 -6.8929 -6.7881 -4.2161 -1.8063 -1.6459 8.1940 8.8639 + 10.0976 10.1160 10.4631 10.4900 + cgsolve_all iterations 36 anorm= 0.64E-07 + cgsolve_all iterations 39 anorm= 0.56E-07 + cgsolve_all iterations 38 anorm= 0.53E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 30.1 + ethr = 1.00E-14, avg # of iterations = 27.8 eigenvalues at k: - -21.1958 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8564 - 10.1065 10.1065 10.4642 10.4886 + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 eigenvalues at k+q: - -21.1951 -6.8930 -6.7882 -4.2152 -1.8060 -1.6456 8.1935 8.8636 - 10.0971 10.1155 10.4627 10.4893 - cgsolve_all iterations 36 anorm= 0.62E-07 - cgsolve_all iterations 38 anorm= 0.51E-07 - cgsolve_all iterations 39 anorm= 0.51E-07 + -21.1965 -6.8929 -6.7881 -4.2161 -1.8063 -1.6459 8.1940 8.8639 + 10.0976 10.1160 10.4631 10.4900 + cgsolve_all iterations 36 anorm= 0.68E-07 + cgsolve_all iterations 38 anorm= 0.52E-07 + cgsolve_all iterations 39 anorm= 0.57E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 36.3 + ethr = 1.00E-14, avg # of iterations = 35.1 eigenvalues at k: - -21.1958 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8564 - 10.1065 10.1065 10.4642 10.4886 + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 eigenvalues at k+q: - -21.1952 -6.8415 -6.8406 -4.2145 -1.7257 -1.7255 8.2020 8.8558 - 10.0969 10.1058 10.4631 10.4961 - cgsolve_all iterations 45 anorm= 0.69E-07 + -21.1965 -6.8414 -6.8404 -4.2154 -1.7260 -1.7258 8.2025 8.8561 + 10.0974 10.1063 10.4634 10.4968 + cgsolve_all iterations 45 anorm= 0.70E-07 cgsolve_all iterations 47 anorm= 0.54E-07 - cgsolve_all iterations 45 anorm= 0.66E-07 + cgsolve_all iterations 45 anorm= 0.55E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 36.8 + ethr = 1.00E-14, avg # of iterations = 35.6 eigenvalues at k: - -21.1958 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8564 - 10.1065 10.1065 10.4642 10.4886 + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 eigenvalues at k+q: - -21.1952 -6.8415 -6.8406 -4.2145 -1.7257 -1.7255 8.2020 8.8558 - 10.0969 10.1058 10.4631 10.4961 + -21.1965 -6.8414 -6.8404 -4.2154 -1.7260 -1.7258 8.2025 8.8561 + 10.0974 10.1063 10.4634 10.4968 cgsolve_all iterations 45 anorm= 0.69E-07 cgsolve_all iterations 47 anorm= 0.54E-07 - cgsolve_all iterations 45 anorm= 0.62E-07 + cgsolve_all iterations 45 anorm= 0.61E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 34.9 + ethr = 1.00E-14, avg # of iterations = 38.8 eigenvalues at k: - -21.1958 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8564 - 10.1065 10.1065 10.4642 10.4886 + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 eigenvalues at k+q: - -21.1952 -6.8415 -6.8406 -4.2145 -1.7257 -1.7255 8.2020 8.8558 - 10.0969 10.1058 10.4631 10.4961 + -21.1965 -6.8414 -6.8404 -4.2154 -1.7260 -1.7258 8.2025 8.8561 + 10.0974 10.1063 10.4634 10.4968 cgsolve_all iterations 45 anorm= 0.70E-07 cgsolve_all iterations 45 anorm= 0.59E-07 - cgsolve_all iterations 47 anorm= 0.58E-07 + cgsolve_all iterations 47 anorm= 0.54E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 36.2 + ethr = 1.00E-14, avg # of iterations = 39.3 eigenvalues at k: - -21.1958 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8564 - 10.1065 10.1065 10.4642 10.4886 + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 eigenvalues at k+q: - -21.1952 -6.8415 -6.8406 -4.2145 -1.7257 -1.7255 8.2020 8.8558 - 10.0969 10.1058 10.4631 10.4961 - cgsolve_all iterations 45 anorm= 0.70E-07 - cgsolve_all iterations 45 anorm= 0.56E-07 - cgsolve_all iterations 47 anorm= 0.58E-07 + -21.1965 -6.8414 -6.8404 -4.2154 -1.7260 -1.7258 8.2025 8.8561 + 10.0974 10.1063 10.4634 10.4968 + cgsolve_all iterations 45 anorm= 0.69E-07 + cgsolve_all iterations 45 anorm= 0.63E-07 + cgsolve_all iterations 47 anorm= 0.54E-07 End of magnetic susceptibility calculation f-sum rule (1st term): - -24.0024 -0.0000 -0.0000 - -0.0000 -24.0024 0.0000 - -0.0000 0.0000 -24.0024 + -24.0030 0.0000 0.0000 + 0.0000 -24.0030 0.0000 + -0.0000 -0.0000 -24.0030 f-sum rule (2nd term): 0.0000 0.0000 0.0000 @@ -839,44 +839,44 @@ 0.0000 0.0000 0.0000 f-sum rule (should be -24.0000): - -24.0024 -0.0000 -0.0000 - -0.0000 -24.0024 0.0000 - -0.0000 0.0000 -24.0024 + -24.0030 0.0000 0.0000 + 0.0000 -24.0030 0.0000 + -0.0000 -0.0000 -24.0030 chi_bare pGv (HH) in paratec units: - 11.417386 0.299184 0.777236 - 0.059449 3.308412 0.079452 - 0.780289 0.315333 11.721961 + 15.331755 0.230021 -0.018577 + -0.041111 7.080644 -0.072017 + -0.010936 0.198042 15.779360 - 8.815920 -0.000000 -0.000000 - -0.000000 8.815920 0.000000 - -0.000000 0.000000 8.815920 + 12.730587 0.000000 0.000000 + 0.000000 12.730587 0.000000 + 0.000000 0.000000 12.730587 chi_bare vGv (VV) in paratec units: - 14.997799 -0.436744 1.167436 - -0.441464 6.509615 -0.423782 - 1.167444 -0.419340 14.934350 + 18.514078 -0.402346 0.180300 + -0.398229 9.424181 -0.421075 + 0.180419 -0.424702 18.555877 - 12.147255 0.000000 0.000000 - 0.000000 12.147255 -0.000000 - 0.000000 0.000000 12.147255 + 15.498045 -0.000000 0.000000 + -0.000000 15.498045 0.000000 + 0.000000 0.000000 15.498045 chi_bare pGv (HH) in 10^{-6} cm^3/mol: - 41.8941 -0.0000 -0.0000 - -0.0000 41.8941 0.0000 - -0.0000 0.0000 41.8941 + 60.4969 0.0000 0.0000 + 0.0000 60.4969 0.0000 + 0.0000 0.0000 60.4969 chi_bare vGv (VV) in 10^{-6} cm^3/mol: - 57.7249 0.0000 0.0000 - 0.0000 57.7249 -0.0000 - 0.0000 0.0000 57.7249 + 73.6482 -0.0000 0.0000 + -0.0000 73.6482 0.0000 + 0.0000 0.0000 73.6482 Contributions to the NMR chemical shifts: ------------------------------- - Macroscopic shape contribution in ppm: -14.73 - -14.7250 0.0000 0.0000 - 0.0000 -14.7250 0.0000 - 0.0000 0.0000 -14.7250 + Macroscopic shape contribution in ppm: -21.26 + -21.2636 0.0000 0.0000 + 0.0000 -21.2636 0.0000 + 0.0000 0.0000 -21.2636 Core contribution in ppm: @@ -887,124 +887,124 @@ Bare contribution in ppm: - Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) bare sigma: -1513.26 - -1513.2598 -0.0000 -0.0000 - 0.0000 -1513.2598 -0.0000 - -0.0000 0.0000 -1513.2598 + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) bare sigma: -1513.75 + -1513.7454 -0.0000 0.0000 + -0.0000 -1513.7454 0.0000 + 0.0000 0.0000 -1513.7454 - Atom 2 O pos: ( 0.250000 0.250000 0.250000) bare sigma: -619.92 - -619.9233 0.0000 0.0000 - -0.0000 -619.9233 -0.0000 - -0.0000 -0.0000 -619.9233 + Atom 2 O pos: ( 0.250000 0.250000 0.250000) bare sigma: -620.43 + -620.4266 0.0000 0.0000 + 0.0000 -620.4266 0.0000 + 0.0000 -0.0000 -620.4266 - Atom 3 O pos: ( 0.750000 0.750000 0.750000) bare sigma: -619.92 - -619.9233 -0.0000 -0.0000 - -0.0000 -619.9233 -0.0000 - -0.0000 -0.0000 -619.9233 + Atom 3 O pos: ( 0.750000 0.750000 0.750000) bare sigma: -620.43 + -620.4266 -0.0000 -0.0000 + -0.0000 -620.4266 -0.0000 + -0.0000 -0.0000 -620.4266 Diamagnetic contribution in ppm: Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) dia sigma: 23.37 - 23.3718 -0.0000 0.0000 - 0.0000 23.3718 -0.0000 - 0.0000 -0.0000 23.3718 + 23.3708 0.0000 -0.0000 + 0.0000 23.3708 0.0000 + -0.0000 0.0000 23.3708 Atom 2 O pos: ( 0.250000 0.250000 0.250000) dia sigma: 8.89 - 8.8946 -0.0000 0.0000 - -0.0000 8.8946 0.0000 - 0.0000 0.0000 8.8946 + 8.8947 0.0000 0.0000 + 0.0000 8.8947 -0.0000 + 0.0000 -0.0000 8.8947 Atom 3 O pos: ( 0.750000 0.750000 0.750000) dia sigma: 8.89 - 8.8946 0.0000 -0.0000 - 0.0000 8.8946 0.0000 - -0.0000 0.0000 8.8946 + 8.8947 0.0000 0.0000 + 0.0000 8.8947 -0.0000 + 0.0000 -0.0000 8.8947 Paramagnetic contribution in ppm: - Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) para sigma: -6496.21 - -6496.2135 -0.0000 -0.0000 - -0.0000 -6496.2135 0.0000 - -0.0000 0.0000 -6496.2135 + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) para sigma: -6497.76 + -6497.7638 -0.0000 0.0000 + -0.0000 -6497.7638 0.0000 + -0.0000 0.0000 -6497.7638 - Atom 2 O pos: ( 0.250000 0.250000 0.250000) para sigma: -590.04 - -590.0428 0.0000 -0.0000 - -0.0000 -590.0428 0.0000 - -0.0000 0.0000 -590.0428 + Atom 2 O pos: ( 0.250000 0.250000 0.250000) para sigma: -590.43 + -590.4319 0.0000 0.0000 + 0.0000 -590.4319 -0.0000 + 0.0000 -0.0000 -590.4319 - Atom 3 O pos: ( 0.750000 0.750000 0.750000) para sigma: -590.04 - -590.0428 -0.0000 -0.0000 - -0.0000 -590.0428 0.0000 - -0.0000 0.0000 -590.0428 + Atom 3 O pos: ( 0.750000 0.750000 0.750000) para sigma: -590.43 + -590.4319 0.0000 0.0000 + 0.0000 -590.4319 -0.0000 + 0.0000 -0.0000 -590.4319 Total NMR chemical shifts in ppm: --------------------------------------- (adopting the Simpson convention for anisotropy and asymmetry)----------- - Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) Total sigma: -1581.93 - -1581.9309 -0.0000 -0.0000 - 0.0000 -1581.9309 0.0000 - -0.0000 0.0000 -1581.9309 + Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) Total sigma: -1590.51 + -1590.5064 -0.0000 0.0000 + -0.0000 -1590.5064 0.0000 + -0.0000 0.0000 -1590.5064 - Ce 1 anisotropy: -0.00 eta: 0.0000 - Ce 1 sigma_11= -1581.93 axis=( -0.906041 -0.252936 0.339284) - Ce 1 sigma_22= -1581.93 axis=( -0.212718 0.965287 0.151567) - Ce 1 sigma_33= -1581.93 axis=( 0.365843 -0.065154 0.928393) + Ce 1 anisotropy: 0.00 eta: 0.0000 + Ce 1 sigma_11= -1590.51 axis=( -0.839785 0.212638 -0.499546) + Ce 1 sigma_22= -1590.51 axis=( -0.447570 -0.791965 0.415298) + Ce 1 sigma_33= -1590.51 axis=( -0.307315 0.572342 0.760251) - Atom 2 O pos: ( 0.250000 0.250000 0.250000) Total sigma: -944.72 - -944.7207 0.0000 -0.0000 - -0.0000 -944.7207 0.0000 - -0.0000 -0.0000 -944.7207 + Atom 2 O pos: ( 0.250000 0.250000 0.250000) Total sigma: -952.15 + -952.1516 0.0000 0.0000 + 0.0000 -952.1516 -0.0000 + 0.0000 -0.0000 -952.1516 O 2 anisotropy: 0.00 eta: 0.0000 - O 2 sigma_11= -944.72 axis=( 0.044648 0.999003 0.000000) - O 2 sigma_22= -944.72 axis=( 0.000000 0.000000 1.000000) - O 2 sigma_33= -944.72 axis=( 0.999003 -0.044648 0.000000) + O 2 sigma_11= -952.15 axis=( -0.728473 -0.553284 0.403984) + O 2 sigma_22= -952.15 axis=( 0.483475 -0.832992 -0.269027) + O 2 sigma_33= -952.15 axis=( 0.485364 -0.000663 0.874312) - Atom 3 O pos: ( 0.750000 0.750000 0.750000) Total sigma: -944.72 - -944.7207 -0.0000 -0.0000 - -0.0000 -944.7207 -0.0000 - -0.0000 -0.0000 -944.7207 + Atom 3 O pos: ( 0.750000 0.750000 0.750000) Total sigma: -952.15 + -952.1516 0.0000 0.0000 + -0.0000 -952.1516 -0.0000 + 0.0000 -0.0000 -952.1516 - O 3 anisotropy: 0.00 eta: 0.0000 - O 3 sigma_11= -944.72 axis=( -0.079396 0.713326 -0.696321) - O 3 sigma_22= -944.72 axis=( 0.514185 0.627733 0.584435) - O 3 sigma_33= -944.72 axis=( 0.853996 -0.311636 -0.416621) + O 3 anisotropy: -0.00 eta: 0.0000 + O 3 sigma_11= -952.15 axis=( 0.998399 0.056556 0.000000) + O 3 sigma_22= -952.15 axis=( -0.030373 0.536185 -0.843554) + O 3 sigma_33= -952.15 axis=( -0.047708 0.842204 0.537044) Initialization: - gipaw_setup : 0.07s CPU 0.08s WALL ( 1 calls) + gipaw_setup : 0.08s CPU 0.08s WALL ( 1 calls) Linear response - greenf : 41.72s CPU 43.52s WALL ( 168 calls) - cgsolve : 41.62s CPU 43.42s WALL ( 168 calls) - ch_psi : 40.53s CPU 42.28s WALL ( 7513 calls) - h_psiq : 38.52s CPU 40.19s WALL ( 7513 calls) + greenf : 46.20s CPU 48.18s WALL ( 168 calls) + cgsolve : 46.11s CPU 48.09s WALL ( 168 calls) + ch_psi : 45.53s CPU 47.48s WALL ( 7558 calls) + h_psiq : 43.63s CPU 45.50s WALL ( 7558 calls) Apply operators - h_psi : 46.66s CPU 48.80s WALL ( 26732 calls) - apply_vel : 0.46s CPU 0.49s WALL ( 168 calls) + h_psi : 54.50s CPU 56.92s WALL ( 29227 calls) + apply_vel : 0.38s CPU 0.38s WALL ( 168 calls) Induced current - j_para : 3.10s CPU 3.23s WALL ( 96 calls) - biot_savart : 0.01s CPU 0.01s WALL ( 1 calls) + j_para : 3.51s CPU 3.65s WALL ( 96 calls) + biot_savart : 0.00s CPU 0.01s WALL ( 1 calls) Other routines General routines - calbec : 2.26s CPU 2.38s WALL ( 61641 calls) + calbec : 2.20s CPU 2.31s WALL ( 66667 calls) fft : 0.01s CPU 0.01s WALL ( 30 calls) - fftw : 42.04s CPU 43.94s WALL ( 235038 calls) - davcio : 0.01s CPU 0.01s WALL ( 128 calls) + fftw : 52.11s CPU 54.40s WALL ( 241216 calls) + davcio : 0.00s CPU 0.00s WALL ( 128 calls) Parallel routines - fft_scatter : 8.01s CPU 8.40s WALL ( 235068 calls) + fft_scatter : 8.37s CPU 8.78s WALL ( 241246 calls) Plugins - GIPAW : 56.40s CPU 59.03s WALL + GIPAW : 1m 3.94s CPU 1m 6.78s WALL - This run was terminated on: 10:45:33 24Jun2022 + This run was terminated on: 11:41:53 29May2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/Hubbard/CeO2-nmr-U5.out b/tests/Hubbard/CeO2-nmr-U5.out index aac3519..5ad8675 100644 --- a/tests/Hubbard/CeO2-nmr-U5.out +++ b/tests/Hubbard/CeO2-nmr-U5.out @@ -1,5 +1,5 @@ - Program GIPAW v.7.1 starts on 24Jun2022 at 10:49:27 + Program GIPAW v.7.2 starts on 29May2023 at 11:42: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -14,10 +14,10 @@ MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 - 6383 MiB available memory on the printing compute node when the environment starts + 28369 MiB available memory on the printing compute node when the environment starts - ***** This is GIPAW git revision 6815bf0a96558e9f565fc9a5046af02424ee7d96 ***** + ***** This is GIPAW git revision 82651a7ae3571e07e2fcac9a2193f70bfed5031c ***** ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** ***** in publications or presentations arising from this work. ***** @@ -117,7 +117,7 @@ k-point: 8 nbnd_occ= 12 - q-space interpolation up to 132.00 Rydberg + q-space interpolation up to 144.00 Rydberg GIPAW job: nmr NMR macroscopic correction: yes @@ -132,29 +132,29 @@ eigenvalues: 0.032 0.032 0.032 0.052 0.052 0.052 0.161 eigenvectors (columns): - -0.000 0.000 0.000 -0.190 -0.957 -0.217 0.000 - 0.472 -0.634 0.032 -0.568 0.063 0.220 0.000 - 0.047 -0.005 -0.789 -0.197 0.165 -0.556 -0.000 - 0.800 0.598 0.044 -0.000 -0.000 -0.000 -0.000 - 0.000 -0.000 -0.000 0.000 0.000 -0.000 1.000 - 0.365 -0.491 0.024 0.733 -0.081 -0.284 -0.000 - -0.036 0.004 0.611 -0.255 0.213 -0.717 0.000 + 0.000 -0.000 -0.000 -0.937 0.349 -0.029 0.000 + -0.390 0.282 0.627 -0.209 -0.546 0.183 0.000 + -0.067 0.702 -0.357 -0.048 -0.178 -0.584 -0.000 + -0.866 -0.290 -0.407 -0.000 -0.000 -0.000 -0.000 + -0.000 0.000 -0.000 0.000 0.000 0.000 1.000 + -0.302 0.218 0.486 0.270 0.704 -0.237 -0.000 + 0.052 -0.544 0.277 -0.062 -0.230 -0.754 0.000 occupation matrix ns (before diag.): - 0.052 -0.000 0.000 0.000 0.000 0.000 0.000 + 0.052 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.039 -0.000 0.000 0.000 -0.009 -0.000 0.000 -0.000 0.039 0.000 -0.000 -0.000 0.009 0.000 0.000 0.000 0.032 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.161 -0.000 0.000 0.000 -0.009 -0.000 -0.000 -0.000 0.044 0.000 - 0.000 -0.000 0.009 0.000 0.000 0.000 0.044 + -0.000 -0.000 0.009 0.000 0.000 0.000 0.044 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] = 5.50703 eigenvalues: 0.918 0.918 0.918 eigenvectors (columns): - 0.414 0.561 -0.717 - 0.619 0.404 0.674 - 0.667 -0.723 -0.180 + 0.347 0.728 -0.591 + 0.436 0.432 0.789 + 0.830 -0.532 -0.168 occupation matrix ns (before diag.): 0.918 -0.000 -0.000 -0.000 0.918 -0.000 @@ -164,9 +164,9 @@ eigenvalues: 0.918 0.918 0.918 eigenvectors (columns): - 0.354 0.694 -0.626 - 0.494 0.430 0.756 - 0.794 -0.577 -0.190 + 0.415 0.618 -0.668 + 0.561 0.404 0.723 + 0.716 -0.675 -0.179 occupation matrix ns (before diag.): 0.918 -0.000 -0.000 -0.000 0.918 -0.000 @@ -189,7 +189,7 @@ k-point # 1 of 8 pool # 1 cpu time: 0.2 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 12.8 + ethr = 1.00E-14, avg # of iterations = 12.7 eigenvalues at k: -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 7.4614 11.1967 11.1967 11.1967 @@ -209,11 +209,11 @@ -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 7.4632 11.1929 11.1969 11.1969 cgsolve_all iterations 35 anorm= 0.50E-07 - cgsolve_all iterations 42 anorm= 0.76E-07 - cgsolve_all iterations 42 anorm= 0.68E-07 + cgsolve_all iterations 42 anorm= 0.69E-07 + cgsolve_all iterations 42 anorm= 0.62E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 44.8 + ethr = 1.00E-14, avg # of iterations = 45.2 eigenvalues at k: -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 7.4614 11.1967 11.1967 11.1967 @@ -221,43 +221,43 @@ -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 7.4632 11.1929 11.1969 11.1969 cgsolve_all iterations 35 anorm= 0.50E-07 - cgsolve_all iterations 42 anorm= 0.70E-07 - cgsolve_all iterations 42 anorm= 0.62E-07 + cgsolve_all iterations 42 anorm= 0.75E-07 + cgsolve_all iterations 42 anorm= 0.67E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 44.3 + ethr = 1.00E-14, avg # of iterations = 44.8 eigenvalues at k: -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 7.4614 11.1967 11.1967 11.1967 eigenvalues at k+q: -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 7.4632 11.1929 11.1969 11.1969 - cgsolve_all iterations 42 anorm= 0.68E-07 + cgsolve_all iterations 42 anorm= 0.65E-07 cgsolve_all iterations 35 anorm= 0.54E-07 - cgsolve_all iterations 42 anorm= 0.59E-07 + cgsolve_all iterations 42 anorm= 0.61E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 44.3 + ethr = 1.00E-14, avg # of iterations = 45.2 eigenvalues at k: -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 7.4614 11.1967 11.1967 11.1967 eigenvalues at k+q: -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 7.4632 11.1929 11.1969 11.1969 - cgsolve_all iterations 42 anorm= 0.67E-07 - cgsolve_all iterations 35 anorm= 0.58E-07 - cgsolve_all iterations 42 anorm= 0.59E-07 + cgsolve_all iterations 42 anorm= 0.65E-07 + cgsolve_all iterations 35 anorm= 0.54E-07 + cgsolve_all iterations 42 anorm= 0.61E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 44.9 + ethr = 1.00E-14, avg # of iterations = 46.3 eigenvalues at k: -22.3685 -4.8384 -4.3094 -4.3094 -4.3094 -3.6521 7.4614 7.4614 7.4614 11.1967 11.1967 11.1967 eigenvalues at k+q: -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 7.4632 11.1929 11.1969 11.1969 - cgsolve_all iterations 42 anorm= 0.63E-07 - cgsolve_all iterations 42 anorm= 0.67E-07 + cgsolve_all iterations 42 anorm= 0.65E-07 + cgsolve_all iterations 42 anorm= 0.70E-07 cgsolve_all iterations 35 anorm= 0.51E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS @@ -269,25 +269,25 @@ -22.3678 -4.8523 -4.3093 -4.3093 -4.2951 -3.6532 7.4623 7.4623 7.4632 11.1929 11.1969 11.1969 cgsolve_all iterations 42 anorm= 0.66E-07 - cgsolve_all iterations 42 anorm= 0.71E-07 + cgsolve_all iterations 42 anorm= 0.68E-07 cgsolve_all iterations 35 anorm= 0.51E-07 - k-point # 2 of 8 pool # 1 cpu time: 7.3 + k-point # 2 of 8 pool # 1 cpu time: 8.2 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 16.6 + ethr = 1.00E-14, avg # of iterations = 16.7 eigenvalues at k: -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 8.8570 10.6110 10.8976 10.8976 eigenvalues at k+q: -22.2783 -6.6076 -4.4167 -4.4167 -4.1993 -2.2839 7.9663 7.9663 8.8567 10.6107 10.8973 10.8973 - cgsolve_all iterations 46 anorm= 0.59E-07 + cgsolve_all iterations 46 anorm= 0.61E-07 cgsolve_all iterations 46 anorm= 0.64E-07 - cgsolve_all iterations 46 anorm= 0.60E-07 + cgsolve_all iterations 46 anorm= 0.62E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 32.3 + ethr = 1.00E-14, avg # of iterations = 32.4 eigenvalues at k: -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 8.8570 10.6110 10.8976 10.8976 @@ -306,8 +306,8 @@ eigenvalues at k+q: -22.2752 -6.6414 -4.4313 -4.4237 -4.2006 -2.2424 7.9815 7.9846 8.9041 10.5882 10.8727 10.9162 - cgsolve_all iterations 50 anorm= 0.63E-07 - cgsolve_all iterations 50 anorm= 0.71E-07 + cgsolve_all iterations 50 anorm= 0.64E-07 + cgsolve_all iterations 50 anorm= 0.70E-07 cgsolve_all iterations 50 anorm= 0.69E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS @@ -319,11 +319,11 @@ -22.2752 -6.6414 -4.4313 -4.4237 -4.2006 -2.2424 7.9815 7.9846 8.9041 10.5882 10.8727 10.9162 cgsolve_all iterations 50 anorm= 0.71E-07 - cgsolve_all iterations 49 anorm= 0.67E-07 + cgsolve_all iterations 49 anorm= 0.68E-07 cgsolve_all iterations 50 anorm= 0.71E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 33.0 + ethr = 1.00E-14, avg # of iterations = 32.9 eigenvalues at k: -22.2789 -6.6076 -4.4171 -4.4171 -4.1989 -2.2839 7.9666 7.9666 8.8570 10.6110 10.8976 10.8976 @@ -354,11 +354,11 @@ eigenvalues at k+q: -22.2752 -6.6414 -4.4313 -4.4237 -4.2006 -2.2424 7.9815 7.9846 8.9041 10.5882 10.8727 10.9162 - cgsolve_all iterations 50 anorm= 0.70E-07 + cgsolve_all iterations 50 anorm= 0.69E-07 cgsolve_all iterations 50 anorm= 0.71E-07 - cgsolve_all iterations 49 anorm= 0.68E-07 + cgsolve_all iterations 49 anorm= 0.69E-07 - k-point # 3 of 8 pool # 1 cpu time: 15.5 + k-point # 3 of 8 pool # 1 cpu time: 17.1 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 14.2 @@ -380,9 +380,9 @@ eigenvalues at k+q: -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 10.2080 10.2307 10.8886 10.8933 - cgsolve_all iterations 42 anorm= 0.64E-07 - cgsolve_all iterations 45 anorm= 0.56E-07 - cgsolve_all iterations 45 anorm= 0.60E-07 + cgsolve_all iterations 42 anorm= 0.65E-07 + cgsolve_all iterations 45 anorm= 0.59E-07 + cgsolve_all iterations 45 anorm= 0.61E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 46.7 @@ -392,9 +392,9 @@ eigenvalues at k+q: -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 10.2080 10.2307 10.8886 10.8933 - cgsolve_all iterations 42 anorm= 0.59E-07 + cgsolve_all iterations 42 anorm= 0.65E-07 cgsolve_all iterations 45 anorm= 0.56E-07 - cgsolve_all iterations 45 anorm= 0.57E-07 + cgsolve_all iterations 45 anorm= 0.60E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 46.8 @@ -404,9 +404,9 @@ eigenvalues at k+q: -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 10.2080 10.2307 10.8886 10.8933 - cgsolve_all iterations 44 anorm= 0.58E-07 - cgsolve_all iterations 42 anorm= 0.65E-07 - cgsolve_all iterations 45 anorm= 0.55E-07 + cgsolve_all iterations 45 anorm= 0.53E-07 + cgsolve_all iterations 42 anorm= 0.62E-07 + cgsolve_all iterations 45 anorm= 0.57E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 46.7 @@ -416,35 +416,35 @@ eigenvalues at k+q: -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 10.2080 10.2307 10.8886 10.8933 + cgsolve_all iterations 45 anorm= 0.53E-07 + cgsolve_all iterations 42 anorm= 0.64E-07 cgsolve_all iterations 45 anorm= 0.55E-07 - cgsolve_all iterations 42 anorm= 0.65E-07 - cgsolve_all iterations 45 anorm= 0.56E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 46.8 + ethr = 1.00E-14, avg # of iterations = 46.7 eigenvalues at k: -22.1867 -7.4356 -4.6338 -4.5185 -4.5185 -1.1937 8.3518 8.3518 10.2139 10.2286 10.8904 10.8904 eigenvalues at k+q: -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 10.2080 10.2307 10.8886 10.8933 - cgsolve_all iterations 45 anorm= 0.61E-07 - cgsolve_all iterations 45 anorm= 0.60E-07 - cgsolve_all iterations 42 anorm= 0.65E-07 + cgsolve_all iterations 45 anorm= 0.58E-07 + cgsolve_all iterations 45 anorm= 0.57E-07 + cgsolve_all iterations 42 anorm= 0.62E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 46.9 + ethr = 1.00E-14, avg # of iterations = 46.8 eigenvalues at k: -22.1867 -7.4356 -4.6338 -4.5185 -4.5185 -1.1937 8.3518 8.3518 10.2139 10.2286 10.8904 10.8904 eigenvalues at k+q: -22.1861 -7.4348 -4.6687 -4.5181 -4.4832 -1.1951 8.3521 8.3524 10.2080 10.2307 10.8886 10.8933 - cgsolve_all iterations 45 anorm= 0.58E-07 - cgsolve_all iterations 45 anorm= 0.57E-07 - cgsolve_all iterations 42 anorm= 0.66E-07 + cgsolve_all iterations 45 anorm= 0.61E-07 + cgsolve_all iterations 45 anorm= 0.60E-07 + cgsolve_all iterations 42 anorm= 0.65E-07 - k-point # 4 of 8 pool # 1 cpu time: 23.3 + k-point # 4 of 8 pool # 1 cpu time: 25.7 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 15.7 @@ -454,7 +454,7 @@ eigenvalues at k+q: -22.2484 -6.8504 -4.5816 -4.5816 -4.1377 -1.9437 8.4376 8.4376 9.0104 9.1206 11.4167 11.4167 - cgsolve_all iterations 44 anorm= 0.53E-07 + cgsolve_all iterations 44 anorm= 0.54E-07 cgsolve_all iterations 28 anorm= 0.58E-07 cgsolve_all iterations 44 anorm= 0.49E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) @@ -466,9 +466,9 @@ eigenvalues at k+q: -22.2483 -6.8507 -4.5916 -4.5813 -4.1278 -1.9441 8.4372 8.4375 9.0123 9.1222 11.4144 11.4171 - cgsolve_all iterations 49 anorm= 0.74E-07 - cgsolve_all iterations 51 anorm= 0.77E-07 - cgsolve_all iterations 52 anorm= 0.64E-07 + cgsolve_all iterations 49 anorm= 0.75E-07 + cgsolve_all iterations 51 anorm= 0.76E-07 + cgsolve_all iterations 49 anorm= 0.63E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 32.6 @@ -478,19 +478,19 @@ eigenvalues at k+q: -22.2483 -6.8507 -4.5916 -4.5813 -4.1278 -1.9441 8.4372 8.4375 9.0123 9.1222 11.4144 11.4171 - cgsolve_all iterations 49 anorm= 0.76E-07 - cgsolve_all iterations 51 anorm= 0.77E-07 - cgsolve_all iterations 52 anorm= 0.63E-07 + cgsolve_all iterations 49 anorm= 0.75E-07 + cgsolve_all iterations 52 anorm= 0.75E-07 + cgsolve_all iterations 49 anorm= 0.63E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 24.7 + ethr = 1.00E-14, avg # of iterations = 25.2 eigenvalues at k: -22.2490 -6.8504 -4.5821 -4.5821 -4.1373 -1.9437 8.4379 8.4379 9.0107 9.1209 11.4170 11.4170 eigenvalues at k+q: -22.2422 -6.9047 -4.5949 -4.5949 -4.1606 -1.8693 8.4961 8.4961 8.9179 9.2119 11.4180 11.4180 - cgsolve_all iterations 44 anorm= 0.57E-07 + cgsolve_all iterations 44 anorm= 0.56E-07 cgsolve_all iterations 28 anorm= 0.47E-07 cgsolve_all iterations 44 anorm= 0.54E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) @@ -502,7 +502,7 @@ eigenvalues at k+q: -22.2546 -6.7947 -4.5683 -4.5683 -4.1146 -2.0193 8.3803 8.3803 9.0301 9.1042 11.4140 11.4140 - cgsolve_all iterations 44 anorm= 0.59E-07 + cgsolve_all iterations 44 anorm= 0.60E-07 cgsolve_all iterations 28 anorm= 0.47E-07 cgsolve_all iterations 44 anorm= 0.58E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) @@ -515,8 +515,8 @@ -22.2483 -6.8507 -4.5916 -4.5813 -4.1278 -1.9441 8.4372 8.4375 9.0123 9.1222 11.4144 11.4171 cgsolve_all iterations 52 anorm= 0.70E-07 - cgsolve_all iterations 51 anorm= 0.78E-07 - cgsolve_all iterations 49 anorm= 0.69E-07 + cgsolve_all iterations 51 anorm= 0.79E-07 + cgsolve_all iterations 49 anorm= 0.68E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 32.3 @@ -526,11 +526,11 @@ eigenvalues at k+q: -22.2483 -6.8507 -4.5916 -4.5813 -4.1278 -1.9441 8.4372 8.4375 9.0123 9.1222 11.4144 11.4171 + cgsolve_all iterations 52 anorm= 0.70E-07 + cgsolve_all iterations 52 anorm= 0.75E-07 cgsolve_all iterations 49 anorm= 0.71E-07 - cgsolve_all iterations 51 anorm= 0.77E-07 - cgsolve_all iterations 49 anorm= 0.69E-07 - k-point # 5 of 8 pool # 1 cpu time: 30.9 + k-point # 5 of 8 pool # 1 cpu time: 33.9 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 16.5 @@ -540,12 +540,12 @@ eigenvalues at k+q: -22.1552 -7.2958 -6.0404 -4.6801 -3.0554 -1.4166 8.3707 9.1666 9.3863 10.5449 10.8982 11.1911 - cgsolve_all iterations 53 anorm= 0.74E-07 + cgsolve_all iterations 53 anorm= 0.72E-07 cgsolve_all iterations 47 anorm= 0.66E-07 - cgsolve_all iterations 53 anorm= 0.71E-07 + cgsolve_all iterations 53 anorm= 0.73E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 40.4 + ethr = 1.00E-14, avg # of iterations = 40.5 eigenvalues at k: -22.1558 -7.2958 -6.0405 -4.6805 -3.0554 -1.4166 8.3709 9.1668 9.3866 10.5452 10.8985 11.1915 @@ -554,7 +554,7 @@ 9.3916 10.5432 10.9125 11.1885 cgsolve_all iterations 52 anorm= 0.77E-07 cgsolve_all iterations 51 anorm= 0.69E-07 - cgsolve_all iterations 52 anorm= 0.75E-07 + cgsolve_all iterations 52 anorm= 0.72E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 37.7 @@ -576,21 +576,21 @@ eigenvalues at k+q: -22.1521 -7.3019 -6.0780 -4.6865 -3.0347 -1.4002 8.3376 9.2251 9.4158 10.5894 10.8617 11.1891 - cgsolve_all iterations 53 anorm= 0.76E-07 + cgsolve_all iterations 53 anorm= 0.73E-07 cgsolve_all iterations 47 anorm= 0.64E-07 - cgsolve_all iterations 53 anorm= 0.75E-07 + cgsolve_all iterations 53 anorm= 0.73E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 32.6 + ethr = 1.00E-14, avg # of iterations = 32.7 eigenvalues at k: -22.1558 -7.2958 -6.0405 -4.6805 -3.0554 -1.4166 8.3709 9.1668 9.3866 10.5452 10.8985 11.1915 eigenvalues at k+q: -22.1585 -7.2888 -6.0010 -4.6734 -3.0777 -1.4337 8.4037 9.1088 9.3580 10.4986 10.9322 11.1922 - cgsolve_all iterations 53 anorm= 0.74E-07 + cgsolve_all iterations 53 anorm= 0.73E-07 cgsolve_all iterations 47 anorm= 0.66E-07 - cgsolve_all iterations 53 anorm= 0.76E-07 + cgsolve_all iterations 53 anorm= 0.73E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 41.0 @@ -602,7 +602,7 @@ 9.3916 10.5432 10.9125 11.1885 cgsolve_all iterations 52 anorm= 0.71E-07 cgsolve_all iterations 51 anorm= 0.69E-07 - cgsolve_all iterations 52 anorm= 0.77E-07 + cgsolve_all iterations 52 anorm= 0.78E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 37.7 @@ -612,26 +612,26 @@ eigenvalues at k+q: -22.1552 -7.2881 -6.0628 -4.6756 -3.0290 -1.4328 8.3988 9.1502 9.3814 10.5463 10.8808 11.1963 - cgsolve_all iterations 53 anorm= 0.75E-07 + cgsolve_all iterations 53 anorm= 0.77E-07 cgsolve_all iterations 51 anorm= 0.70E-07 - cgsolve_all iterations 53 anorm= 0.73E-07 + cgsolve_all iterations 53 anorm= 0.72E-07 - k-point # 6 of 8 pool # 1 cpu time: 39.6 + k-point # 6 of 8 pool # 1 cpu time: 43.3 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 16.1 + ethr = 1.00E-14, avg # of iterations = 16.0 eigenvalues at k: -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 9.6172 10.0810 10.1894 11.5907 eigenvalues at k+q: -22.1860 -6.9670 -6.2019 -4.5227 -2.5687 -2.1093 8.5995 8.8380 9.6169 10.0807 10.1892 11.5903 - cgsolve_all iterations 38 anorm= 0.57E-07 + cgsolve_all iterations 38 anorm= 0.58E-07 cgsolve_all iterations 36 anorm= 0.51E-07 - cgsolve_all iterations 38 anorm= 0.57E-07 + cgsolve_all iterations 38 anorm= 0.58E-07 compute_u_kq: q = ( 0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 31.3 + ethr = 1.00E-14, avg # of iterations = 31.2 eigenvalues at k: -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 9.6172 10.0810 10.1894 11.5907 @@ -639,8 +639,8 @@ -22.1828 -6.9690 -6.2464 -4.5301 -2.5285 -2.1095 8.6160 8.8780 9.5840 10.1253 10.1847 11.5880 cgsolve_all iterations 38 anorm= 0.61E-07 - cgsolve_all iterations 44 anorm= 0.58E-07 - cgsolve_all iterations 38 anorm= 0.59E-07 + cgsolve_all iterations 44 anorm= 0.57E-07 + cgsolve_all iterations 38 anorm= 0.60E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 30.3 @@ -651,8 +651,8 @@ -22.1892 -6.9647 -6.1561 -4.5165 -2.6102 -2.1082 8.5833 8.7999 9.6413 10.0360 10.2017 11.5912 cgsolve_all iterations 38 anorm= 0.65E-07 - cgsolve_all iterations 44 anorm= 0.65E-07 - cgsolve_all iterations 38 anorm= 0.62E-07 + cgsolve_all iterations 44 anorm= 0.64E-07 + cgsolve_all iterations 38 anorm= 0.61E-07 compute_u_kq: q = ( 0.0000, 0.0163, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 31.6 @@ -662,32 +662,32 @@ eigenvalues at k+q: -22.1860 -6.9695 -6.1981 -4.5227 -2.5780 -2.1010 8.5988 8.8362 9.6179 10.0812 10.1916 11.5890 - cgsolve_all iterations 50 anorm= 0.62E-07 - cgsolve_all iterations 43 anorm= 0.71E-07 - cgsolve_all iterations 50 anorm= 0.62E-07 + cgsolve_all iterations 55 anorm= 0.59E-07 + cgsolve_all iterations 43 anorm= 0.72E-07 + cgsolve_all iterations 55 anorm= 0.59E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 31.4 + ethr = 1.00E-14, avg # of iterations = 31.8 eigenvalues at k: -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 9.6172 10.0810 10.1894 11.5907 eigenvalues at k+q: -22.1860 -6.9695 -6.1981 -4.5227 -2.5780 -2.1010 8.5988 8.8362 9.6179 10.0812 10.1916 11.5890 - cgsolve_all iterations 55 anorm= 0.63E-07 - cgsolve_all iterations 43 anorm= 0.71E-07 - cgsolve_all iterations 55 anorm= 0.63E-07 + cgsolve_all iterations 50 anorm= 0.63E-07 + cgsolve_all iterations 43 anorm= 0.72E-07 + cgsolve_all iterations 55 anorm= 0.59E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 31.3 + ethr = 1.00E-14, avg # of iterations = 31.2 eigenvalues at k: -22.1866 -6.9670 -6.2019 -4.5232 -2.5686 -2.1093 8.5997 8.8383 9.6172 10.0810 10.1894 11.5907 eigenvalues at k+q: -22.1828 -6.9690 -6.2464 -4.5301 -2.5285 -2.1095 8.6160 8.8780 9.5840 10.1253 10.1847 11.5880 - cgsolve_all iterations 38 anorm= 0.62E-07 - cgsolve_all iterations 44 anorm= 0.56E-07 + cgsolve_all iterations 38 anorm= 0.63E-07 + cgsolve_all iterations 44 anorm= 0.58E-07 cgsolve_all iterations 38 anorm= 0.59E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS @@ -698,11 +698,11 @@ eigenvalues at k+q: -22.1892 -6.9647 -6.1561 -4.5165 -2.6102 -2.1082 8.5833 8.7999 9.6413 10.0360 10.2017 11.5912 - cgsolve_all iterations 38 anorm= 0.66E-07 - cgsolve_all iterations 44 anorm= 0.66E-07 - cgsolve_all iterations 39 anorm= 0.58E-07 + cgsolve_all iterations 38 anorm= 0.67E-07 + cgsolve_all iterations 44 anorm= 0.65E-07 + cgsolve_all iterations 38 anorm= 0.61E-07 - k-point # 7 of 8 pool # 1 cpu time: 46.9 + k-point # 7 of 8 pool # 1 cpu time: 51.3 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 14.2 @@ -729,7 +729,7 @@ cgsolve_all iterations 33 anorm= 0.46E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 26.6 + ethr = 1.00E-14, avg # of iterations = 26.5 eigenvalues at k: -22.1259 -7.7325 -4.8319 -4.8319 -4.5603 -0.6141 7.3568 10.3169 10.3169 10.6358 10.6358 11.0935 @@ -788,10 +788,10 @@ cgsolve_all iterations 32 anorm= 0.54E-07 cgsolve_all iterations 33 anorm= 0.53E-07 - k-point # 8 of 8 pool # 1 cpu time: 52.8 + k-point # 8 of 8 pool # 1 cpu time: 57.6 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 15.3 + ethr = 1.00E-14, avg # of iterations = 15.1 eigenvalues at k: -22.1240 -6.9223 -6.9223 -4.8602 -1.9622 -1.9622 8.5317 8.9470 10.4368 10.4368 10.7605 10.9723 @@ -810,7 +810,7 @@ eigenvalues at k+q: -22.1235 -6.9733 -6.8698 -4.8597 -2.0413 -1.8844 8.5189 8.9598 10.4288 10.4444 10.7597 10.9726 - cgsolve_all iterations 35 anorm= 0.65E-07 + cgsolve_all iterations 35 anorm= 0.70E-07 cgsolve_all iterations 38 anorm= 0.60E-07 cgsolve_all iterations 37 anorm= 0.66E-07 compute_u_kq: q = ( -0.0163, 0.0000, 0.0000) @@ -835,7 +835,7 @@ -22.1235 -6.9225 -6.9216 -4.8591 -1.9628 -1.9625 8.5328 8.9465 10.4256 10.4362 10.7699 10.9710 cgsolve_all iterations 40 anorm= 0.61E-07 - cgsolve_all iterations 41 anorm= 0.67E-07 + cgsolve_all iterations 41 anorm= 0.68E-07 cgsolve_all iterations 45 anorm= 0.59E-07 compute_u_kq: q = ( 0.0000, -0.0163, 0.0000) Rotating WFCS @@ -847,7 +847,7 @@ -22.1235 -6.9225 -6.9216 -4.8591 -1.9628 -1.9625 8.5328 8.9465 10.4256 10.4362 10.7699 10.9710 cgsolve_all iterations 40 anorm= 0.61E-07 - cgsolve_all iterations 41 anorm= 0.66E-07 + cgsolve_all iterations 41 anorm= 0.68E-07 cgsolve_all iterations 45 anorm= 0.60E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0163) Rotating WFCS @@ -860,10 +860,10 @@ 10.4256 10.4362 10.7699 10.9710 cgsolve_all iterations 40 anorm= 0.64E-07 cgsolve_all iterations 45 anorm= 0.59E-07 - cgsolve_all iterations 41 anorm= 0.66E-07 + cgsolve_all iterations 41 anorm= 0.67E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0163) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 34.6 + ethr = 1.00E-14, avg # of iterations = 34.2 eigenvalues at k: -22.1240 -6.9223 -6.9223 -4.8602 -1.9622 -1.9622 8.5317 8.9470 10.4368 10.4368 10.7605 10.9723 @@ -872,14 +872,14 @@ 10.4256 10.4362 10.7699 10.9710 cgsolve_all iterations 40 anorm= 0.64E-07 cgsolve_all iterations 45 anorm= 0.59E-07 - cgsolve_all iterations 41 anorm= 0.66E-07 + cgsolve_all iterations 41 anorm= 0.64E-07 End of magnetic susceptibility calculation f-sum rule (1st term): - -23.8623 -0.0000 0.0000 + -23.8623 0.0000 0.0000 -0.0000 -23.8623 0.0000 - 0.0000 -0.0000 -23.8623 + 0.0000 0.0000 -23.8623 f-sum rule (2nd term): 0.0000 0.0000 0.0000 @@ -887,27 +887,27 @@ 0.0000 0.0000 0.0000 f-sum rule (should be -24.0000): - -23.8623 -0.0000 0.0000 + -23.8623 0.0000 0.0000 -0.0000 -23.8623 0.0000 - 0.0000 -0.0000 -23.8623 + 0.0000 0.0000 -23.8623 chi_bare pGv (HH) in paratec units: - 8.926648 0.477173 0.754771 - 0.180726 1.471890 0.167938 - 0.758563 0.450071 9.899578 + 8.926556 0.477151 0.754902 + 0.180337 1.471933 0.167837 + 0.758577 0.450128 9.899647 - 6.766039 0.000000 0.000000 - 0.000000 6.766039 -0.000000 - 0.000000 -0.000000 6.766039 + 6.766045 0.000000 0.000000 + 0.000000 6.766045 -0.000000 + 0.000000 -0.000000 6.766045 chi_bare vGv (VV) in paratec units: - 11.755287 -0.239409 1.229702 - -0.255053 3.547225 -0.273343 - 1.230476 -0.258775 12.302044 + 11.755149 -0.239437 1.229716 + -0.255181 3.547145 -0.273460 + 1.230519 -0.258716 12.301991 - 9.201518 0.000000 -0.000000 - 0.000000 9.201518 0.000000 - -0.000000 0.000000 9.201518 + 9.201429 -0.000000 -0.000000 + -0.000000 9.201429 0.000000 + -0.000000 0.000000 9.201429 chi_bare pGv (HH) in 10^{-6} cm^3/mol: 32.1529 0.0000 0.0000 @@ -915,9 +915,9 @@ 0.0000 -0.0000 32.1529 chi_bare vGv (VV) in 10^{-6} cm^3/mol: - 43.7265 0.0000 -0.0000 - 0.0000 43.7265 0.0000 - -0.0000 0.0000 43.7265 + 43.7261 -0.0000 -0.0000 + -0.0000 43.7261 0.0000 + -0.0000 0.0000 43.7261 Contributions to the NMR chemical shifts: ------------------------------- @@ -936,123 +936,123 @@ Bare contribution in ppm: Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) bare sigma: -932.29 - -932.2906 -0.0000 0.0000 - -0.0000 -932.2906 -0.0000 - 0.0000 0.0000 -932.2906 + -932.2905 0.0000 -0.0000 + -0.0000 -932.2905 0.0000 + -0.0000 -0.0000 -932.2905 Atom 2 O pos: ( 0.250000 0.250000 0.250000) bare sigma: -471.54 - -471.5423 0.0000 -0.0000 - 0.0000 -471.5423 0.0000 - -0.0000 -0.0000 -471.5423 + -471.5421 -0.0000 0.0000 + 0.0000 -471.5421 -0.0000 + -0.0000 0.0000 -471.5421 Atom 3 O pos: ( 0.750000 0.750000 0.750000) bare sigma: -471.54 - -471.5423 -0.0000 -0.0000 - -0.0000 -471.5423 -0.0000 - -0.0000 -0.0000 -471.5423 + -471.5421 -0.0000 -0.0000 + -0.0000 -471.5421 -0.0000 + -0.0000 -0.0000 -471.5421 Diamagnetic contribution in ppm: Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) dia sigma: 22.44 - 22.4356 0.0000 0.0000 - 0.0000 22.4356 -0.0000 - 0.0000 -0.0000 22.4356 + 22.4356 -0.0000 -0.0000 + -0.0000 22.4356 0.0000 + 0.0000 0.0000 22.4356 Atom 2 O pos: ( 0.250000 0.250000 0.250000) dia sigma: 8.89 - 8.8869 -0.0000 -0.0000 + 8.8869 -0.0000 0.0000 -0.0000 8.8869 0.0000 - -0.0000 0.0000 8.8869 + 0.0000 0.0000 8.8869 Atom 3 O pos: ( 0.750000 0.750000 0.750000) dia sigma: 8.89 8.8869 -0.0000 -0.0000 - -0.0000 8.8869 0.0000 + -0.0000 8.8869 -0.0000 -0.0000 0.0000 8.8869 Paramagnetic contribution in ppm: Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) para sigma: -5012.82 - -5012.8192 -0.0000 -0.0000 - -0.0000 -5012.8192 0.0000 - -0.0000 0.0000 -5012.8192 + -5012.8197 0.0000 0.0000 + 0.0000 -5012.8197 -0.0000 + 0.0000 -0.0000 -5012.8197 Atom 2 O pos: ( 0.250000 0.250000 0.250000) para sigma: -471.43 - -471.4309 0.0000 0.0000 - 0.0000 -471.4309 0.0000 - -0.0000 0.0000 -471.4309 + -471.4308 0.0000 0.0000 + 0.0000 -471.4308 -0.0000 + 0.0000 -0.0000 -471.4308 Atom 3 O pos: ( 0.750000 0.750000 0.750000) para sigma: -471.43 - -471.4309 0.0000 -0.0000 - 0.0000 -471.4309 0.0000 - -0.0000 0.0000 -471.4309 + -471.4308 0.0000 0.0000 + 0.0000 -471.4308 -0.0000 + 0.0000 -0.0000 -471.4308 Total NMR chemical shifts in ppm: --------------------------------------- (adopting the Simpson convention for anisotropy and asymmetry)----------- Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) Total sigma: 484.92 - 484.9203 -0.0000 -0.0000 - -0.0000 484.9203 0.0000 - -0.0000 0.0000 484.9203 + 484.9198 0.0000 0.0000 + 0.0000 484.9198 -0.0000 + 0.0000 -0.0000 484.9198 - Ce 1 anisotropy: 0.00 eta: 0.0000 - Ce 1 sigma_11= 484.92 axis=( 0.596605 0.736737 -0.318247) - Ce 1 sigma_22= 484.92 axis=( -0.520139 0.052980 -0.852437) - Ce 1 sigma_33= 484.92 axis=( -0.611161 0.674101 0.414814) + Ce 1 anisotropy: -0.00 eta: 0.0000 + Ce 1 sigma_11= 484.92 axis=( -0.100346 -0.638314 0.763208) + Ce 1 sigma_22= 484.92 axis=( 0.893501 0.279645 0.351360) + Ce 1 sigma_33= 484.92 axis=( 0.437705 -0.717185 -0.542273) Atom 2 O pos: ( 0.250000 0.250000 0.250000) Total sigma: -674.31 - -674.3117 0.0000 0.0000 - 0.0000 -674.3117 0.0000 - -0.0000 0.0000 -674.3117 + -674.3114 0.0000 0.0000 + 0.0000 -674.3114 -0.0000 + 0.0000 -0.0000 -674.3114 O 2 anisotropy: -0.00 eta: 0.0000 - O 2 sigma_11= -674.31 axis=( 0.742460 -0.669891 0.000000) - O 2 sigma_22= -674.31 axis=( -0.669891 -0.742460 0.000000) - O 2 sigma_33= -674.31 axis=( 0.000000 0.000000 1.000000) + O 2 sigma_11= -674.31 axis=( 0.392889 0.897424 0.200672) + O 2 sigma_22= -674.31 axis=( 0.089013 -0.254309 0.963018) + O 2 sigma_33= -674.31 axis=( -0.915268 0.360497 0.179797) Atom 3 O pos: ( 0.750000 0.750000 0.750000) Total sigma: -674.31 - -674.3117 0.0000 -0.0000 - 0.0000 -674.3117 0.0000 - -0.0000 0.0000 -674.3117 + -674.3114 0.0000 0.0000 + 0.0000 -674.3114 -0.0000 + 0.0000 -0.0000 -674.3114 O 3 anisotropy: -0.00 eta: 0.0000 - O 3 sigma_11= -674.31 axis=( -0.305402 0.883545 0.355074) - O 3 sigma_22= -674.31 axis=( -0.888524 -0.398512 0.227408) - O 3 sigma_33= -674.31 axis=( 0.342426 -0.246041 0.906757) + O 3 sigma_11= -674.31 axis=( 0.012410 0.830305 0.557171) + O 3 sigma_22= -674.31 axis=( 0.083045 -0.556145 0.826926) + O 3 sigma_33= -674.31 axis=( -0.996469 -0.036008 0.075854) Initialization: - gipaw_setup : 0.07s CPU 0.08s WALL ( 1 calls) + gipaw_setup : 0.08s CPU 0.08s WALL ( 1 calls) Linear response - greenf : 41.39s CPU 43.17s WALL ( 168 calls) - cgsolve : 41.28s CPU 43.06s WALL ( 168 calls) - ch_psi : 40.16s CPU 41.89s WALL ( 7161 calls) - h_psiq : 38.23s CPU 39.88s WALL ( 7161 calls) + greenf : 44.93s CPU 46.80s WALL ( 168 calls) + cgsolve : 44.84s CPU 46.71s WALL ( 168 calls) + ch_psi : 44.31s CPU 46.16s WALL ( 7165 calls) + h_psiq : 42.49s CPU 44.27s WALL ( 7165 calls) Apply operators - h_psi : 47.60s CPU 49.72s WALL ( 27388 calls) - apply_vel : 0.74s CPU 0.75s WALL ( 168 calls) + h_psi : 53.45s CPU 55.76s WALL ( 27428 calls) + apply_vel : 0.57s CPU 0.59s WALL ( 168 calls) Induced current - j_para : 3.14s CPU 3.29s WALL ( 96 calls) + j_para : 3.50s CPU 3.65s WALL ( 96 calls) biot_savart : 0.01s CPU 0.01s WALL ( 1 calls) Other routines General routines - calbec : 3.09s CPU 3.25s WALL ( 90705 calls) + calbec : 2.85s CPU 2.99s WALL ( 90829 calls) fft : 0.01s CPU 0.01s WALL ( 30 calls) - fftw : 41.29s CPU 43.13s WALL ( 228870 calls) - davcio : 0.01s CPU 0.01s WALL ( 128 calls) + fftw : 50.08s CPU 52.23s WALL ( 229038 calls) + davcio : 0.00s CPU 0.00s WALL ( 128 calls) Parallel routines - fft_scatter : 8.06s CPU 8.45s WALL ( 228900 calls) + fft_scatter : 8.24s CPU 8.64s WALL ( 229068 calls) Plugins - GIPAW : 57.75s CPU 1m 0.34s WALL + GIPAW : 1m 2.85s CPU 1m 5.59s WALL - This run was terminated on: 10:50:28 24Jun2022 + This run was terminated on: 11:43: 8 29May2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/Hubbard/CeO2-scf-U0.out b/tests/Hubbard/CeO2-scf-U0.out index ad34093..4f5b055 100644 --- a/tests/Hubbard/CeO2-scf-U0.out +++ b/tests/Hubbard/CeO2-scf-U0.out @@ -1,5 +1,5 @@ - Program PWSCF v.7.1 starts on 24Jun2022 at 10:44:20 + Program PWSCF v.7.2 starts on 29May2023 at 11:40:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -13,7 +13,7 @@ Parallel version (MPI), running on 4 processors MPI processes distributed on 1 nodes - 6846 MiB available memory on the printing compute node when the environment starts + 28379 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input @@ -170,7 +170,7 @@ Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 7.8 - total cpu time spent up to now is 1.3 secs + total cpu time spent up to now is 1.4 secs total energy = -161.23394012 Ry estimated scf accuracy < 0.43688111 Ry @@ -179,7 +179,7 @@ Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 1.1 - total cpu time spent up to now is 1.4 secs + total cpu time spent up to now is 1.5 secs total energy = -161.23896027 Ry estimated scf accuracy < 0.50087817 Ry @@ -188,7 +188,7 @@ Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 1.0 - total cpu time spent up to now is 1.6 secs + total cpu time spent up to now is 1.7 secs total energy = -160.97370637 Ry estimated scf accuracy < 0.52063805 Ry @@ -197,7 +197,7 @@ Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 7.1 - total cpu time spent up to now is 1.8 secs + total cpu time spent up to now is 1.9 secs total energy = -161.21753622 Ry estimated scf accuracy < 0.26379116 Ry @@ -206,7 +206,7 @@ Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 1.0 - total cpu time spent up to now is 1.9 secs + total cpu time spent up to now is 2.0 secs total energy = -161.20316835 Ry estimated scf accuracy < 0.21362484 Ry @@ -215,7 +215,7 @@ Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 1.0 - total cpu time spent up to now is 2.0 secs + total cpu time spent up to now is 2.2 secs total energy = -161.25282248 Ry estimated scf accuracy < 0.17379075 Ry @@ -224,7 +224,7 @@ Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 1.0 - total cpu time spent up to now is 2.2 secs + total cpu time spent up to now is 2.3 secs total energy = -161.14731654 Ry estimated scf accuracy < 0.28547085 Ry @@ -233,16 +233,16 @@ Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 2.0 - total cpu time spent up to now is 2.3 secs + total cpu time spent up to now is 2.5 secs - total energy = -161.20893906 Ry + total energy = -161.20893907 Ry estimated scf accuracy < 0.08510478 Ry iteration # 13 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 1.1 - total cpu time spent up to now is 2.5 secs + total cpu time spent up to now is 2.6 secs total energy = -161.20904588 Ry estimated scf accuracy < 0.16710859 Ry @@ -251,53 +251,53 @@ Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 1.0 - total cpu time spent up to now is 2.6 secs + total cpu time spent up to now is 2.7 secs total energy = -161.08541800 Ry - estimated scf accuracy < 0.16473524 Ry + estimated scf accuracy < 0.16473525 Ry iteration # 15 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.55E-04, avg # of iterations = 13.2 - total cpu time spent up to now is 2.9 secs + total cpu time spent up to now is 3.1 secs total energy = -161.21604894 Ry - estimated scf accuracy < 3.35499292 Ry + estimated scf accuracy < 3.35499288 Ry iteration # 16 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 6.0 - total cpu time spent up to now is 3.1 secs + total cpu time spent up to now is 3.3 secs total energy = -161.15797912 Ry - estimated scf accuracy < 1.23494901 Ry + estimated scf accuracy < 1.23494899 Ry iteration # 17 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 6.2 - total cpu time spent up to now is 3.3 secs + total cpu time spent up to now is 3.5 secs total energy = -161.17685351 Ry - estimated scf accuracy < 0.31867648 Ry + estimated scf accuracy < 0.31867647 Ry iteration # 18 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 2.0 - total cpu time spent up to now is 3.4 secs + total cpu time spent up to now is 3.6 secs total energy = -161.18528230 Ry - estimated scf accuracy < 0.20443324 Ry + estimated scf accuracy < 0.20443323 Ry iteration # 19 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 1.0 - total cpu time spent up to now is 3.5 secs + total cpu time spent up to now is 3.8 secs total energy = -161.20227729 Ry estimated scf accuracy < 0.20050718 Ry @@ -306,16 +306,16 @@ Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 1.0 - total cpu time spent up to now is 3.7 secs + total cpu time spent up to now is 3.9 secs total energy = -161.14156131 Ry - estimated scf accuracy < 0.22906505 Ry + estimated scf accuracy < 0.22906504 Ry iteration # 21 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 6.0 - total cpu time spent up to now is 3.8 secs + total cpu time spent up to now is 4.1 secs total energy = -161.16354047 Ry estimated scf accuracy < 0.00818530 Ry @@ -324,16 +324,16 @@ Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 12.0 - total cpu time spent up to now is 4.2 secs + total cpu time spent up to now is 4.5 secs - total energy = -161.17797470 Ry + total energy = -161.17797471 Ry estimated scf accuracy < 0.16861003 Ry iteration # 23 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 7.0 - total cpu time spent up to now is 4.4 secs + total cpu time spent up to now is 4.7 secs total energy = -161.18154656 Ry estimated scf accuracy < 0.04962792 Ry @@ -342,7 +342,7 @@ Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 1.5 - total cpu time spent up to now is 4.5 secs + total cpu time spent up to now is 4.9 secs total energy = -161.18124132 Ry estimated scf accuracy < 0.04165909 Ry @@ -351,7 +351,7 @@ Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 1.0 - total cpu time spent up to now is 4.6 secs + total cpu time spent up to now is 5.0 secs total energy = -161.18382945 Ry estimated scf accuracy < 0.03958956 Ry @@ -360,7 +360,7 @@ Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 1.0 - total cpu time spent up to now is 4.8 secs + total cpu time spent up to now is 5.1 secs total energy = -161.18031445 Ry estimated scf accuracy < 0.04323010 Ry @@ -369,7 +369,7 @@ Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 1.1 - total cpu time spent up to now is 4.9 secs + total cpu time spent up to now is 5.3 secs total energy = -161.18068826 Ry estimated scf accuracy < 0.03329708 Ry @@ -378,72 +378,72 @@ Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 1.0 - total cpu time spent up to now is 5.0 secs + total cpu time spent up to now is 5.4 secs - total energy = -161.17444455 Ry + total energy = -161.17444456 Ry estimated scf accuracy < 0.03329389 Ry iteration # 29 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 6.1 - total cpu time spent up to now is 5.2 secs + total cpu time spent up to now is 5.6 secs total energy = -161.17501219 Ry - estimated scf accuracy < 0.00481198 Ry + estimated scf accuracy < 0.00481200 Ry iteration # 30 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 8.1 - total cpu time spent up to now is 5.5 secs + total cpu time spent up to now is 5.9 secs total energy = -161.17843493 Ry - estimated scf accuracy < 0.00957187 Ry + estimated scf accuracy < 0.00957183 Ry iteration # 31 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 1.1 - total cpu time spent up to now is 5.6 secs + total cpu time spent up to now is 6.0 secs - total energy = -161.18313440 Ry - estimated scf accuracy < 0.00553464 Ry + total energy = -161.18313445 Ry + estimated scf accuracy < 0.00553460 Ry iteration # 32 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 7.4 - total cpu time spent up to now is 5.8 secs + total cpu time spent up to now is 6.3 secs - total energy = -161.17675434 Ry - estimated scf accuracy < 0.04641648 Ry + total energy = -161.17675423 Ry + estimated scf accuracy < 0.04641727 Ry iteration # 33 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 7.0 - total cpu time spent up to now is 6.0 secs + total cpu time spent up to now is 6.5 secs - total energy = -161.17549101 Ry - estimated scf accuracy < 0.00986619 Ry + total energy = -161.17549104 Ry + estimated scf accuracy < 0.00986608 Ry iteration # 34 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 7.2 - total cpu time spent up to now is 6.2 secs + total cpu time spent up to now is 6.8 secs - total energy = -161.17740966 Ry - estimated scf accuracy < 0.00439204 Ry + total energy = -161.17740967 Ry + estimated scf accuracy < 0.00439201 Ry iteration # 35 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 5.0 - total cpu time spent up to now is 6.4 secs + total cpu time spent up to now is 6.9 secs - total energy = -161.17850224 Ry + total energy = -161.17850225 Ry estimated scf accuracy < 0.00011096 Ry iteration # 36 ecut= 120.00 Ry beta= 0.20 @@ -451,373 +451,334 @@ c_bands: 1 eigenvalues not converged ethr = 4.62E-07, avg # of iterations = 14.6 - total cpu time spent up to now is 6.8 secs + total cpu time spent up to now is 7.3 secs - total energy = -161.17995803 Ry - estimated scf accuracy < 0.00870334 Ry + total energy = -161.17995800 Ry + estimated scf accuracy < 0.00870333 Ry iteration # 37 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 1.6 - total cpu time spent up to now is 6.9 secs + total cpu time spent up to now is 7.5 secs - total energy = -161.18026782 Ry - estimated scf accuracy < 0.00901118 Ry + total energy = -161.18026779 Ry + estimated scf accuracy < 0.00901110 Ry iteration # 38 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 6.0 - total cpu time spent up to now is 7.1 secs + total cpu time spent up to now is 7.7 secs - total energy = -161.18004788 Ry - estimated scf accuracy < 0.01158690 Ry + total energy = -161.18004795 Ry + estimated scf accuracy < 0.01158673 Ry iteration # 39 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 1.0 - total cpu time spent up to now is 7.2 secs + total cpu time spent up to now is 7.8 secs - total energy = -161.17897304 Ry - estimated scf accuracy < 0.01111134 Ry + total energy = -161.17897311 Ry + estimated scf accuracy < 0.01111141 Ry iteration # 40 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 8.8 - total cpu time spent up to now is 7.5 secs + total cpu time spent up to now is 8.1 secs - total energy = -161.17907297 Ry - estimated scf accuracy < 0.00475489 Ry + total energy = -161.17907309 Ry + estimated scf accuracy < 0.00475522 Ry iteration # 41 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 1.6 - total cpu time spent up to now is 7.7 secs + total cpu time spent up to now is 8.3 secs - total energy = -161.17892501 Ry - estimated scf accuracy < 0.00451200 Ry + total energy = -161.17892487 Ry + estimated scf accuracy < 0.00451252 Ry iteration # 42 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 2.4 - total cpu time spent up to now is 7.8 secs + total cpu time spent up to now is 8.4 secs - total energy = -161.17893758 Ry - estimated scf accuracy < 0.00395846 Ry + total energy = -161.17893730 Ry + estimated scf accuracy < 0.00395825 Ry iteration # 43 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 1.0 - total cpu time spent up to now is 7.9 secs + total cpu time spent up to now is 8.5 secs - total energy = -161.17896827 Ry - estimated scf accuracy < 0.00391570 Ry + total energy = -161.17896846 Ry + estimated scf accuracy < 0.00391515 Ry iteration # 44 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 1.6 - total cpu time spent up to now is 8.1 secs + total cpu time spent up to now is 8.7 secs - total energy = -161.17822441 Ry - estimated scf accuracy < 0.00388423 Ry + total energy = -161.17822474 Ry + estimated scf accuracy < 0.00388461 Ry iteration # 45 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 11.9 - total cpu time spent up to now is 8.4 secs + total cpu time spent up to now is 9.0 secs - total energy = -161.17855982 Ry - estimated scf accuracy < 0.00013329 Ry + total energy = -161.17855970 Ry + estimated scf accuracy < 0.00013373 Ry iteration # 46 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 5.5 - total cpu time spent up to now is 8.6 secs + total cpu time spent up to now is 9.2 secs - total energy = -161.17858125 Ry - estimated scf accuracy < 0.00000412 Ry + total energy = -161.17858122 Ry + estimated scf accuracy < 0.00000411 Ry iteration # 47 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 1.72E-08, avg # of iterations = 11.1 + ethr = 1.71E-08, avg # of iterations = 11.1 - total cpu time spent up to now is 8.9 secs + total cpu time spent up to now is 9.6 secs - total energy = -161.17856876 Ry - estimated scf accuracy < 0.00006141 Ry + total energy = -161.17856866 Ry + estimated scf accuracy < 0.00006162 Ry iteration # 48 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged - ethr = 1.72E-08, avg # of iterations = 14.8 + ethr = 1.71E-08, avg # of iterations = 14.8 - total cpu time spent up to now is 9.3 secs + total cpu time spent up to now is 10.0 secs - total energy = -161.17852641 Ry - estimated scf accuracy < 0.00031360 Ry + total energy = -161.17852634 Ry + estimated scf accuracy < 0.00031418 Ry iteration # 49 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 1.72E-08, avg # of iterations = 13.5 + ethr = 1.71E-08, avg # of iterations = 13.5 - total cpu time spent up to now is 9.7 secs + total cpu time spent up to now is 10.4 secs - total energy = -161.17859425 Ry - estimated scf accuracy < 0.00006207 Ry + total energy = -161.17859427 Ry + estimated scf accuracy < 0.00006191 Ry iteration # 50 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 1.72E-08, avg # of iterations = 7.9 + ethr = 1.71E-08, avg # of iterations = 7.9 - total cpu time spent up to now is 9.9 secs + total cpu time spent up to now is 10.7 secs - total energy = -161.17860015 Ry - estimated scf accuracy < 0.00000113 Ry + total energy = -161.17860016 Ry + estimated scf accuracy < 0.00000110 Ry iteration # 51 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 4.70E-09, avg # of iterations = 9.2 + ethr = 4.59E-09, avg # of iterations = 9.1 - total cpu time spent up to now is 10.2 secs + total cpu time spent up to now is 11.0 secs - total energy = -161.17860140 Ry - estimated scf accuracy < 0.00000372 Ry + total energy = -161.17860138 Ry + estimated scf accuracy < 0.00000403 Ry iteration # 52 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 4.70E-09, avg # of iterations = 1.0 + ethr = 4.59E-09, avg # of iterations = 1.1 - total cpu time spent up to now is 10.3 secs + total cpu time spent up to now is 11.1 secs - total energy = -161.17860041 Ry - estimated scf accuracy < 0.00000273 Ry + total energy = -161.17860035 Ry + estimated scf accuracy < 0.00000290 Ry iteration # 53 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 4.70E-09, avg # of iterations = 8.4 + ethr = 4.59E-09, avg # of iterations = 8.5 - total cpu time spent up to now is 10.6 secs + total cpu time spent up to now is 11.4 secs total energy = -161.17860112 Ry - estimated scf accuracy < 0.00000034 Ry + estimated scf accuracy < 0.00000036 Ry iteration # 54 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 1.41E-09, avg # of iterations = 1.4 + ethr = 1.52E-09, avg # of iterations = 2.0 - total cpu time spent up to now is 10.7 secs + total cpu time spent up to now is 11.5 secs - total energy = -161.17860112 Ry - estimated scf accuracy < 0.00000020 Ry + total energy = -161.17860117 Ry + estimated scf accuracy < 0.00000022 Ry iteration # 55 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 8.16E-10, avg # of iterations = 1.5 + ethr = 9.08E-10, avg # of iterations = 2.5 - total cpu time spent up to now is 10.9 secs + total cpu time spent up to now is 11.7 secs - total energy = -161.17860131 Ry - estimated scf accuracy < 0.00000018 Ry + total energy = -161.17860136 Ry + estimated scf accuracy < 0.00000038 Ry iteration # 56 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 6.2 + ethr = 9.08E-10, avg # of iterations = 5.9 - total cpu time spent up to now is 11.1 secs + total cpu time spent up to now is 11.9 secs - total energy = -161.17860140 Ry - estimated scf accuracy < 0.00000140 Ry + total energy = -161.17860139 Ry + estimated scf accuracy < 0.00000143 Ry iteration # 57 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 1.1 + ethr = 9.08E-10, avg # of iterations = 1.0 - total cpu time spent up to now is 11.2 secs + total cpu time spent up to now is 12.0 secs - total energy = -161.17860138 Ry - estimated scf accuracy < 0.00000134 Ry + total energy = -161.17860141 Ry + estimated scf accuracy < 0.00000131 Ry iteration # 58 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 1.0 + ethr = 9.08E-10, avg # of iterations = 1.0 - total cpu time spent up to now is 11.4 secs + total cpu time spent up to now is 12.2 secs - total energy = -161.17860140 Ry - estimated scf accuracy < 0.00000129 Ry + total energy = -161.17860159 Ry + estimated scf accuracy < 0.00000137 Ry iteration # 59 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 1.0 + ethr = 9.08E-10, avg # of iterations = 5.5 - total cpu time spent up to now is 11.5 secs + total cpu time spent up to now is 12.3 secs - total energy = -161.17860131 Ry - estimated scf accuracy < 0.00000135 Ry + total energy = -161.17860162 Ry + estimated scf accuracy < 0.00000263 Ry iteration # 60 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 1.6 + ethr = 9.08E-10, avg # of iterations = 1.0 - total cpu time spent up to now is 11.7 secs + total cpu time spent up to now is 12.5 secs - total energy = -161.17860133 Ry - estimated scf accuracy < 0.00000116 Ry + total energy = -161.17860158 Ry + estimated scf accuracy < 0.00000262 Ry iteration # 61 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 1.0 + ethr = 9.08E-10, avg # of iterations = 1.0 - total cpu time spent up to now is 11.8 secs + total cpu time spent up to now is 12.6 secs - total energy = -161.17860131 Ry - estimated scf accuracy < 0.00000116 Ry + total energy = -161.17860128 Ry + estimated scf accuracy < 0.00000253 Ry iteration # 62 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 1.0 + ethr = 9.08E-10, avg # of iterations = 5.1 - total cpu time spent up to now is 11.9 secs + total cpu time spent up to now is 12.8 secs - total energy = -161.17860128 Ry - estimated scf accuracy < 0.00000110 Ry + total energy = -161.17860092 Ry + estimated scf accuracy < 0.00000149 Ry iteration # 63 ecut= 120.00 Ry beta= 0.20 Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 1.0 - - total cpu time spent up to now is 12.1 secs - - total energy = -161.17860127 Ry - estimated scf accuracy < 0.00000103 Ry - - iteration # 64 ecut= 120.00 Ry beta= 0.20 - Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 1.0 - - total cpu time spent up to now is 12.2 secs - - total energy = -161.17860050 Ry - estimated scf accuracy < 0.00000099 Ry - - iteration # 65 ecut= 120.00 Ry beta= 0.20 - Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 13.0 - - total cpu time spent up to now is 12.6 secs - - total energy = -161.17859994 Ry - estimated scf accuracy < 0.00000794 Ry - - iteration # 66 ecut= 120.00 Ry beta= 0.20 - Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 11.9 - - total cpu time spent up to now is 12.9 secs - - total energy = -161.17860116 Ry - estimated scf accuracy < 0.00000004 Ry - - iteration # 67 ecut= 120.00 Ry beta= 0.20 - Davidson diagonalization with overlap - ethr = 1.54E-10, avg # of iterations = 4.5 + ethr = 9.08E-10, avg # of iterations = 7.2 total cpu time spent up to now is 13.1 secs - total energy = -161.17860114 Ry - estimated scf accuracy < 0.00000006 Ry - - iteration # 68 ecut= 120.00 Ry beta= 0.20 - Davidson diagonalization with overlap - ethr = 1.54E-10, avg # of iterations = 7.5 - - total cpu time spent up to now is 13.3 secs - - total energy = -161.17860117 Ry - estimated scf accuracy < 0.00000001 Ry - - iteration # 69 ecut= 120.00 Ry beta= 0.20 - Davidson diagonalization with overlap - ethr = 4.29E-11, avg # of iterations = 10.6 - - total cpu time spent up to now is 13.6 secs - - total energy = -161.17860112 Ry - estimated scf accuracy < 0.00000032 Ry - - iteration # 70 ecut= 120.00 Ry beta= 0.20 - Davidson diagonalization with overlap - ethr = 4.29E-11, avg # of iterations = 9.2 - - total cpu time spent up to now is 13.9 secs - End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): - -21.4752 -5.1126 -4.1300 -3.5936 -3.5936 -3.5936 7.2711 7.2711 + -21.4753 -5.1125 -4.1299 -3.5936 -3.5936 -3.5936 7.2711 7.2711 7.2711 10.5867 10.5867 10.5867 k =-0.2500 0.2500-0.2500 ( 5952 PWs) bands (ev): - -21.3727 -6.5202 -4.5754 -3.7164 -3.7164 -2.0402 7.7530 7.7530 - 8.6044 10.1695 10.4099 10.4099 + -21.3728 -6.5202 -4.5753 -3.7164 -3.7164 -2.0402 7.7531 7.7531 + 8.6045 10.1695 10.4100 10.4100 k = 0.5000-0.5000 0.5000 ( 5936 PWs) bands (ev): - -21.2663 -7.3396 -4.9605 -3.8328 -3.8328 -1.0294 8.1533 8.1533 - 9.8970 9.9355 10.3907 10.3907 + -21.2664 -7.3396 -4.9604 -3.8328 -3.8328 -1.0294 8.1534 8.1534 + 9.8970 9.9356 10.3908 10.3908 k = 0.0000 0.5000 0.0000 ( 5942 PWs) bands (ev): - -21.3384 -6.7753 -4.5442 -3.9042 -3.9042 -1.6237 8.2172 8.2172 - 8.7038 8.8106 10.9156 10.9156 + -21.3385 -6.7753 -4.5441 -3.9042 -3.9042 -1.6237 8.2173 8.2173 + 8.7039 8.8106 10.9157 10.9157 k = 0.7500-0.2500 0.7500 ( 5924 PWs) bands (ev): - -21.2317 -7.2127 -5.9579 -4.0162 -2.8306 -1.1766 8.1715 8.9286 - 9.0839 10.1168 10.4785 10.8739 + -21.2318 -7.2127 -5.9579 -4.0163 -2.8306 -1.1766 8.1716 8.9286 + 9.0840 10.1168 10.4786 10.8740 k = 0.5000 0.0000 0.5000 ( 5933 PWs) bands (ev): - -21.2673 -6.8730 -6.1156 -3.8366 -2.3551 -1.8798 8.4597 8.5598 - 9.2243 9.6966 9.8595 11.1881 + -21.2673 -6.8729 -6.1155 -3.8366 -2.3550 -1.8798 8.4598 8.5599 + 9.2244 9.6967 9.8596 11.1882 k = 0.0000-1.0000 0.0000 ( 5914 PWs) bands (ev): - -21.1962 -7.6662 -4.9068 -4.1885 -4.1885 -0.3406 7.1913 9.9742 - 9.9742 10.3627 10.3627 10.5784 + -21.1963 -7.6662 -4.9067 -4.1885 -4.1885 -0.3406 7.1913 9.9743 + 9.9743 10.3628 10.3628 10.5785 k =-0.5000-1.0000 0.0000 ( 5940 PWs) bands (ev): - -21.1958 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8564 - 10.1065 10.1065 10.4642 10.4886 + -21.1959 -6.8412 -6.8412 -4.2158 -1.7252 -1.7252 8.2009 8.8565 + 10.1065 10.1065 10.4643 10.4887 - highest occupied level (ev): 11.1881 + highest occupied level (ev): 11.1882 -! total energy = -161.17860115 Ry - estimated scf accuracy < 7.0E-09 Ry +! total energy = -161.17860113 Ry + estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: - one-electron contribution = -12.49219729 Ry - hartree contribution = 24.01933950 Ry - xc contribution = -45.56472464 Ry + one-electron contribution = -12.49234581 Ry + hartree contribution = 24.01939568 Ry + xc contribution = -45.56463228 Ry ewald contribution = -127.14101872 Ry - convergence has been achieved in 70 iterations + convergence has been achieved in 63 iterations Forces acting on atoms (cartesian axes, Ry/au): + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The non-local contrib. to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The ionic contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000 + atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 + The local contribution to forces + atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The core correction contribution to forces + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 @@ -826,57 +787,57 @@ Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 58.41 - 0.00039706 0.00000000 -0.00000000 58.41 0.00 -0.00 - 0.00000000 0.00039706 0.00000000 0.00 58.41 0.00 - -0.00000000 0.00000000 0.00039706 -0.00 0.00 58.41 + total stress (Ry/bohr**3) (kbar) P= 58.25 + 0.00039600 0.00000000 -0.00000000 58.25 0.00 -0.00 + 0.00000000 0.00039600 -0.00000000 0.00 58.25 -0.00 + 0.00000000 0.00000000 0.00039600 0.00 0.00 58.25 Writing all to output data dir /tmp/ceresoli/ceo2.save/ init_run : 0.23s CPU 0.25s WALL ( 1 calls) - electrons : 13.05s CPU 13.60s WALL ( 1 calls) - forces : 0.03s CPU 0.03s WALL ( 1 calls) - stress : 0.10s CPU 0.10s WALL ( 1 calls) + electrons : 12.20s CPU 12.72s WALL ( 1 calls) + forces : 0.02s CPU 0.02s WALL ( 1 calls) + stress : 0.08s CPU 0.10s WALL ( 1 calls) Called by init_run: - wfcinit : 0.11s CPU 0.13s WALL ( 1 calls) - potinit : 0.01s CPU 0.02s WALL ( 1 calls) + wfcinit : 0.13s CPU 0.14s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) hinit0 : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: - c_bands : 10.36s CPU 10.81s WALL ( 70 calls) - sum_band : 1.68s CPU 1.76s WALL ( 70 calls) - v_of_rho : 0.74s CPU 0.76s WALL ( 71 calls) - mix_rho : 0.24s CPU 0.25s WALL ( 70 calls) + c_bands : 10.01s CPU 10.43s WALL ( 63 calls) + sum_band : 1.63s CPU 1.69s WALL ( 63 calls) + v_of_rho : 0.46s CPU 0.49s WALL ( 64 calls) + mix_rho : 0.10s CPU 0.10s WALL ( 63 calls) Called by c_bands: - init_us_2 : 0.23s CPU 0.24s WALL ( 1144 calls) - init_us_2:cp : 0.23s CPU 0.24s WALL ( 1144 calls) - cegterg : 9.78s CPU 10.20s WALL ( 560 calls) + init_us_2 : 0.19s CPU 0.19s WALL ( 1032 calls) + init_us_2:cp : 0.18s CPU 0.19s WALL ( 1032 calls) + cegterg : 9.63s CPU 10.04s WALL ( 504 calls) Called by *egterg: - cdiaghg : 0.31s CPU 0.33s WALL ( 3265 calls) - h_psi : 8.81s CPU 9.20s WALL ( 3273 calls) - g_psi : 0.04s CPU 0.04s WALL ( 2705 calls) + cdiaghg : 0.22s CPU 0.24s WALL ( 2871 calls) + h_psi : 8.78s CPU 9.15s WALL ( 2879 calls) + g_psi : 0.04s CPU 0.04s WALL ( 2367 calls) Called by h_psi: - h_psi:calbec : 0.17s CPU 0.18s WALL ( 3273 calls) - vloc_psi : 8.46s CPU 8.83s WALL ( 3273 calls) - add_vuspsi : 0.13s CPU 0.13s WALL ( 3273 calls) + h_psi:calbec : 0.13s CPU 0.14s WALL ( 2879 calls) + vloc_psi : 8.52s CPU 8.87s WALL ( 2879 calls) + add_vuspsi : 0.11s CPU 0.12s WALL ( 2879 calls) General routines - calbec : 0.17s CPU 0.18s WALL ( 3313 calls) - fft : 0.22s CPU 0.23s WALL ( 734 calls) - ffts : 0.02s CPU 0.02s WALL ( 70 calls) - fftw : 8.65s CPU 9.03s WALL ( 49952 calls) + calbec : 0.13s CPU 0.14s WALL ( 2919 calls) + fft : 0.21s CPU 0.22s WALL ( 664 calls) + ffts : 0.02s CPU 0.02s WALL ( 63 calls) + fftw : 9.24s CPU 9.61s WALL ( 43908 calls) Parallel routines - PWSCF : 13.50s CPU 14.08s WALL + PWSCF : 12.62s CPU 13.19s WALL - This run was terminated on: 10:44:34 24Jun2022 + This run was terminated on: 11:40:46 29May2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/Hubbard/CeO2-scf-U5.out b/tests/Hubbard/CeO2-scf-U5.out index def5f60..54ad784 100644 --- a/tests/Hubbard/CeO2-scf-U5.out +++ b/tests/Hubbard/CeO2-scf-U5.out @@ -1,5 +1,5 @@ - Program PWSCF v.7.1 starts on 24Jun2022 at 10:49:19 + Program PWSCF v.7.2 starts on 29May2023 at 11:41:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -13,7 +13,7 @@ Parallel version (MPI), running on 4 processors MPI processes distributed on 1 nodes - 6380 MiB available memory on the printing compute node when the environment starts + 28387 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input @@ -185,7 +185,7 @@ Starting wfcs are 32 randomized atomic wfcs - total cpu time spent up to now is 0.3 secs + total cpu time spent up to now is 0.4 secs Self-consistent Calculation @@ -199,16 +199,16 @@ eigenvalues: 0.014 0.014 0.014 0.017 0.017 0.017 0.047 eigenvectors (columns): - -0.000 -0.000 0.000 -0.815 -0.573 -0.093 0.000 - 0.023 0.725 0.315 -0.349 0.466 0.190 0.000 - 0.064 0.313 -0.723 -0.066 0.187 -0.579 -0.000 - 0.996 -0.059 0.063 -0.000 0.000 -0.000 -0.000 - 0.000 0.000 -0.000 0.000 -0.000 -0.000 1.000 - 0.018 0.561 0.244 0.451 -0.601 -0.245 -0.000 - -0.050 -0.242 0.560 -0.085 0.241 -0.748 0.000 + -0.000 0.000 -0.000 0.848 0.529 -0.024 0.000 + 0.264 -0.248 0.703 0.315 -0.497 0.169 0.000 + 0.214 -0.689 -0.324 0.078 -0.151 -0.588 -0.000 + 0.903 0.377 -0.206 0.000 0.000 -0.000 -0.000 + 0.000 -0.000 -0.000 -0.000 0.000 0.000 1.000 + 0.205 -0.192 0.544 -0.407 0.642 -0.218 -0.000 + -0.166 0.534 0.251 0.100 -0.195 -0.760 0.000 occupation matrix ns (before diag.): - 0.017 0.000 0.000 0.000 0.000 0.000 -0.000 - 0.000 0.015 -0.000 0.000 0.000 -0.001 -0.000 + 0.017 -0.000 0.000 0.000 0.000 0.000 -0.000 + -0.000 0.015 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.000 0.015 0.000 -0.000 -0.000 0.001 0.000 0.000 0.000 0.014 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.047 -0.000 0.000 @@ -219,9 +219,9 @@ eigenvalues: 0.967 0.967 0.967 eigenvectors (columns): - 0.501 -0.492 -0.712 - 0.726 -0.209 0.655 - 0.471 0.845 -0.253 + 0.379 -0.394 -0.837 + 0.767 -0.373 0.523 + 0.518 0.840 -0.161 occupation matrix ns (before diag.): 0.967 -0.000 -0.000 -0.000 0.967 -0.000 @@ -231,9 +231,9 @@ eigenvalues: 0.967 0.967 0.967 eigenvectors (columns): - -0.512 -0.463 0.723 - -0.770 -0.125 -0.626 - -0.381 0.877 0.293 + 0.456 -0.401 -0.794 + 0.761 -0.287 0.582 + 0.461 0.870 -0.175 occupation matrix ns (before diag.): 0.967 -0.000 -0.000 -0.000 0.967 -0.000 @@ -250,7 +250,7 @@ Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 1.0 - total cpu time spent up to now is 0.7 secs + total cpu time spent up to now is 0.8 secs total energy = -160.86231849 Ry estimated scf accuracy < 0.63937947 Ry @@ -259,7 +259,7 @@ Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 2.5 - total cpu time spent up to now is 0.9 secs + total cpu time spent up to now is 1.0 secs total energy = -160.94871302 Ry estimated scf accuracy < 0.08425733 Ry @@ -268,7 +268,7 @@ Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 6.9 - total cpu time spent up to now is 1.1 secs + total cpu time spent up to now is 1.2 secs total energy = -160.99598763 Ry estimated scf accuracy < 0.00475247 Ry @@ -277,7 +277,7 @@ Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 11.5 - total cpu time spent up to now is 1.4 secs + total cpu time spent up to now is 1.5 secs total energy = -161.01676300 Ry estimated scf accuracy < 0.01576106 Ry @@ -286,7 +286,7 @@ Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 7.9 - total cpu time spent up to now is 1.6 secs + total cpu time spent up to now is 1.8 secs total energy = -161.04708556 Ry estimated scf accuracy < 0.05975677 Ry @@ -297,7 +297,7 @@ c_bands: 1 eigenvalues not converged ethr = 1.98E-05, avg # of iterations = 14.4 - total cpu time spent up to now is 1.9 secs + total cpu time spent up to now is 2.2 secs total energy = -160.93873448 Ry estimated scf accuracy < 0.56478126 Ry @@ -307,7 +307,7 @@ c_bands: 1 eigenvalues not converged ethr = 1.98E-05, avg # of iterations = 14.9 - total cpu time spent up to now is 2.3 secs + total cpu time spent up to now is 2.6 secs total energy = -161.01254221 Ry estimated scf accuracy < 0.00353128 Ry @@ -316,7 +316,7 @@ Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 7.0 - total cpu time spent up to now is 2.5 secs + total cpu time spent up to now is 2.9 secs total energy = -161.01517473 Ry estimated scf accuracy < 0.01451962 Ry @@ -325,7 +325,7 @@ Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 1.0 - total cpu time spent up to now is 2.7 secs + total cpu time spent up to now is 3.0 secs total energy = -161.01282615 Ry estimated scf accuracy < 0.01346281 Ry @@ -334,7 +334,7 @@ Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 3.9 - total cpu time spent up to now is 2.8 secs + total cpu time spent up to now is 3.2 secs total energy = -161.01125018 Ry estimated scf accuracy < 0.00529505 Ry @@ -343,7 +343,7 @@ Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 7.8 - total cpu time spent up to now is 3.1 secs + total cpu time spent up to now is 3.5 secs total energy = -161.01430762 Ry estimated scf accuracy < 0.00205034 Ry @@ -352,7 +352,7 @@ Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 5.1 - total cpu time spent up to now is 3.2 secs + total cpu time spent up to now is 3.6 secs total energy = -161.01455968 Ry estimated scf accuracy < 0.00545665 Ry @@ -361,7 +361,7 @@ Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 1.0 - total cpu time spent up to now is 3.3 secs + total cpu time spent up to now is 3.8 secs total energy = -161.01158502 Ry estimated scf accuracy < 0.00527787 Ry @@ -370,7 +370,7 @@ Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 7.4 - total cpu time spent up to now is 3.6 secs + total cpu time spent up to now is 4.1 secs total energy = -161.01374551 Ry estimated scf accuracy < 0.00223688 Ry @@ -379,7 +379,7 @@ Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 1.0 - total cpu time spent up to now is 3.7 secs + total cpu time spent up to now is 4.2 secs total energy = -161.01317607 Ry estimated scf accuracy < 0.00214538 Ry @@ -388,7 +388,7 @@ Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 2.2 - total cpu time spent up to now is 3.9 secs + total cpu time spent up to now is 4.4 secs total energy = -161.01311788 Ry estimated scf accuracy < 0.00070809 Ry @@ -397,7 +397,7 @@ Davidson diagonalization with overlap ethr = 2.95E-06, avg # of iterations = 5.6 - total cpu time spent up to now is 4.0 secs + total cpu time spent up to now is 4.6 secs total energy = -161.01335414 Ry estimated scf accuracy < 0.00000635 Ry @@ -407,7 +407,7 @@ c_bands: 1 eigenvalues not converged ethr = 2.65E-08, avg # of iterations = 15.4 - total cpu time spent up to now is 4.4 secs + total cpu time spent up to now is 5.0 secs total energy = -161.01342746 Ry estimated scf accuracy < 0.00018568 Ry @@ -416,7 +416,7 @@ Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 5.6 - total cpu time spent up to now is 4.6 secs + total cpu time spent up to now is 5.2 secs total energy = -161.01343442 Ry estimated scf accuracy < 0.00011206 Ry @@ -425,7 +425,7 @@ Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 1.0 - total cpu time spent up to now is 4.8 secs + total cpu time spent up to now is 5.4 secs total energy = -161.01339824 Ry estimated scf accuracy < 0.00012849 Ry @@ -434,7 +434,7 @@ Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 10.4 - total cpu time spent up to now is 5.0 secs + total cpu time spent up to now is 5.7 secs total energy = -161.01341517 Ry estimated scf accuracy < 0.00000077 Ry @@ -443,7 +443,7 @@ Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 11.1 - total cpu time spent up to now is 5.4 secs + total cpu time spent up to now is 6.1 secs total energy = -161.01341660 Ry estimated scf accuracy < 0.00001044 Ry @@ -452,7 +452,7 @@ Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 5.1 - total cpu time spent up to now is 5.6 secs + total cpu time spent up to now is 6.3 secs total energy = -161.01341442 Ry estimated scf accuracy < 0.00000476 Ry @@ -461,7 +461,7 @@ Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 10.2 - total cpu time spent up to now is 5.8 secs + total cpu time spent up to now is 6.6 secs total energy = -161.01341770 Ry estimated scf accuracy < 0.00000352 Ry @@ -470,7 +470,7 @@ Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 4.2 - total cpu time spent up to now is 6.0 secs + total cpu time spent up to now is 6.8 secs total energy = -161.01341637 Ry estimated scf accuracy < 0.00000567 Ry @@ -479,7 +479,7 @@ Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 3.1 - total cpu time spent up to now is 6.2 secs + total cpu time spent up to now is 7.0 secs total energy = -161.01341645 Ry estimated scf accuracy < 0.00000221 Ry @@ -488,7 +488,7 @@ Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.1 - total cpu time spent up to now is 6.3 secs + total cpu time spent up to now is 7.2 secs total energy = -161.01341621 Ry estimated scf accuracy < 0.00000173 Ry @@ -497,7 +497,7 @@ Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 5.9 - total cpu time spent up to now is 6.5 secs + total cpu time spent up to now is 7.4 secs total energy = -161.01341635 Ry estimated scf accuracy < 0.00000038 Ry @@ -506,7 +506,7 @@ Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 4.5 - total cpu time spent up to now is 6.7 secs + total cpu time spent up to now is 7.5 secs total energy = -161.01341642 Ry estimated scf accuracy < 0.00000009 Ry @@ -515,7 +515,7 @@ Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 4.9 - total cpu time spent up to now is 6.8 secs + total cpu time spent up to now is 7.7 secs total energy = -161.01341647 Ry estimated scf accuracy < 0.00000001 Ry @@ -524,7 +524,7 @@ Davidson diagonalization with overlap ethr = 6.11E-11, avg # of iterations = 8.0 - total cpu time spent up to now is 7.1 secs + total cpu time spent up to now is 8.0 secs total energy = -161.01341643 Ry estimated scf accuracy < 0.00000017 Ry @@ -533,7 +533,7 @@ Davidson diagonalization with overlap ethr = 6.11E-11, avg # of iterations = 7.1 - total cpu time spent up to now is 7.4 secs + total cpu time spent up to now is 8.3 secs End of self-consistent calculation @@ -543,29 +543,29 @@ eigenvalues: 0.032 0.032 0.032 0.052 0.052 0.052 0.161 eigenvectors (columns): - 0.000 -0.000 0.000 0.146 0.967 0.211 0.000 - -0.496 0.170 -0.592 0.575 -0.042 -0.206 0.000 - -0.440 -0.630 0.188 0.190 -0.151 0.562 -0.000 - -0.545 0.566 0.619 0.000 0.000 0.000 -0.000 - -0.000 -0.000 -0.000 -0.000 -0.000 0.000 1.000 - -0.384 0.132 -0.458 -0.743 0.054 0.265 -0.000 - 0.341 0.488 -0.146 0.245 -0.195 0.726 0.000 + -0.000 0.000 -0.000 -0.965 0.260 -0.036 0.000 + 0.297 -0.501 -0.535 -0.156 -0.545 0.231 0.000 + 0.729 0.256 0.165 -0.040 -0.229 -0.567 -0.000 + 0.087 -0.703 0.706 -0.000 -0.000 -0.000 -0.000 + 0.000 -0.000 0.000 0.000 0.000 0.000 1.000 + 0.230 -0.388 -0.414 0.201 0.704 -0.299 -0.000 + -0.565 -0.198 -0.128 -0.052 -0.295 -0.731 0.000 occupation matrix ns (before diag.): - 0.052 -0.000 0.000 0.000 0.000 0.000 0.000 + 0.052 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.039 -0.000 0.000 0.000 -0.009 -0.000 0.000 -0.000 0.039 0.000 -0.000 -0.000 0.009 0.000 0.000 0.000 0.032 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.161 -0.000 0.000 0.000 -0.009 -0.000 -0.000 -0.000 0.044 0.000 - 0.000 -0.000 0.009 0.000 0.000 0.000 0.044 + -0.000 -0.000 0.009 0.000 0.000 0.000 0.044 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] = 5.50703 eigenvalues: 0.918 0.918 0.918 eigenvectors (columns): - 0.358 -0.386 0.850 - 0.695 -0.498 -0.519 - 0.624 0.776 0.090 + 0.410 0.620 -0.669 + 0.558 0.409 0.722 + 0.721 -0.670 -0.178 occupation matrix ns (before diag.): 0.918 -0.000 -0.000 -0.000 0.918 -0.000 @@ -575,9 +575,9 @@ eigenvalues: 0.918 0.918 0.918 eigenvectors (columns): - 0.437 0.590 -0.679 - 0.599 0.372 0.709 - 0.671 -0.717 -0.190 + 0.371 0.568 -0.735 + 0.606 0.451 0.655 + 0.703 -0.688 -0.177 occupation matrix ns (before diag.): 0.918 -0.000 -0.000 -0.000 0.918 -0.000 @@ -641,9 +641,33 @@ Forces acting on atoms (cartesian axes, Ry/au): + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 + atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 + The ionic contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000 + atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 + The local contribution to forces + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The core correction contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 - atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 + atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 @@ -651,64 +675,65 @@ Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 100.12 - 0.00068060 0.00000000 -0.00000000 100.12 0.00 -0.00 - 0.00000000 0.00068060 -0.00000000 0.00 100.12 -0.00 - -0.00000000 -0.00000000 0.00068060 -0.00 -0.00 100.12 + 0.00068059 0.00000000 -0.00000000 100.12 0.00 -0.00 + 0.00000000 0.00068059 -0.00000000 0.00 100.12 -0.00 + -0.00000000 0.00000000 0.00068059 -0.00 0.00 100.12 Writing all to output data dir /tmp/ceresoli/ceo2.save/ - init_run : 0.24s CPU 0.26s WALL ( 1 calls) - electrons : 6.72s CPU 7.02s WALL ( 1 calls) + init_run : 0.27s CPU 0.27s WALL ( 1 calls) + electrons : 7.64s CPU 7.93s WALL ( 1 calls) forces : 0.03s CPU 0.03s WALL ( 1 calls) stress : 0.17s CPU 0.17s WALL ( 1 calls) Called by init_run: - wfcinit : 0.12s CPU 0.14s WALL ( 1 calls) - potinit : 0.01s CPU 0.02s WALL ( 1 calls) + wfcinit : 0.16s CPU 0.16s WALL ( 1 calls) + potinit : 0.02s CPU 0.02s WALL ( 1 calls) hinit0 : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: - c_bands : 5.44s CPU 5.69s WALL ( 33 calls) - sum_band : 0.83s CPU 0.86s WALL ( 33 calls) - v_of_rho : 0.33s CPU 0.36s WALL ( 34 calls) - mix_rho : 0.10s CPU 0.10s WALL ( 33 calls) + c_bands : 6.40s CPU 6.65s WALL ( 33 calls) + sum_band : 0.93s CPU 0.95s WALL ( 33 calls) + v_of_rho : 0.26s CPU 0.27s WALL ( 34 calls) + mix_rho : 0.05s CPU 0.06s WALL ( 33 calls) Called by c_bands: - init_us_2 : 0.12s CPU 0.12s WALL ( 576 calls) - init_us_2:cp : 0.12s CPU 0.12s WALL ( 576 calls) - cegterg : 5.15s CPU 5.39s WALL ( 264 calls) + init_us_2 : 0.11s CPU 0.11s WALL ( 576 calls) + init_us_2:cp : 0.11s CPU 0.11s WALL ( 576 calls) + cegterg : 6.19s CPU 6.43s WALL ( 264 calls) Called by *egterg: - cdiaghg : 0.18s CPU 0.19s WALL ( 1889 calls) - h_psi : 4.68s CPU 4.89s WALL ( 1897 calls) - g_psi : 0.02s CPU 0.02s WALL ( 1625 calls) + cdiaghg : 0.16s CPU 0.16s WALL ( 1889 calls) + h_psi : 5.66s CPU 5.88s WALL ( 1897 calls) + g_psi : 0.03s CPU 0.03s WALL ( 1625 calls) Called by h_psi: h_psi:calbec : 0.09s CPU 0.09s WALL ( 1897 calls) - vloc_psi : 4.34s CPU 4.53s WALL ( 1897 calls) - add_vuspsi : 0.07s CPU 0.07s WALL ( 1897 calls) - vhpsi : 0.16s CPU 0.16s WALL ( 1897 calls) + vloc_psi : 5.35s CPU 5.57s WALL ( 1897 calls) + add_vuspsi : 0.07s CPU 0.08s WALL ( 1897 calls) + vhpsi : 0.13s CPU 0.13s WALL ( 1897 calls) General routines - calbec : 0.18s CPU 0.19s WALL ( 4210 calls) - fft : 0.10s CPU 0.11s WALL ( 364 calls) + calbec : 0.17s CPU 0.18s WALL ( 4210 calls) + fft : 0.12s CPU 0.13s WALL ( 364 calls) ffts : 0.01s CPU 0.01s WALL ( 33 calls) - fftw : 4.37s CPU 4.55s WALL ( 25992 calls) + fftw : 5.70s CPU 5.92s WALL ( 25992 calls) davcio : 0.00s CPU 0.00s WALL ( 8 calls) Parallel routines Hubbard U routines - new_ns : 0.05s CPU 0.05s WALL ( 33 calls) - vhpsi : 0.16s CPU 0.16s WALL ( 1897 calls) + new_ns : 0.03s CPU 0.03s WALL ( 33 calls) + vhpsi : 0.13s CPU 0.13s WALL ( 1897 calls) force_hub : 0.01s CPU 0.01s WALL ( 1 calls) - stres_hub : 0.07s CPU 0.07s WALL ( 1 calls) + 0.00s GPU ( 1 calls) + stres_hub : 0.06s CPU 0.06s WALL ( 1 calls) - PWSCF : 7.25s CPU 7.58s WALL + PWSCF : 8.20s CPU 8.50s WALL - This run was terminated on: 10:49:27 24Jun2022 + This run was terminated on: 11:42: 2 29May2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/Hubbard/RESULTS.txt b/tests/Hubbard/RESULTS.txt index f7c364a..2ecee5d 100644 --- a/tests/Hubbard/RESULTS.txt +++ b/tests/Hubbard/RESULTS.txt @@ -1,8 +1,8 @@ -CeO2-scf-U0.out:! total energy = -161.17860115 Ry +CeO2-scf-U0.out:! total energy = -161.17860113 Ry CeO2-scf-U5.out:! total energy = -161.01341645 Ry -CeO2-nmr-U0.out: Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) Total sigma: -1581.93 -CeO2-nmr-U0.out: Atom 2 O pos: ( 0.250000 0.250000 0.250000) Total sigma: -944.72 -CeO2-nmr-U0.out: Atom 3 O pos: ( 0.750000 0.750000 0.750000) Total sigma: -944.72 +CeO2-nmr-U0.out: Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) Total sigma: -1590.51 +CeO2-nmr-U0.out: Atom 2 O pos: ( 0.250000 0.250000 0.250000) Total sigma: -952.15 +CeO2-nmr-U0.out: Atom 3 O pos: ( 0.750000 0.750000 0.750000) Total sigma: -952.15 CeO2-nmr-U5.out: Atom 1 Ce pos: ( 0.000000 0.000000 0.000000) Total sigma: 484.92 CeO2-nmr-U5.out: Atom 2 O pos: ( 0.250000 0.250000 0.250000) Total sigma: -674.31 CeO2-nmr-U5.out: Atom 3 O pos: ( 0.750000 0.750000 0.750000) Total sigma: -674.31 diff --git a/tests/Hubbard/run_tests.sh b/tests/Hubbard/run_tests.sh index da4589a..ca24a11 100755 --- a/tests/Hubbard/run_tests.sh +++ b/tests/Hubbard/run_tests.sh @@ -1,6 +1,6 @@ #!/bin/bash -pw=$HOME/Codes/qe-7.1/bin/pw.x +pw=$HOME/Codes/qe-7.2/bin/pw.x gipaw=../../bin/gipaw.x set -x