diff --git a/tests/EPR/7.2/GTENSOR.txt b/tests/EPR/7.2/GTENSOR.txt new file mode 100644 index 0000000..78795ef --- /dev/null +++ b/tests/EPR/7.2/GTENSOR.txt @@ -0,0 +1,24 @@ +Delta g-tensors from GIPAW output: +(SOO a la Paratec): + 240.91 -0.01 -0.04 + -0.03 4327.20 -0.03 + -0.04 -0.06 98138.07 + +(SOO as in Eq.(7)): + 247.18 -0.01 -0.04 + -0.03 4394.44 -0.03 + -0.04 -0.06 99220.49 + +using g_e = 2.00231930436182 + +Diagonal + principal components (cartesian): +(SOO a la Paratec): + 2.002560 => [1. 0.000005 0. ] + 2.006647 => [-0.000005 1. 0. ] + 2.100457 => [-0. -0. 1.] + +(SOO as in Eq.(7)): + 2.002566 => [1. 0.000005 0. ] + 2.006714 => [-0.000005 1. 0. ] + 2.101540 => [-0. -0. 1.] + diff --git a/tests/EPR/7.2/HYPERFINE.txt b/tests/EPR/7.2/HYPERFINE.txt new file mode 100644 index 0000000..3f40633 --- /dev/null +++ b/tests/EPR/7.2/HYPERFINE.txt @@ -0,0 +1,19 @@ + ----- spin-densities in bohrradius^-3 ----- + bare GIPAW core-relax total + Cl 1 -0.000281 0.000188 0.000076 -0.000017 + Cl 2 -0.000281 0.000186 0.000076 -0.000019 + Cl 3 -0.000281 0.000186 0.000076 -0.000019 + Cl 4 -0.000281 0.000187 0.000076 -0.000018 + Cl 5 -0.000283 -0.000369 0.000115 -0.000537 + Cl 6 -0.000283 -0.000151 0.000158 -0.000275 + Cl 7 -0.000283 -0.000243 0.000113 -0.000413 + K 8 -0.000283 0.000013 0.000013 -0.000256 + K 9 -0.000283 0.000013 0.000013 -0.000256 + K 10 -0.000283 -0.000945 0.000690 -0.000538 + K 11 -0.000283 -0.000944 0.000690 -0.000537 + K 12 -0.000281 0.017289 -0.008304 0.008705 + K 13 -0.000281 0.017290 -0.008304 0.008706 + K 14 -0.000281 0.017290 -0.008304 0.008706 + K 15 -0.000281 0.017290 -0.008304 0.008706 + O 16 0.002686 0.106764 -0.083792 0.025658 + O 17 0.002686 0.106763 -0.083792 0.025657 diff --git a/tests/EPR/7.2/KCl_O2-gtensor.in b/tests/EPR/7.2/KCl_O2-gtensor.in new file mode 100644 index 0000000..d055c1f --- /dev/null +++ b/tests/EPR/7.2/KCl_O2-gtensor.in @@ -0,0 +1,10 @@ +&inputgipaw + job = 'g_tensor' + prefix = 'superox' + tmp_dir = '/tmp/ceresoli/' + restart_mode = 'from_scratch' + verbosity = 'high' + diagonalization = 'cg' + q_gipaw = 0.01 + spline_ps = .true. +/ diff --git a/tests/EPR/7.2/KCl_O2-gtensor.out_4cpu b/tests/EPR/7.2/KCl_O2-gtensor.out_4cpu new file mode 100644 index 0000000..1e1ecb1 --- /dev/null +++ b/tests/EPR/7.2/KCl_O2-gtensor.out_4cpu @@ -0,0 +1,565 @@ + + Program GIPAW v.7.2 starts on 29May2023 at 12: 0:51 + + 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 + 28318 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 = 'g_tensor' + prefix = 'superox' + tmp_dir = '/tmp/ceresoli/' + restart_mode = 'from_scratch' + verbosity = 'high' + diagonalization = 'cg' + q_gipaw = 0.01 + spline_ps = .true. +/ + + + Reading xml data from directory: + + /tmp/ceresoli/superox.save/ + WARNING: atomic wfc # 1 for atom typeK has zero norm + WARNING: atomic wfc # 3 for atom typeK has zero norm + WARNING: atomic wfc # 5 for atom typeK 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 806 806 201 30272 30272 3778 + Max 807 807 202 30274 30274 3781 + Sum 3225 3225 805 121093 121093 15117 + + 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= K l=2 rc= 3.7000 rs= 2.4667 + atom= K l=1 rc= 3.7000 rs= 2.4667 + atom= K l=1 rc= 3.7000 rs= 2.4667 + atom= K l=0 rc= 3.5000 rs= 2.3333 + atom= K l=0 rc= 3.5000 rs= 2.3333 + projs nearly linearly dependent: l=0 n1,n2= 1, 2 s= 0.99904076 + + atom= Cl l=0 rc= 1.3400 rs= 0.8933 + atom= Cl l=0 rc= 1.3400 rs= 0.8933 + atom= Cl l=1 rc= 1.3400 rs= 0.8933 + atom= Cl l=1 rc= 1.3400 rs= 0.8933 + atom= Cl l=2 rc= 1.4000 rs= 0.9333 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= -0.99868369 + + 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 + K 1 1 0.42E+00 0.10E+00 0.12E+01 0.12E+02 0.85E+01 + K 2 2 0.11E+02 0.31E+00 0.66E+01 0.38E+03 0.12E+02 + K 3 2 0.81E+01 0.12E+00 0.49E+01 0.29E+03 0.97E+01 + K 3 3 0.61E+01 -0.39E-01 0.35E+01 0.22E+03 0.79E+01 + K 4 4 0.84E+03 0.20E+00 0.55E+01 0.32E+05 0.11E+02 + K 5 4 0.84E+03 0.19E+00 0.55E+01 0.32E+05 0.11E+02 + K 5 5 0.83E+03 0.17E+00 0.54E+01 0.32E+05 0.11E+02 + Cl 1 1 0.38E+04 0.61E+00 0.24E+02 0.13E+06 0.21E+02 + Cl 2 1 -0.35E+04 -0.36E+00 -0.22E+02 -0.12E+06 -0.18E+02 + Cl 2 2 0.32E+04 -0.11E-01 0.20E+02 0.11E+06 0.15E+02 + Cl 3 3 0.43E+02 0.58E+00 0.19E+02 0.14E+04 0.19E+02 + Cl 4 3 -0.43E+02 -0.54E+00 -0.19E+02 -0.14E+04 -0.19E+02 + Cl 4 4 0.42E+02 0.51E+00 0.19E+02 0.14E+04 0.18E+02 + Cl 5 5 0.49E+00 0.35E-01 0.54E+00 0.21E+02 0.11E+01 + 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 + ------------------------------------------------------------ + + + smearing ngauss= 0 degauss= 0.0100 Ry + alpha_pv= 24.6436 eV + + Number of occupied bands for each k-point: + k-point: 1 nbnd_occ= 35 + k-point: 2 nbnd_occ= 35 + + + q-space interpolation up to 48.00 Rydberg + + GIPAW job: g_tensor + + Largest allocated arrays est. size (Mb) dimensions + KS wavefunctions at k 2.42 Mb ( 3779, 42) + KS wavefunctions at k+q 2.42 Mb ( 3779, 42) + First-order wavefunctions 24.22 Mb ( 3779, 42, 10) + Charge/spin density 1.42 Mb ( 93312, 2) + Induced current 12.81 Mb ( 93312, 3,3,2) + Induced magnetic field 12.81 Mb ( 93312, 3,3,2) + NL pseudopotentials 5.42 Mb ( 3779, 94) + GIPAW NL terms 12.17 Mb ( 3779, 211) + + + (RHO,ZETA) => (RHO_UP,RHO_DOWN) + + select_spin: s_maj=1 s_min=2 rho_diff= 1.000000 + + + (RHO_UP,RHO_DOWN) => (RHO,ZETA) + + Computing the magnetic susceptibility isolve=1 ethr= 0.1000E-13 + Starting from scratch + k-point # 1 of 2 pool # 1 cpu time: 0.5 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 34.9 + eigenvalues at k: + -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 + -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 + -2.3922 -2.3450 -2.3353 -2.0479 -2.0438 -2.0362 -2.0256 -1.9995 + -1.9886 -1.9702 -1.9667 -1.9577 -1.9487 -1.9451 -1.7809 -1.7597 + -1.7584 -0.7667 0.3091 3.2231 4.8325 4.8395 4.9879 5.5551 + 5.6900 5.8517 + eigenvalues at k+q: + -23.2647 -14.8543 -13.7817 -13.7064 -13.6603 -13.6428 -13.6420 -13.6198 + -13.6049 -5.9791 -5.5549 -4.5568 -2.7360 -2.6486 -2.6222 -2.6096 + -2.3913 -2.3442 -2.3347 -2.0469 -2.0427 -2.0352 -2.0248 -1.9986 + -1.9879 -1.9695 -1.9659 -1.9572 -1.9482 -1.9447 -1.7801 -1.7590 + -1.7577 -0.7698 0.3041 3.2232 4.8326 4.8395 4.9879 5.5448 + 5.5551 5.6902 + cgsolve_all iterations 32 anorm= 0.67E-07 + cgsolve_all iterations 33 anorm= 0.62E-07 + cgsolve_all iterations 32 anorm= 0.60E-07 + compute_u_kq: q = ( 0.0272, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 50.7 + eigenvalues at k: + -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 + -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 + -2.3922 -2.3450 -2.3353 -2.0479 -2.0438 -2.0362 -2.0256 -1.9995 + -1.9886 -1.9702 -1.9667 -1.9577 -1.9487 -1.9451 -1.7809 -1.7597 + -1.7584 -0.7667 0.3091 3.2231 4.8325 4.8395 4.9879 5.5551 + 5.6900 5.8517 + eigenvalues at k+q: + -23.2647 -14.8543 -13.7816 -13.7063 -13.6603 -13.6428 -13.6421 -13.6197 + -13.6049 -5.9791 -5.5548 -4.5568 -2.7353 -2.6482 -2.6217 -2.6089 + -2.3915 -2.3439 -2.3344 -2.0471 -2.0427 -2.0352 -2.0246 -1.9991 + -1.9880 -1.9697 -1.9660 -1.9582 -1.9483 -1.9449 -1.7805 -1.7604 + -1.7579 -0.7696 0.3042 3.2260 4.8341 4.8417 4.9896 5.5441 + 5.5561 5.6879 + cgsolve_all iterations 32 anorm= 0.70E-07 + cgsolve_all iterations 34 anorm= 0.69E-07 + cgsolve_all iterations 39 anorm= 0.67E-07 + compute_u_kq: q = ( -0.0272, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 50.8 + eigenvalues at k: + -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 + -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 + -2.3922 -2.3450 -2.3353 -2.0479 -2.0438 -2.0362 -2.0256 -1.9995 + -1.9886 -1.9702 -1.9667 -1.9577 -1.9487 -1.9451 -1.7809 -1.7597 + -1.7584 -0.7667 0.3091 3.2231 4.8325 4.8395 4.9879 5.5551 + 5.6900 5.8517 + eigenvalues at k+q: + -23.2647 -14.8543 -13.7816 -13.7063 -13.6603 -13.6428 -13.6421 -13.6197 + -13.6049 -5.9791 -5.5548 -4.5568 -2.7353 -2.6482 -2.6217 -2.6089 + -2.3915 -2.3439 -2.3344 -2.0471 -2.0427 -2.0352 -2.0246 -1.9991 + -1.9880 -1.9697 -1.9660 -1.9582 -1.9483 -1.9449 -1.7805 -1.7604 + -1.7579 -0.7696 0.3042 3.2260 4.8341 4.8417 4.9896 5.5441 + 5.5561 5.6879 + cgsolve_all iterations 32 anorm= 0.70E-07 + cgsolve_all iterations 34 anorm= 0.69E-07 + cgsolve_all iterations 39 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0272, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 52.5 + eigenvalues at k: + -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 + -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 + -2.3922 -2.3450 -2.3353 -2.0479 -2.0438 -2.0362 -2.0256 -1.9995 + -1.9886 -1.9702 -1.9667 -1.9577 -1.9487 -1.9451 -1.7809 -1.7597 + -1.7584 -0.7667 0.3091 3.2231 4.8325 4.8395 4.9879 5.5551 + 5.6900 5.8517 + eigenvalues at k+q: + -23.2647 -14.8543 -13.7816 -13.7064 -13.6603 -13.6429 -13.6420 -13.6198 + -13.6049 -5.9791 -5.5548 -4.5567 -2.7352 -2.6479 -2.6215 -2.6093 + -2.3910 -2.3445 -2.3344 -2.0470 -2.0427 -2.0354 -2.0248 -1.9986 + -1.9879 -1.9699 -1.9666 -1.9571 -1.9487 -1.9450 -1.7804 -1.7593 + -1.7592 -0.7697 0.3043 3.2260 4.8347 4.8406 4.9898 5.5419 + 5.5548 5.6891 + cgsolve_all iterations 32 anorm= 0.69E-07 + cgsolve_all iterations 35 anorm= 0.71E-07 + cgsolve_all iterations 44 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, -0.0272, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 52.5 + eigenvalues at k: + -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 + -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 + -2.3922 -2.3450 -2.3353 -2.0479 -2.0438 -2.0362 -2.0256 -1.9995 + -1.9886 -1.9702 -1.9667 -1.9577 -1.9487 -1.9451 -1.7809 -1.7597 + -1.7584 -0.7667 0.3091 3.2231 4.8325 4.8395 4.9879 5.5551 + 5.6900 5.8517 + eigenvalues at k+q: + -23.2647 -14.8543 -13.7816 -13.7064 -13.6603 -13.6429 -13.6420 -13.6198 + -13.6049 -5.9791 -5.5548 -4.5567 -2.7352 -2.6479 -2.6215 -2.6093 + -2.3910 -2.3445 -2.3344 -2.0470 -2.0427 -2.0354 -2.0248 -1.9986 + -1.9879 -1.9699 -1.9666 -1.9571 -1.9487 -1.9450 -1.7804 -1.7593 + -1.7592 -0.7697 0.3043 3.2260 4.8347 4.8406 4.9898 5.5419 + 5.5548 5.6891 + cgsolve_all iterations 32 anorm= 0.69E-07 + cgsolve_all iterations 35 anorm= 0.71E-07 + cgsolve_all iterations 44 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0272) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 51.7 + eigenvalues at k: + -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 + -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 + -2.3922 -2.3450 -2.3353 -2.0479 -2.0438 -2.0362 -2.0256 -1.9995 + -1.9886 -1.9702 -1.9667 -1.9577 -1.9487 -1.9451 -1.7809 -1.7597 + -1.7584 -0.7667 0.3091 3.2231 4.8325 4.8395 4.9879 5.5551 + 5.6900 5.8517 + eigenvalues at k+q: + -23.2647 -14.8543 -13.7816 -13.7064 -13.6603 -13.6429 -13.6420 -13.6198 + -13.6049 -5.9791 -5.5548 -4.5568 -2.7352 -2.6479 -2.6218 -2.6089 + -2.3911 -2.3440 -2.3348 -2.0469 -2.0431 -2.0352 -2.0252 -1.9984 + -1.9884 -1.9697 -1.9661 -1.9573 -1.9483 -1.9450 -1.7814 -1.7594 + -1.7579 -0.7697 0.3042 3.2258 4.8343 4.8408 4.9893 5.5335 + 5.5616 5.6914 + cgsolve_all iterations 40 anorm= 0.77E-07 + cgsolve_all iterations 45 anorm= 0.73E-07 + cgsolve_all iterations 35 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0272) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 51.3 + eigenvalues at k: + -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 + -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 + -2.3922 -2.3450 -2.3353 -2.0479 -2.0438 -2.0362 -2.0256 -1.9995 + -1.9886 -1.9702 -1.9667 -1.9577 -1.9487 -1.9451 -1.7809 -1.7597 + -1.7584 -0.7667 0.3091 3.2231 4.8325 4.8395 4.9879 5.5551 + 5.6900 5.8517 + eigenvalues at k+q: + -23.2647 -14.8543 -13.7816 -13.7064 -13.6603 -13.6429 -13.6420 -13.6198 + -13.6049 -5.9791 -5.5548 -4.5568 -2.7352 -2.6479 -2.6218 -2.6089 + -2.3911 -2.3440 -2.3348 -2.0469 -2.0431 -2.0352 -2.0252 -1.9984 + -1.9884 -1.9697 -1.9661 -1.9573 -1.9483 -1.9450 -1.7814 -1.7594 + -1.7579 -0.7697 0.3042 3.2258 4.8343 4.8408 4.9893 5.5335 + 5.5616 5.6914 + cgsolve_all iterations 40 anorm= 0.77E-07 + cgsolve_all iterations 45 anorm= 0.73E-07 + cgsolve_all iterations 35 anorm= 0.73E-07 + + k-point # 2 of 2 pool # 1 cpu time: 81.2 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 26.5 + eigenvalues at k: + -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 + -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 + -2.3873 -2.3428 -2.3350 -2.0483 -2.0440 -2.0363 -2.0259 -1.9997 + -1.9888 -1.9702 -1.9670 -1.9579 -1.9489 -1.9456 -1.7809 -1.7583 + -1.7582 0.6473 1.0325 3.2390 4.8387 4.8473 4.9953 5.5759 + 5.6957 5.8596 + eigenvalues at k+q: + -22.6009 -13.9620 -13.7821 -13.7067 -13.6606 -13.6431 -13.6422 -13.6200 + -13.6053 -5.6046 -4.2798 -4.0746 -2.7360 -2.6482 -2.6093 -2.6071 + -2.3865 -2.3421 -2.3344 -2.0472 -2.0428 -2.0353 -2.0250 -1.9989 + -1.9881 -1.9695 -1.9661 -1.9574 -1.9484 -1.9451 -1.7801 -1.7576 + -1.7576 0.6434 1.0280 3.2391 4.8387 4.8474 4.9953 5.5758 + 5.6959 5.7659 + cgsolve_all iterations 28 anorm= 0.63E-07 + cgsolve_all iterations 34 anorm= 0.61E-07 + cgsolve_all iterations 32 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0272, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 44.9 + eigenvalues at k: + -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 + -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 + -2.3873 -2.3428 -2.3350 -2.0483 -2.0440 -2.0363 -2.0259 -1.9997 + -1.9888 -1.9702 -1.9670 -1.9579 -1.9489 -1.9456 -1.7809 -1.7583 + -1.7582 0.6473 1.0325 3.2390 4.8387 4.8473 4.9953 5.5759 + 5.6957 5.8596 + eigenvalues at k+q: + -22.6009 -13.9620 -13.7820 -13.7067 -13.6606 -13.6431 -13.6423 -13.6200 + -13.6053 -5.6046 -4.2798 -4.0745 -2.7353 -2.6478 -2.6088 -2.6064 + -2.3866 -2.3418 -2.3342 -2.0475 -2.0428 -2.0353 -2.0248 -1.9993 + -1.9882 -1.9697 -1.9663 -1.9583 -1.9485 -1.9453 -1.7804 -1.7590 + -1.7578 0.6436 1.0282 3.2419 4.8403 4.8495 4.9969 5.5768 + 5.6936 5.7651 + cgsolve_all iterations 31 anorm= 0.76E-07 + cgsolve_all iterations 34 anorm= 0.69E-07 + cgsolve_all iterations 36 anorm= 0.69E-07 + compute_u_kq: q = ( -0.0272, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 44.6 + eigenvalues at k: + -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 + -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 + -2.3873 -2.3428 -2.3350 -2.0483 -2.0440 -2.0363 -2.0259 -1.9997 + -1.9888 -1.9702 -1.9670 -1.9579 -1.9489 -1.9456 -1.7809 -1.7583 + -1.7582 0.6473 1.0325 3.2390 4.8387 4.8473 4.9953 5.5759 + 5.6957 5.8596 + eigenvalues at k+q: + -22.6009 -13.9620 -13.7820 -13.7067 -13.6606 -13.6431 -13.6423 -13.6200 + -13.6053 -5.6046 -4.2798 -4.0745 -2.7353 -2.6478 -2.6088 -2.6064 + -2.3866 -2.3418 -2.3342 -2.0475 -2.0428 -2.0353 -2.0248 -1.9993 + -1.9882 -1.9697 -1.9663 -1.9583 -1.9485 -1.9453 -1.7804 -1.7590 + -1.7578 0.6436 1.0282 3.2419 4.8403 4.8495 4.9969 5.5768 + 5.6936 5.7651 + cgsolve_all iterations 31 anorm= 0.76E-07 + cgsolve_all iterations 34 anorm= 0.69E-07 + cgsolve_all iterations 36 anorm= 0.69E-07 + compute_u_kq: q = ( 0.0000, 0.0272, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 47.2 + eigenvalues at k: + -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 + -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 + -2.3873 -2.3428 -2.3350 -2.0483 -2.0440 -2.0363 -2.0259 -1.9997 + -1.9888 -1.9702 -1.9670 -1.9579 -1.9489 -1.9456 -1.7809 -1.7583 + -1.7582 0.6473 1.0325 3.2390 4.8387 4.8473 4.9953 5.5759 + 5.6957 5.8596 + eigenvalues at k+q: + -22.6009 -13.9620 -13.7820 -13.7067 -13.6605 -13.6431 -13.6423 -13.6201 + -13.6053 -5.6046 -4.2797 -4.0746 -2.7352 -2.6475 -2.6086 -2.6068 + -2.3862 -2.3424 -2.3341 -2.0474 -2.0429 -2.0355 -2.0250 -1.9988 + -1.9881 -1.9699 -1.9669 -1.9573 -1.9489 -1.9455 -1.7803 -1.7591 + -1.7578 0.6437 1.0281 3.2419 4.8410 4.8484 4.9972 5.5755 + 5.6950 5.7582 + cgsolve_all iterations 31 anorm= 0.72E-07 + cgsolve_all iterations 36 anorm= 0.73E-07 + cgsolve_all iterations 44 anorm= 0.66E-07 + compute_u_kq: q = ( 0.0000, -0.0272, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 47.1 + eigenvalues at k: + -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 + -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 + -2.3873 -2.3428 -2.3350 -2.0483 -2.0440 -2.0363 -2.0259 -1.9997 + -1.9888 -1.9702 -1.9670 -1.9579 -1.9489 -1.9456 -1.7809 -1.7583 + -1.7582 0.6473 1.0325 3.2390 4.8387 4.8473 4.9953 5.5759 + 5.6957 5.8596 + eigenvalues at k+q: + -22.6009 -13.9620 -13.7820 -13.7067 -13.6605 -13.6431 -13.6423 -13.6201 + -13.6053 -5.6046 -4.2797 -4.0746 -2.7352 -2.6475 -2.6086 -2.6068 + -2.3862 -2.3424 -2.3341 -2.0474 -2.0429 -2.0355 -2.0250 -1.9988 + -1.9881 -1.9699 -1.9669 -1.9573 -1.9489 -1.9455 -1.7803 -1.7591 + -1.7578 0.6437 1.0281 3.2419 4.8410 4.8484 4.9972 5.5755 + 5.6950 5.7582 + cgsolve_all iterations 31 anorm= 0.72E-07 + cgsolve_all iterations 36 anorm= 0.73E-07 + cgsolve_all iterations 44 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0272) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 47.5 + eigenvalues at k: + -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 + -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 + -2.3873 -2.3428 -2.3350 -2.0483 -2.0440 -2.0363 -2.0259 -1.9997 + -1.9888 -1.9702 -1.9670 -1.9579 -1.9489 -1.9456 -1.7809 -1.7583 + -1.7582 0.6473 1.0325 3.2390 4.8387 4.8473 4.9953 5.5759 + 5.6957 5.8596 + eigenvalues at k+q: + -22.6009 -13.9620 -13.7820 -13.7067 -13.6606 -13.6432 -13.6422 -13.6201 + -13.6053 -5.6046 -4.2798 -4.0745 -2.7352 -2.6475 -2.6089 -2.6064 + -2.3862 -2.3418 -2.3345 -2.0473 -2.0433 -2.0353 -2.0254 -1.9986 + -1.9886 -1.9697 -1.9663 -1.9574 -1.9485 -1.9455 -1.7814 -1.7579 + -1.7578 0.6436 1.0281 3.2417 4.8405 4.8489 4.9966 5.5735 + 5.6971 5.7584 + cgsolve_all iterations 33 anorm= 0.76E-07 + cgsolve_all iterations 46 anorm= 0.72E-07 + cgsolve_all iterations 36 anorm= 0.66E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0272) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 43.6 + eigenvalues at k: + -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 + -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 + -2.3873 -2.3428 -2.3350 -2.0483 -2.0440 -2.0363 -2.0259 -1.9997 + -1.9888 -1.9702 -1.9670 -1.9579 -1.9489 -1.9456 -1.7809 -1.7583 + -1.7582 0.6473 1.0325 3.2390 4.8387 4.8473 4.9953 5.5759 + 5.6957 5.8596 + eigenvalues at k+q: + -22.6009 -13.9620 -13.7820 -13.7067 -13.6606 -13.6432 -13.6422 -13.6201 + -13.6053 -5.6046 -4.2798 -4.0745 -2.7352 -2.6475 -2.6089 -2.6064 + -2.3862 -2.3418 -2.3345 -2.0473 -2.0433 -2.0353 -2.0254 -1.9986 + -1.9886 -1.9697 -1.9663 -1.9574 -1.9485 -1.9455 -1.7814 -1.7579 + -1.7578 0.6436 1.0281 3.2417 4.8405 4.8489 4.9966 5.5735 + 5.6971 5.7584 + cgsolve_all iterations 33 anorm= 0.75E-07 + cgsolve_all iterations 46 anorm= 0.72E-07 + cgsolve_all iterations 36 anorm= 0.66E-07 + + End of magnetic susceptibility calculation + + f-sum rule (1st term): + -70.6644 -0.0000 -0.0000 + -0.0000 -70.5409 -0.0000 + -0.0000 -0.0000 -70.3507 + + 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 -69.0000): + -70.6644 -0.0000 -0.0000 + -0.0000 -70.5409 -0.0000 + -0.0000 -0.0000 -70.3507 + + chi_bare pGv (HH) in paratec units: + -58.090199 0.001326 0.003526 + 0.016840 -58.551066 0.013581 + -0.000374 0.007039 -30.267236 + + -58.090199 0.000000 0.000000 + -0.000000 -58.551066 -0.000000 + 0.000000 -0.000000 -30.267236 + + chi_bare vGv (VV) in paratec units: + -49.999515 0.003827 0.004399 + 0.011622 -52.478162 0.009839 + 0.001433 0.009689 -21.829141 + + -49.999515 -0.000000 0.000000 + 0.000000 -52.478162 0.000000 + 0.000000 0.000000 -21.829141 + + chi_bare pGv (HH) in 10^{-6} cm^3/mol: + -276.0501 0.0000 0.0000 + -0.0000 -278.2402 -0.0000 + 0.0000 -0.0000 -143.8328 + + chi_bare vGv (VV) in 10^{-6} cm^3/mol: + -237.6024 -0.0000 0.0000 + 0.0000 -249.3812 0.0000 + 0.0000 0.0000 -103.7341 + + + (RHO,ZETA) => (RHO_UP,RHO_DOWN) + + Contributions to the EPR g-tensor (in ppm): ----------------------------- + + Relativistic mass correction bare : -272.69 + Relativistic mass correction gipaw: -45.40 + + Delta_g SO - bare term: + 86.91 0.00 -0.00 + 0.00 1780.77 0.00 + 0.00 -0.00 26668.93 + + + Delta_g SO - diamagnetic term: + 9.64 0.00 0.00 + 0.00 16.28 -0.00 + 0.00 -0.00 16.05 + + + Delta_g SO - paragnetic term: + 442.48 -0.01 -0.04 + -0.03 2947.67 -0.03 + -0.04 -0.06 73848.28 + + + Delta_g SOO - a la Paratec: + 19.96 -0.00 0.00 + -0.00 -99.43 -0.00 + 0.00 0.00 -2077.10 + + + Delta_g SOO - Eq.(7): + 26.23 -0.00 -0.00 + -0.00 -32.19 0.00 + 0.00 -0.00 -994.68 + + + Delta_g total (SOO a la Paratec): --------------------------------------- + 240.91 -0.01 -0.04 + -0.03 4327.20 -0.03 + -0.04 -0.06 98138.07 + + + Delta_g total (SOO as in Eq.(7)): --------------------------------------- + 247.18 -0.01 -0.04 + -0.03 4394.44 -0.03 + -0.04 -0.06 99220.49 + + + Initialization: + gipaw_setup : 0.05s CPU 0.05s WALL ( 1 calls) + + Linear response + greenf : 87.39s CPU 89.75s WALL ( 42 calls) + cgsolve : 86.99s CPU 89.36s WALL ( 42 calls) + ch_psi : 85.03s CPU 87.38s WALL ( 1517 calls) + h_psiq : 76.93s CPU 79.22s WALL ( 1517 calls) + + Apply operators + h_psi : 119.57s CPU 122.91s WALL ( 26937 calls) + apply_vel : 0.83s CPU 0.87s WALL ( 42 calls) + + Induced current + j_para : 6.64s CPU 6.74s WALL ( 24 calls) + biot_savart : 0.02s CPU 0.04s WALL ( 1 calls) + + Other routines + + General routines + calbec : 21.11s CPU 21.50s WALL ( 55544 calls) + fft : 0.05s CPU 0.07s WALL ( 66 calls) + fftw : 99.27s CPU 102.07s WALL ( 170472 calls) + davcio : 0.02s CPU 0.02s WALL ( 32 calls) + + Parallel routines + fft_scatter : 13.32s CPU 13.76s WALL ( 170538 calls) + + Plugins + + + GIPAW : 2m33.62s CPU 2m37.60s WALL + + + This run was terminated on: 12: 3:29 29May2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/EPR/7.2/KCl_O2-hyperfine.in b/tests/EPR/7.2/KCl_O2-hyperfine.in new file mode 100644 index 0000000..e9c395b --- /dev/null +++ b/tests/EPR/7.2/KCl_O2-hyperfine.in @@ -0,0 +1,12 @@ +&inputgipaw + job = 'hyperfine' + prefix = 'superox' + tmp_dir = '/tmp/ceresoli/' + restart_mode = 'from_scratch' + verbosity = 'high' + spline_ps = .true. + hfi_output_unit = 'MHz' + hfi_nuclear_g_factor(1) = 1 ! K + hfi_nuclear_g_factor(2) = 1 ! Cl + hfi_nuclear_g_factor(3) = -0.7575 ! O +/ diff --git a/tests/EPR/7.2/KCl_O2-hyperfine.out_4cpu b/tests/EPR/7.2/KCl_O2-hyperfine.out_4cpu new file mode 100644 index 0000000..a817152 --- /dev/null +++ b/tests/EPR/7.2/KCl_O2-hyperfine.out_4cpu @@ -0,0 +1,836 @@ + + Program GIPAW v.7.2 starts on 29May2023 at 12: 3:29 + + 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 + 28295 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 = 'hyperfine' + prefix = 'superox' + tmp_dir = '/tmp/ceresoli/' + restart_mode = 'from_scratch' + verbosity = 'high' + spline_ps = .true. + hfi_output_unit = 'MHz' + hfi_nuclear_g_factor(1) = 1 ! K + hfi_nuclear_g_factor(2) = 1 ! Cl + hfi_nuclear_g_factor(3) = -0.7575 ! O +/ + + + Reading xml data from directory: + + /tmp/ceresoli/superox.save/ + WARNING: atomic wfc # 1 for atom typeK has zero norm + WARNING: atomic wfc # 3 for atom typeK has zero norm + WARNING: atomic wfc # 5 for atom typeK 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 806 806 201 30272 30272 3778 + Max 807 807 202 30274 30274 3781 + Sum 3225 3225 805 121093 121093 15117 + + 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= K l=2 rc= 3.7000 rs= 2.4667 + atom= K l=1 rc= 3.7000 rs= 2.4667 + atom= K l=1 rc= 3.7000 rs= 2.4667 + atom= K l=0 rc= 3.5000 rs= 2.3333 + atom= K l=0 rc= 3.5000 rs= 2.3333 + projs nearly linearly dependent: l=0 n1,n2= 1, 2 s= 0.99904076 + + atom= Cl l=0 rc= 1.3400 rs= 0.8933 + atom= Cl l=0 rc= 1.3400 rs= 0.8933 + atom= Cl l=1 rc= 1.3400 rs= 0.8933 + atom= Cl l=1 rc= 1.3400 rs= 0.8933 + atom= Cl l=2 rc= 1.4000 rs= 0.9333 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= -0.99868369 + + 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 + K 1 1 0.42E+00 0.10E+00 0.12E+01 0.12E+02 0.85E+01 + K 2 2 0.11E+02 0.31E+00 0.66E+01 0.38E+03 0.12E+02 + K 3 2 0.81E+01 0.12E+00 0.49E+01 0.29E+03 0.97E+01 + K 3 3 0.61E+01 -0.39E-01 0.35E+01 0.22E+03 0.79E+01 + K 4 4 0.84E+03 0.20E+00 0.55E+01 0.32E+05 0.11E+02 + K 5 4 0.84E+03 0.19E+00 0.55E+01 0.32E+05 0.11E+02 + K 5 5 0.83E+03 0.17E+00 0.54E+01 0.32E+05 0.11E+02 + Cl 1 1 0.38E+04 0.61E+00 0.24E+02 0.13E+06 0.21E+02 + Cl 2 1 -0.35E+04 -0.36E+00 -0.22E+02 -0.12E+06 -0.18E+02 + Cl 2 2 0.32E+04 -0.11E-01 0.20E+02 0.11E+06 0.15E+02 + Cl 3 3 0.43E+02 0.58E+00 0.19E+02 0.14E+04 0.19E+02 + Cl 4 3 -0.43E+02 -0.54E+00 -0.19E+02 -0.14E+04 -0.19E+02 + Cl 4 4 0.42E+02 0.51E+00 0.19E+02 0.14E+04 0.18E+02 + Cl 5 5 0.49E+00 0.35E-01 0.54E+00 0.21E+02 0.11E+01 + 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 + ------------------------------------------------------------ + + + smearing ngauss= 0 degauss= 0.0100 Ry + alpha_pv= 24.6436 eV + + Number of occupied bands for each k-point: + k-point: 1 nbnd_occ= 35 + k-point: 2 nbnd_occ= 35 + + + q-space interpolation up to 48.00 Rydberg + + GIPAW job: hyperfine + + + (RHO,ZETA) => (RHO_UP,RHO_DOWN) + + select_spin: s_maj=1 s_min=2 rho_diff= 1.000000 + + select_spin: s_maj=1 s_min=2 rho_diff= 1.000000 + + select_spin: s_maj=1 s_min=2 rho_diff= 1.000000 + + Warning: core-relaxation is an experimental feature + core-relax: calculating AE orbitals + core-relax: method = 1 + K 1S eig= -257.2375 Ry norm= 1.0000 + K 2S eig= -25.6685 Ry norm= 1.0000 + K 3S eig= -2.5576 Ry norm= 1.0000 + K 4S eig= -0.1684 Ry norm= 1.0000 + K 5S eig= -0.0059 Ry norm= 1.0000 + + Cl 1S eig= -201.8015 Ry norm= 1.0000 + Cl 2S eig= -19.0025 Ry norm= 1.0000 + Cl 3S eig= -2.0267 Ry norm= 1.0000 + Cl 4S eig= -0.2571 Ry norm= 1.0000 + Cl 5S eig= -0.0838 Ry norm= 1.0000 + Cl 6S eig= -0.0316 Ry norm= 1.0000 + Cl 7S eig= -0.0171 Ry norm= 1.0000 + + O 1S eig= -37.7814 Ry norm= 1.0000 + O 2S eig= -1.7555 Ry norm= 1.0000 + O 3S eig= -0.0137 Ry norm= 1.0000 + + select_spin: s_maj=1 s_min=2 rho_diff= 1.000000 + + core-relax: max core radius (r_max) = 5.0000 + core-relax: projecting around atom 1 + core-relax: integrated charge = 12.1357 + core-relax: projecting around atom 2 + core-relax: integrated charge = 12.1357 + core-relax: projecting around atom 3 + core-relax: integrated charge = 12.1357 + core-relax: projecting around atom 4 + core-relax: integrated charge = 12.1357 + core-relax: projecting around atom 5 + core-relax: integrated charge = 12.1613 + core-relax: projecting around atom 6 + core-relax: integrated charge = 12.1121 + core-relax: projecting around atom 7 + core-relax: integrated charge = 12.1291 + core-relax: projecting around atom 8 + core-relax: integrated charge = 12.3843 + core-relax: projecting around atom 9 + core-relax: integrated charge = 12.3843 + core-relax: projecting around atom 10 + core-relax: integrated charge = 12.1089 + core-relax: projecting around atom 11 + core-relax: integrated charge = 12.1089 + core-relax: projecting around atom 12 + core-relax: integrated charge = 13.4928 + core-relax: projecting around atom 13 + core-relax: integrated charge = 13.4928 + core-relax: projecting around atom 14 + core-relax: integrated charge = 13.4928 + core-relax: projecting around atom 15 + core-relax: integrated charge = 13.4928 + core-relax: projecting around atom 16 + core-relax: integrated charge = 15.1812 + core-relax: projecting around atom 17 + core-relax: integrated charge = 15.1812 + Cl 1 1S splitting: -0.000000 + Cl 1 2S splitting: 0.000004 + Cl 1 1S -> 2S : 0.000000 + Cl 1 1S -> 3S : 0.000000 + Cl 1 1S -> 4S : -0.000000 + Cl 1 1S -> 5S : -0.000000 + Cl 1 1S -> 6S : -0.000000 + Cl 1 1S -> 7S : -0.000000 + Cl 1 2S -> 3S : 0.000070 + Cl 1 2S -> 4S : 0.000005 + Cl 1 2S -> 5S : 0.000001 + Cl 1 2S -> 6S : 0.000000 + Cl 1 2S -> 7S : 0.000000 + Cl 2 1S splitting: -0.000000 + Cl 2 2S splitting: 0.000004 + Cl 2 1S -> 2S : 0.000000 + Cl 2 1S -> 3S : 0.000000 + Cl 2 1S -> 4S : -0.000000 + Cl 2 1S -> 5S : -0.000000 + Cl 2 1S -> 6S : -0.000000 + Cl 2 1S -> 7S : -0.000000 + Cl 2 2S -> 3S : 0.000070 + Cl 2 2S -> 4S : 0.000005 + Cl 2 2S -> 5S : 0.000001 + Cl 2 2S -> 6S : 0.000000 + Cl 2 2S -> 7S : 0.000000 + Cl 3 1S splitting: -0.000000 + Cl 3 2S splitting: 0.000004 + Cl 3 1S -> 2S : 0.000000 + Cl 3 1S -> 3S : 0.000000 + Cl 3 1S -> 4S : -0.000000 + Cl 3 1S -> 5S : -0.000000 + Cl 3 1S -> 6S : -0.000000 + Cl 3 1S -> 7S : -0.000000 + Cl 3 2S -> 3S : 0.000070 + Cl 3 2S -> 4S : 0.000005 + Cl 3 2S -> 5S : 0.000001 + Cl 3 2S -> 6S : 0.000000 + Cl 3 2S -> 7S : 0.000000 + Cl 4 1S splitting: -0.000000 + Cl 4 2S splitting: 0.000004 + Cl 4 1S -> 2S : 0.000000 + Cl 4 1S -> 3S : 0.000000 + Cl 4 1S -> 4S : -0.000000 + Cl 4 1S -> 5S : -0.000000 + Cl 4 1S -> 6S : -0.000000 + Cl 4 1S -> 7S : -0.000000 + Cl 4 2S -> 3S : 0.000070 + Cl 4 2S -> 4S : 0.000005 + Cl 4 2S -> 5S : 0.000001 + Cl 4 2S -> 6S : 0.000000 + Cl 4 2S -> 7S : 0.000000 + Cl 5 1S splitting: -0.000000 + Cl 5 2S splitting: 0.000007 + Cl 5 1S -> 2S : 0.000002 + Cl 5 1S -> 3S : 0.000000 + Cl 5 1S -> 4S : 0.000000 + Cl 5 1S -> 5S : 0.000000 + Cl 5 1S -> 6S : 0.000000 + Cl 5 1S -> 7S : 0.000000 + Cl 5 2S -> 3S : 0.000104 + Cl 5 2S -> 4S : 0.000007 + Cl 5 2S -> 5S : 0.000002 + Cl 5 2S -> 6S : 0.000000 + Cl 5 2S -> 7S : 0.000000 + Cl 6 1S splitting: -0.000000 + Cl 6 2S splitting: 0.000010 + Cl 6 1S -> 2S : 0.000003 + Cl 6 1S -> 3S : 0.000000 + Cl 6 1S -> 4S : 0.000000 + Cl 6 1S -> 5S : 0.000000 + Cl 6 1S -> 6S : 0.000000 + Cl 6 1S -> 7S : 0.000000 + Cl 6 2S -> 3S : 0.000143 + Cl 6 2S -> 4S : 0.000009 + Cl 6 2S -> 5S : 0.000002 + Cl 6 2S -> 6S : 0.000001 + Cl 6 2S -> 7S : 0.000000 + Cl 7 1S splitting: -0.000000 + Cl 7 2S splitting: 0.000007 + Cl 7 1S -> 2S : 0.000002 + Cl 7 1S -> 3S : 0.000000 + Cl 7 1S -> 4S : 0.000000 + Cl 7 1S -> 5S : 0.000000 + Cl 7 1S -> 6S : 0.000000 + Cl 7 1S -> 7S : 0.000000 + Cl 7 2S -> 3S : 0.000102 + Cl 7 2S -> 4S : 0.000007 + Cl 7 2S -> 5S : 0.000002 + Cl 7 2S -> 6S : 0.000000 + Cl 7 2S -> 7S : 0.000000 + K 8 1S splitting: -0.000000 + K 8 2S splitting: -0.000000 + K 8 3S splitting: 0.000001 + K 8 1S -> 2S : -0.000000 + K 8 1S -> 3S : -0.000000 + K 8 1S -> 4S : -0.000000 + K 8 1S -> 5S : -0.000000 + K 8 2S -> 3S : 0.000000 + K 8 2S -> 4S : 0.000000 + K 8 2S -> 5S : 0.000000 + K 8 3S -> 4S : 0.000011 + K 8 3S -> 5S : 0.000001 + K 9 1S splitting: -0.000000 + K 9 2S splitting: -0.000000 + K 9 3S splitting: 0.000001 + K 9 1S -> 2S : -0.000000 + K 9 1S -> 3S : -0.000000 + K 9 1S -> 4S : -0.000000 + K 9 1S -> 5S : -0.000000 + K 9 2S -> 3S : 0.000000 + K 9 2S -> 4S : 0.000000 + K 9 2S -> 5S : 0.000000 + K 9 3S -> 4S : 0.000011 + K 9 3S -> 5S : 0.000001 + K 10 1S splitting: -0.000000 + K 10 2S splitting: 0.000001 + K 10 3S splitting: 0.000052 + K 10 1S -> 2S : 0.000000 + K 10 1S -> 3S : 0.000000 + K 10 1S -> 4S : 0.000000 + K 10 1S -> 5S : 0.000000 + K 10 2S -> 3S : 0.000031 + K 10 2S -> 4S : 0.000001 + K 10 2S -> 5S : 0.000000 + K 10 3S -> 4S : 0.000586 + K 10 3S -> 5S : 0.000071 + K 11 1S splitting: -0.000000 + K 11 2S splitting: 0.000001 + K 11 3S splitting: 0.000052 + K 11 1S -> 2S : 0.000000 + K 11 1S -> 3S : 0.000000 + K 11 1S -> 4S : 0.000000 + K 11 1S -> 5S : 0.000000 + K 11 2S -> 3S : 0.000031 + K 11 2S -> 4S : 0.000001 + K 11 2S -> 5S : 0.000000 + K 11 3S -> 4S : 0.000586 + K 11 3S -> 5S : 0.000071 + K 12 1S splitting: -0.000000 + K 12 2S splitting: -0.000005 + K 12 3S splitting: -0.000346 + K 12 1S -> 2S : -0.000002 + K 12 1S -> 3S : -0.000000 + K 12 1S -> 4S : -0.000000 + K 12 1S -> 5S : -0.000000 + K 12 2S -> 3S : -0.000167 + K 12 2S -> 4S : -0.000005 + K 12 2S -> 5S : -0.000001 + K 12 3S -> 4S : -0.007316 + K 12 3S -> 5S : -0.000813 + K 13 1S splitting: -0.000000 + K 13 2S splitting: -0.000005 + K 13 3S splitting: -0.000346 + K 13 1S -> 2S : -0.000002 + K 13 1S -> 3S : -0.000000 + K 13 1S -> 4S : -0.000000 + K 13 1S -> 5S : -0.000000 + K 13 2S -> 3S : -0.000167 + K 13 2S -> 4S : -0.000005 + K 13 2S -> 5S : -0.000001 + K 13 3S -> 4S : -0.007316 + K 13 3S -> 5S : -0.000813 + K 14 1S splitting: -0.000000 + K 14 2S splitting: -0.000005 + K 14 3S splitting: -0.000346 + K 14 1S -> 2S : -0.000002 + K 14 1S -> 3S : -0.000000 + K 14 1S -> 4S : -0.000000 + K 14 1S -> 5S : -0.000000 + K 14 2S -> 3S : -0.000167 + K 14 2S -> 4S : -0.000005 + K 14 2S -> 5S : -0.000001 + K 14 3S -> 4S : -0.007316 + K 14 3S -> 5S : -0.000813 + K 15 1S splitting: -0.000000 + K 15 2S splitting: -0.000005 + K 15 3S splitting: -0.000346 + K 15 1S -> 2S : -0.000002 + K 15 1S -> 3S : -0.000000 + K 15 1S -> 4S : -0.000000 + K 15 1S -> 5S : -0.000000 + K 15 2S -> 3S : -0.000167 + K 15 2S -> 4S : -0.000005 + K 15 2S -> 5S : -0.000001 + K 15 3S -> 4S : -0.007316 + K 15 3S -> 5S : -0.000813 + O 16 1S splitting: -0.011892 + O 16 1S -> 2S : -0.082244 + O 16 1S -> 3S : -0.001548 + O 17 1S splitting: -0.011892 + O 17 1S -> 2S : -0.082244 + O 17 1S -> 3S : -0.001548 + + + NUCLEAR G-TENSORS FROM INPUT: + Cl 1 1.000000 + Cl 2 1.000000 + Cl 3 1.000000 + Cl 4 1.000000 + Cl 5 1.000000 + Cl 6 1.000000 + Cl 7 1.000000 + K 8 1.000000 + K 9 1.000000 + K 10 1.000000 + K 11 1.000000 + K 12 1.000000 + K 13 1.000000 + K 14 1.000000 + K 15 1.000000 + O 16 -0.757500 + O 17 -0.757500 + + NUCLEAR HYPERFINE COUPLINGS IN MHz : + + DIPOLAR COUPLINGS: + ----- bare term ----- + Cl 1 -0.062092 0.276674 0.147400 + Cl 1 0.276674 0.145592 0.244749 + Cl 1 0.147400 0.244749 -0.083500 + + Cl 2 -0.062092 0.276674 -0.147400 + Cl 2 0.276674 0.145592 -0.244749 + Cl 2 -0.147400 -0.244749 -0.083500 + + Cl 3 -0.062092 -0.276674 0.147400 + Cl 3 -0.276674 0.145592 -0.244749 + Cl 3 0.147400 -0.244749 -0.083500 + + Cl 4 -0.062092 -0.276674 -0.147400 + Cl 4 -0.276674 0.145592 0.244749 + Cl 4 -0.147400 0.244749 -0.083500 + + Cl 5 -0.289079 0.000000 0.000000 + Cl 5 0.000000 -0.270302 0.000000 + Cl 5 0.000000 0.000000 0.559381 + + Cl 6 0.459688 0.000000 0.000000 + Cl 6 0.000000 -0.223268 0.000000 + Cl 6 0.000000 0.000000 -0.236420 + + Cl 7 0.010650 -0.000000 -0.000000 + Cl 7 -0.000000 -0.015899 -0.000000 + Cl 7 -0.000000 -0.000000 0.005249 + + K 8 -0.016337 0.000000 0.000000 + K 8 0.000000 0.016520 -0.000000 + K 8 0.000000 -0.000000 -0.000183 + + K 9 -0.016337 0.000000 -0.000000 + K 9 0.000000 0.016520 -0.000000 + K 9 -0.000000 -0.000000 -0.000183 + + K 10 -0.361382 0.000000 0.000000 + K 10 0.000000 0.693265 0.000000 + K 10 0.000000 0.000000 -0.331883 + + K 11 -0.361382 -0.000000 -0.000000 + K 11 -0.000000 0.693265 0.000000 + K 11 -0.000000 0.000000 -0.331883 + + K 12 0.355216 0.000000 -0.730519 + K 12 0.000000 -0.516358 0.000000 + K 12 -0.730519 0.000000 0.161142 + + K 13 0.355216 0.000000 0.730519 + K 13 0.000000 -0.516358 0.000000 + K 13 0.730519 0.000000 0.161142 + + K 14 0.355216 0.000000 -0.730519 + K 14 0.000000 -0.516358 0.000000 + K 14 -0.730519 0.000000 0.161142 + + K 15 0.355216 -0.000000 0.730519 + K 15 -0.000000 -0.516358 0.000000 + K 15 0.730519 0.000000 0.161142 + + O 16 -80.706604 -0.000000 -0.000000 + O 16 -0.000000 39.484056 0.000000 + O 16 -0.000000 0.000000 41.222548 + + O 17 -80.706604 -0.000000 0.000000 + O 17 -0.000000 39.484056 0.000000 + O 17 0.000000 0.000000 41.222548 + + ----- GIPAW term ----- + Cl 1 0.046067 -0.064722 -0.045552 + Cl 1 -0.064722 -0.043967 -0.100066 + Cl 1 -0.045552 -0.100066 -0.002101 + + Cl 2 0.044411 -0.064726 0.046975 + Cl 2 -0.064726 -0.044560 0.100714 + Cl 2 0.046975 0.100714 0.000149 + + Cl 3 0.045983 0.063559 -0.046690 + Cl 3 0.063559 -0.044978 0.100458 + Cl 3 -0.046690 0.100458 -0.001006 + + Cl 4 0.046715 0.063801 0.046839 + Cl 4 0.063801 -0.044544 -0.100814 + Cl 4 0.046839 -0.100814 -0.002171 + + Cl 5 0.101636 -0.000446 -0.001200 + Cl 5 -0.000446 0.096038 0.003068 + Cl 5 -0.001200 0.003068 -0.197674 + + Cl 6 -0.318638 0.000324 0.000383 + Cl 6 0.000324 0.153983 -0.000952 + Cl 6 0.000383 -0.000952 0.164655 + + Cl 7 -0.101368 0.000048 -0.000673 + Cl 7 0.000048 0.078036 0.000820 + Cl 7 -0.000673 0.000820 0.023331 + + K 8 0.004096 0.000141 -0.000096 + K 8 0.000141 0.003084 0.000047 + K 8 -0.000096 0.000047 -0.007180 + + K 9 0.003962 -0.000174 0.000033 + K 9 -0.000174 0.003295 0.000033 + K 9 0.000033 0.000033 -0.007258 + + K 10 0.110815 0.000373 -0.000017 + K 10 0.000373 -0.113493 -0.000050 + K 10 -0.000017 -0.000050 0.002678 + + K 11 0.110992 -0.000077 0.000022 + K 11 -0.000077 -0.113562 -0.000017 + K 11 0.000022 -0.000017 0.002570 + + K 12 0.795918 0.000067 -1.518824 + K 12 0.000067 -1.060488 0.000057 + K 12 -1.518824 0.000057 0.264570 + + K 13 0.795913 -0.000152 1.518664 + K 13 -0.000152 -1.060458 0.000155 + K 13 1.518664 0.000155 0.264546 + + K 14 0.796167 0.000037 -1.518546 + K 14 0.000037 -1.060523 -0.000184 + K 14 -1.518546 -0.000184 0.264357 + + K 15 0.796218 0.000030 1.518694 + K 15 0.000030 -1.060361 0.000118 + K 15 1.518694 0.000118 0.264143 + + O 16 -64.127493 -0.000074 0.000120 + O 16 -0.000074 29.764751 -0.000247 + O 16 0.000120 -0.000247 34.362742 + + O 17 -64.127368 -0.000007 0.000221 + O 17 -0.000007 29.764881 0.000008 + O 17 0.000221 0.000008 34.362487 + + ----- total dipolar ----- + Cl 1 -0.016025 0.211952 0.101848 + Cl 1 0.211952 0.101625 0.144682 + Cl 1 0.101848 0.144682 -0.085601 + + Cl 2 -0.017680 0.211948 -0.100425 + Cl 2 0.211948 0.101032 -0.144034 + Cl 2 -0.100425 -0.144034 -0.083351 + + Cl 3 -0.016108 -0.213115 0.100711 + Cl 3 -0.213115 0.100614 -0.144291 + Cl 3 0.100711 -0.144291 -0.084506 + + Cl 4 -0.015377 -0.212873 -0.100562 + Cl 4 -0.212873 0.101048 0.143934 + Cl 4 -0.100562 0.143934 -0.085671 + + Cl 5 -0.187443 -0.000446 -0.001200 + Cl 5 -0.000446 -0.174265 0.003068 + Cl 5 -0.001200 0.003068 0.361707 + + Cl 6 0.141050 0.000324 0.000383 + Cl 6 0.000324 -0.069285 -0.000952 + Cl 6 0.000383 -0.000952 -0.071765 + + Cl 7 -0.090717 0.000048 -0.000673 + Cl 7 0.000048 0.062137 0.000820 + Cl 7 -0.000673 0.000820 0.028580 + + K 8 -0.012241 0.000141 -0.000096 + K 8 0.000141 0.019604 0.000047 + K 8 -0.000096 0.000047 -0.007363 + + K 9 -0.012375 -0.000174 0.000033 + K 9 -0.000174 0.019815 0.000033 + K 9 0.000033 0.000033 -0.007441 + + K 10 -0.250566 0.000373 -0.000017 + K 10 0.000373 0.579771 -0.000050 + K 10 -0.000017 -0.000050 -0.329205 + + K 11 -0.250390 -0.000077 0.000022 + K 11 -0.000077 0.579703 -0.000017 + K 11 0.000022 -0.000017 -0.329313 + + K 12 1.151133 0.000067 -2.249344 + K 12 0.000067 -1.576846 0.000057 + K 12 -2.249344 0.000057 0.425712 + + K 13 1.151128 -0.000152 2.249183 + K 13 -0.000152 -1.576816 0.000155 + K 13 2.249183 0.000155 0.425688 + + K 14 1.151382 0.000037 -2.249065 + K 14 0.000037 -1.576881 -0.000184 + K 14 -2.249065 -0.000184 0.425499 + + K 15 1.151433 0.000030 2.249213 + K 15 0.000030 -1.576719 0.000118 + K 15 2.249213 0.000118 0.425285 + + O 16 -144.834097 -0.000074 0.000120 + O 16 -0.000074 69.248807 -0.000247 + O 16 0.000120 -0.000247 75.585290 + + O 17 -144.833972 -0.000007 0.000221 + O 17 -0.000007 69.248937 0.000008 + O 17 0.000221 0.000008 75.585036 + + ----- total dipolar (symmetrized) ----- + Cl 1 -0.016297 0.212472 0.100886 + Cl 1 0.212472 0.101080 0.144235 + Cl 1 0.100886 0.144235 -0.084782 + + Cl 2 -0.016297 0.212472 -0.100886 + Cl 2 0.212472 0.101080 -0.144235 + Cl 2 -0.100886 -0.144235 -0.084782 + + Cl 3 -0.016297 -0.212472 0.100886 + Cl 3 -0.212472 0.101080 -0.144235 + Cl 3 0.100886 -0.144235 -0.084782 + + Cl 4 -0.016297 -0.212472 -0.100886 + Cl 4 -0.212472 0.101080 0.144235 + Cl 4 -0.100886 0.144235 -0.084782 + + Cl 5 -0.187443 0.000000 -0.000000 + Cl 5 0.000000 -0.174265 0.000000 + Cl 5 -0.000000 0.000000 0.361707 + + Cl 6 0.141050 0.000000 -0.000000 + Cl 6 0.000000 -0.069285 0.000000 + Cl 6 -0.000000 0.000000 -0.071765 + + Cl 7 -0.090717 0.000000 -0.000000 + Cl 7 0.000000 0.062137 0.000000 + Cl 7 -0.000000 0.000000 0.028580 + + K 8 -0.012308 0.000000 -0.000000 + K 8 0.000000 0.019709 0.000000 + K 8 0.000000 -0.000000 -0.007402 + + K 9 -0.012308 -0.000000 0.000000 + K 9 0.000000 0.019709 0.000000 + K 9 0.000000 -0.000000 -0.007402 + + K 10 -0.250478 -0.000000 0.000000 + K 10 0.000000 0.579737 -0.000000 + K 10 0.000000 -0.000000 -0.329259 + + K 11 -0.250478 -0.000000 0.000000 + K 11 -0.000000 0.579737 -0.000000 + K 11 0.000000 -0.000000 -0.329259 + + K 12 1.151269 0.000000 -2.249201 + K 12 0.000000 -1.576815 0.000000 + K 12 -2.249201 -0.000000 0.425546 + + K 13 1.151269 0.000000 2.249201 + K 13 0.000000 -1.576815 -0.000000 + K 13 2.249201 -0.000000 0.425546 + + K 14 1.151269 -0.000000 -2.249201 + K 14 0.000000 -1.576815 -0.000000 + K 14 -2.249201 -0.000000 0.425546 + + K 15 1.151269 -0.000000 2.249201 + K 15 -0.000000 -1.576815 0.000000 + K 15 2.249201 0.000000 0.425546 + + O 16 -144.834035 0.000000 0.000000 + O 16 0.000000 69.248872 0.000000 + O 16 0.000000 -0.000000 75.585163 + + O 17 -144.834035 -0.000000 0.000000 + O 17 0.000000 69.248872 -0.000000 + O 17 0.000000 -0.000000 75.585163 + + + PRINCIPAL AXIS OF THE DIPOLAR COUPLINGS: + Cl 1 Axx= -0.1563 axis=( -0.453408 -0.120605 0.883106) + Cl 1 Ayy= -0.1800 axis=( 0.697696 -0.664599 0.267450) + Cl 1 Azz= 0.3363 axis=( 0.554655 0.737403 0.385480) + + Cl 2 Axx= -0.1563 axis=( 0.453408 0.120605 0.883106) + Cl 2 Ayy= -0.1800 axis=( 0.697696 -0.664599 -0.267450) + Cl 2 Azz= 0.3363 axis=( 0.554655 0.737403 -0.385480) + + Cl 3 Axx= -0.1563 axis=( -0.453408 0.120605 0.883106) + Cl 3 Ayy= -0.1800 axis=( -0.697696 -0.664599 -0.267450) + Cl 3 Azz= 0.3363 axis=( 0.554655 -0.737403 0.385480) + + Cl 4 Axx= -0.1563 axis=( 0.453408 -0.120605 0.883106) + Cl 4 Ayy= -0.1800 axis=( -0.697696 -0.664599 0.267450) + Cl 4 Azz= 0.3363 axis=( 0.554655 -0.737403 -0.385480) + + Cl 5 Axx= -0.1743 axis=( -0.000000 -1.000000 0.000000) + Cl 5 Ayy= -0.1874 axis=( 1.000000 -0.000000 0.000000) + Cl 5 Azz= 0.3617 axis=( 0.000000 0.000000 1.000000) + + Cl 6 Axx= -0.0693 axis=( 0.000000 1.000000 0.000000) + Cl 6 Ayy= -0.0718 axis=( -0.000000 0.000000 -1.000000) + Cl 6 Azz= 0.1410 axis=( -1.000000 -0.000000 0.000000) + + Cl 7 Axx= 0.0286 axis=( 0.000000 0.000000 -1.000000) + Cl 7 Ayy= 0.0621 axis=( 0.000000 1.000000 0.000000) + Cl 7 Azz= -0.0907 axis=( -1.000000 0.000000 -0.000000) + + K 8 Axx= -0.0074 axis=( 0.000000 0.000000 1.000000) + K 8 Ayy= -0.0123 axis=( 1.000000 0.000000 0.000000) + K 8 Azz= 0.0197 axis=( 0.000000 1.000000 0.000000) + + K 9 Axx= -0.0074 axis=( 0.000000 0.000000 1.000000) + K 9 Ayy= -0.0123 axis=( -1.000000 -0.000000 0.000000) + K 9 Azz= 0.0197 axis=( -0.000000 -1.000000 0.000000) + + K 10 Axx= -0.2505 axis=( -1.000000 -0.000000 -0.000000) + K 10 Ayy= -0.3293 axis=( -0.000000 0.000000 1.000000) + K 10 Azz= 0.5797 axis=( -0.000000 -1.000000 0.000000) + + K 11 Axx= -0.2505 axis=( -1.000000 -0.000000 -0.000000) + K 11 Ayy= -0.3293 axis=( -0.000000 0.000000 1.000000) + K 11 Azz= 0.5797 axis=( -0.000000 1.000000 -0.000000) + + K 12 Axx= -1.4899 axis=( -0.648356 0.000000 -0.761338) + K 12 Ayy= -1.5768 axis=( 0.000000 -1.000000 0.000000) + K 12 Azz= 3.0667 axis=( 0.761338 0.000000 -0.648356) + + K 13 Axx= -1.4899 axis=( -0.648356 -0.000000 0.761338) + K 13 Ayy= -1.5768 axis=( 0.000000 -1.000000 -0.000000) + K 13 Azz= 3.0667 axis=( 0.761338 0.000000 0.648356) + + K 14 Axx= -1.4899 axis=( 0.648356 -0.000000 0.761338) + K 14 Ayy= -1.5768 axis=( 0.000000 1.000000 0.000000) + K 14 Azz= 3.0667 axis=( -0.761338 -0.000000 0.648356) + + K 15 Axx= -1.4899 axis=( -0.648356 0.000000 0.761338) + K 15 Ayy= -1.5768 axis=( 0.000000 1.000000 -0.000000) + K 15 Azz= 3.0667 axis=( -0.761338 0.000000 -0.648356) + + O 16 Axx= 69.2489 axis=( 0.000000 -1.000000 0.000000) + O 16 Ayy= 75.5852 axis=( 0.000000 0.000000 1.000000) + O 16 Azz= -144.8340 axis=( 1.000000 -0.000000 0.000000) + + O 17 Axx= 69.2489 axis=( 0.000000 1.000000 0.000000) + O 17 Ayy= 75.5852 axis=( -0.000000 0.000000 -1.000000) + O 17 Azz= -144.8340 axis=( -1.000000 -0.000000 0.000000) + + + ISOTROPIC (FERMI-CONTACT) COUPLINGS WITHOUT ZORA: + USING CORE-RELAXATION METHOD: PRB 76, 035124 (2007) + Warning: core-relaxation is an experimental feature + ----- spin-densities in bohrradius^-3 ----- + bare GIPAW core-relax total + Cl 1 -0.000281 0.000188 0.000076 -0.000017 + Cl 2 -0.000281 0.000186 0.000076 -0.000019 + Cl 3 -0.000281 0.000186 0.000076 -0.000019 + Cl 4 -0.000281 0.000187 0.000076 -0.000018 + Cl 5 -0.000283 -0.000369 0.000115 -0.000537 + Cl 6 -0.000283 -0.000151 0.000158 -0.000275 + Cl 7 -0.000283 -0.000243 0.000113 -0.000413 + K 8 -0.000283 0.000013 0.000013 -0.000256 + K 9 -0.000283 0.000013 0.000013 -0.000256 + K 10 -0.000283 -0.000945 0.000690 -0.000538 + K 11 -0.000283 -0.000944 0.000690 -0.000537 + K 12 -0.000281 0.017289 -0.008304 0.008705 + K 13 -0.000281 0.017290 -0.008304 0.008706 + K 14 -0.000281 0.017290 -0.008304 0.008706 + K 15 -0.000281 0.017290 -0.008304 0.008706 + O 16 0.002686 0.106764 -0.083792 0.025658 + O 17 0.002686 0.106763 -0.083792 0.025657 + ----- Fermi contact in MHz ----- + bare GIPAW core-relax total + Cl 1 -0.224974 0.150191 0.060880 -0.013904 + Cl 2 -0.224974 0.148899 0.060880 -0.015196 + Cl 3 -0.224974 0.148675 0.060880 -0.015420 + Cl 4 -0.224974 0.149665 0.060880 -0.014429 + Cl 5 -0.226324 -0.295348 0.091873 -0.429799 + Cl 6 -0.226203 -0.120521 0.126740 -0.219984 + Cl 7 -0.226191 -0.194570 0.090497 -0.330265 + K 8 -0.226076 0.010584 0.010354 -0.205138 + K 9 -0.226076 0.010599 0.010354 -0.205123 + K 10 -0.226137 -0.756047 0.551897 -0.430287 + K 11 -0.226137 -0.755241 0.551897 -0.429481 + K 12 -0.224536 13.835653 -6.644892 6.966224 + K 13 -0.224536 13.836445 -6.644892 6.967016 + K 14 -0.224536 13.836398 -6.644892 6.966969 + K 15 -0.224536 13.836304 -6.644892 6.966875 + O 16 -1.628306 -64.718147 50.792954 -15.553499 + O 17 -1.628306 -64.717624 50.792954 -15.552976 + + Initialization: + gipaw_setup : 0.05s CPU 0.05s WALL ( 1 calls) + + Linear response + + Apply operators + + Induced current + + Other routines + hyperfine : 5.35s CPU 5.41s WALL ( 1 calls) + core_relax : 5.20s CPU 5.24s WALL ( 1 calls) + + General routines + calbec : 0.21s CPU 0.21s WALL ( 38 calls) + fft : 0.07s CPU 0.08s WALL ( 54 calls) + ffts : 0.00s CPU 0.00s WALL ( 2 calls) + fftw : 0.03s CPU 0.05s WALL ( 84 calls) + davcio : 0.02s CPU 0.02s WALL ( 42 calls) + + Parallel routines + fft_scatter : 0.04s CPU 0.05s WALL ( 140 calls) + + Plugins + + + GIPAW : 5.83s CPU 5.93s WALL + + + This run was terminated on: 12: 3:35 29May2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/EPR/7.2/KCl_O2-scf.in b/tests/EPR/7.2/KCl_O2-scf.in new file mode 100644 index 0000000..2ce7bd4 --- /dev/null +++ b/tests/EPR/7.2/KCl_O2-scf.in @@ -0,0 +1,44 @@ +&control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'superox' + outdir = '/tmp/ceresoli/' + pseudo_dir = './pseudo/' + verbosity = 'high' + tprnfor = .true. + tstress = .true. +/ +&system + ibrav = 11 + space_group = 71 + a = 9.059, b = 12.7296, c = 9.09708 + nat = 8 + ntyp = 3 + ecutwfc = 40 + occupations = 'smearing' + degauss = 0.01 + nspin=2 + starting_magnetization(3) = 0.4 +/ +&electrons + mixing_beta = 0.2 + conv_thr = 2.0d-6 +/ +ATOMIC_SPECIES +K 39.1 K.pbe-tm-gipaw-dc.UPF +Cl 35.45 Cl.pbe-tm-gipaw.UPF +O 16.00 O.pbe-tm-new-gipaw-dc.UPF + +K_POINTS automatic +1 1 1 0 0 0 + +ATOMIC_POSITIONS crystal_sg +Cl 0.2500 0.2500 0.2500 +Cl 0.5000 0.5000 0.0000 +Cl 0.0000 0.5000 0.5000 +Cl 0.5000 0.0000 0.5000 +K 0.0000 0.7508 0.5000 +K 0.0000 0.2433 0.0000 +K 0.2516 0.0000 0.7478 +O 0.0000 0.0000 0.9252 + diff --git a/tests/EPR/7.2/KCl_O2-scf.out_4cpu b/tests/EPR/7.2/KCl_O2-scf.out_4cpu new file mode 100644 index 0000000..b5a49f9 --- /dev/null +++ b/tests/EPR/7.2/KCl_O2-scf.out_4cpu @@ -0,0 +1,972 @@ + + Program PWSCF v.7.2 starts on 29May2023 at 12: 0:41 + + 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 + 28369 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 # 1 for atom typeK has zero norm + WARNING: atomic wfc # 3 for atom typeK has zero norm + WARNING: atomic wfc # 5 for atom typeK 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 806 806 201 30272 30272 3778 + Max 807 807 202 30274 30274 3781 + Sum 3225 3225 805 121093 121093 15117 + + Using Slab Decomposition + + + + bravais-lattice index = 11 + lattice parameter (alat) = 17.1190 a.u. + unit-cell volume = 3539.6770 (a.u.)^3 + number of atoms/cell = 17 + number of atomic types = 3 + number of electrons = 69.00 + number of Kohn-Sham states= 42 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 160.0000 Ry + scf convergence threshold = 2.0E-06 + 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)= 17.119029 celldm(2)= 1.405188 celldm(3)= 1.004204 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.500000 0.702594 0.502102 ) + a(2) = ( -0.500000 0.702594 0.502102 ) + a(3) = ( -0.500000 -0.702594 0.502102 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 0.000000 0.995814 ) + b(2) = ( -1.000000 0.711648 0.000000 ) + b(3) = ( 0.000000 -0.711648 0.995814 ) + + + PseudoPot. # 1 for K read from file: + ./pseudo/K.pbe-tm-gipaw-dc.UPF + MD5 check sum: c108e8aa63257e1c2f6d9350885f3507 + Pseudo is Norm-conserving + core correction, Zval = 1.0 + Generated using "atomic" code by A. Dal Corso v.6.2 svn rev. 13949:13950 + Using radial grid of 1555 points, 2 beta functions with: + l(1) = 2 + l(2) = 1 + + PseudoPot. # 2 for Cl read from file: + ./pseudo/Cl.pbe-tm-gipaw.UPF + MD5 check sum: 6263502ce953d769893a136fffc16e2a + Pseudo is Norm-conserving, Zval = 7.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 1157 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 3 for O read from file: + ./pseudo/O.pbe-tm-new-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 + K 1.00 39.10000 K ( 1.00) + Cl 7.00 35.45000 Cl( 1.00) + O 6.00 16.00000 O ( 1.00) + + Starting magnetic structure + atomic species magnetization + K 0.000 + Cl 0.000 + O 0.400 + + 8 Sym. Ops., with inversion, found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 0 1 ) + ( 1 -1 1 ) + ( 1 0 0 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( -1 1 -1 ) + ( 0 0 -1 ) + ( 0 -1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( 0 -1 0 ) + ( -1 0 0 ) + ( -1 1 -1 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 inversion + + cryst. s( 5) = ( -1 0 0 ) + ( 0 -1 0 ) + ( 0 0 -1 ) + + cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 6) = ( 0 0 -1 ) + ( -1 1 -1 ) + ( -1 0 0 ) + + cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 7) = ( 1 -1 1 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 8) = ( 0 1 0 ) + ( 1 0 0 ) + ( 1 -1 1 ) + + cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + point group D_2h (mmm) + there are 8 classes + the character table: + + E C2 C2' C2'' i s_v s_v' s_v'' +A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 +B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 +B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 +B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 +A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 +B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 +B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 +B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + identity + C2 2 + 180 deg rotation - cart. axis [0,0,1] + C2' 4 + 180 deg rotation - cart. axis [1,0,0] + C2'' 3 + 180 deg rotation - cart. axis [0,1,0] + i 5 + inversion + s_v 6 + inv. 180 deg rotation - cart. axis [0,0,1] + s_v' 8 + inv. 180 deg rotation - cart. axis [1,0,0] + s_v'' 7 + inv. 180 deg rotation - cart. axis [0,1,0] + + Cartesian axes + + site n. atom positions (alat units) + 1 Cl tau( 1) = ( 0.2500000 0.3512971 0.2510509 ) + 2 Cl tau( 2) = ( -0.2500000 -0.3512971 0.2510509 ) + 3 Cl tau( 3) = ( -0.2500000 0.3512971 0.7531527 ) + 4 Cl tau( 4) = ( -0.2500000 0.3512971 0.2510509 ) + 5 Cl tau( 5) = ( 0.0000000 0.0000000 0.5021018 ) + 6 Cl tau( 6) = ( 0.0000000 0.7025941 0.5021018 ) + 7 Cl tau( 7) = ( -0.5000000 0.0000000 0.5021018 ) + 8 K tau( 8) = ( 0.0000000 0.3501729 0.5021018 ) + 9 K tau( 9) = ( -0.5000000 0.3524212 1.0042036 ) + 10 K tau( 10) = ( -0.5000000 0.3607118 0.5021018 ) + 11 K tau( 11) = ( -0.5000000 -0.3607118 0.5021018 ) + 12 K tau( 12) = ( -0.2516000 -0.0000000 0.2532601 ) + 13 K tau( 13) = ( -0.2484000 0.7025941 0.7553619 ) + 14 K tau( 14) = ( -0.2484000 0.7025941 1.2530452 ) + 15 K tau( 15) = ( -0.2516000 0.0000000 0.7509434 ) + 16 O tau( 16) = ( 0.0000000 0.0000000 0.0751144 ) + 17 O tau( 17) = ( 0.0000000 0.0000000 0.9290891 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Cl tau( 1) = ( 0.5000000 -0.0000000 0.0000000 ) + 2 Cl tau( 2) = ( 0.0000000 0.0000000 0.5000000 ) + 3 Cl tau( 3) = ( 0.5000000 0.5000000 0.5000000 ) + 4 Cl tau( 4) = ( 0.0000000 0.5000000 0.0000000 ) + 5 Cl tau( 5) = ( 0.5000000 0.0000000 0.5000000 ) + 6 Cl tau( 6) = ( 0.5000000 0.5000000 0.0000000 ) + 7 Cl tau( 7) = ( 0.0000000 0.5000000 0.5000000 ) + 8 K tau( 8) = ( 0.5000000 0.2492000 0.2508000 ) + 9 K tau( 9) = ( 0.5000000 0.7508000 0.7492000 ) + 10 K tau( 10) = ( 0.0000000 0.7567000 0.2433000 ) + 11 K tau( 11) = ( 0.0000000 0.2433000 0.7567000 ) + 12 K tau( 12) = ( 0.0006000 0.2516000 0.2522000 ) + 13 K tau( 13) = ( 0.5038000 0.7484000 0.2522000 ) + 14 K tau( 14) = ( 0.9994000 0.7484000 0.7478000 ) + 15 K tau( 15) = ( 0.4962000 0.2516000 0.7478000 ) + 16 O tau( 16) = ( 0.0748000 0.0000000 0.0748000 ) + 17 O tau( 17) = ( 0.9252000 0.0000000 0.9252000 ) + + number of k points= 1 Gaussian smearing, width (Ry)= 0.0100 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 + + Dense grid: 121093 G-vectors FFT dimensions: ( 72, 72, 72) + + Dynamical RAM for wfc: 2.42 MB + + Dynamical RAM for wfc (w. buffer): 7.27 MB + + Dynamical RAM for str. fact: 1.39 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 5.42 MB + + Dynamical RAM for qrad: 0.44 MB + + Dynamical RAM for rho,v,vnew: 7.04 MB + + Dynamical RAM for rhoin: 2.35 MB + + Dynamical RAM for rho*nmix: 14.78 MB + + Dynamical RAM for G-vectors: 1.96 MB + + Dynamical RAM for h,s,v(r/c): 0.32 MB + + Dynamical RAM for : 0.06 MB + + Dynamical RAM for psi: 4.84 MB + + Dynamical RAM for hpsi: 4.84 MB + + Dynamical RAM for wfcinit/wfcrot: 13.09 MB + + Estimated static dynamical RAM per process > 31.98 MB + + Estimated max dynamical RAM per process > 59.85 MB + + Estimated total dynamical RAM > 239.41 MB + Generating pointlists ... + new r_m : 0.1272 (alat units) 2.1770 (a.u.) for type 1 + new r_m : 0.1444 (alat units) 2.4728 (a.u.) for type 2 + new r_m : 0.0620 (alat units) 1.0609 (a.u.) for type 3 + + Initial potential from superposition of free atoms + + starting charge 65.0824, renormalised to 69.0000 + Starting wfcs are 111 randomized atomic wfcs + + total cpu time spent up to now is 1.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 96 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28170 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 3.0 + + total cpu time spent up to now is 1.5 secs + + total energy = -306.10446494 Ry + estimated scf accuracy < 7.84960235 Ry + + total magnetization = 0.27 Bohr mag/cell + absolute magnetization = 1.00 Bohr mag/cell + + iteration # 2 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 107 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28080 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 4.5 + + total cpu time spent up to now is 1.9 secs + + total energy = -307.52914149 Ry + estimated scf accuracy < 0.49444980 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.24 Bohr mag/cell + + iteration # 3 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28073 MiB available memory on the node where the printing process lives +------------------ + ethr = 7.17E-04, avg # of iterations = 3.0 + + total cpu time spent up to now is 2.4 secs + + total energy = -307.63932356 Ry + estimated scf accuracy < 0.26576019 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.21 Bohr mag/cell + + iteration # 4 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 112 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28064 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.85E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.8 secs + + total energy = -307.70001083 Ry + estimated scf accuracy < 0.05664437 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.13 Bohr mag/cell + + iteration # 5 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 114 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28058 MiB available memory on the node where the printing process lives +------------------ + ethr = 8.21E-05, avg # of iterations = 6.0 + + total cpu time spent up to now is 3.4 secs + + total energy = -307.71171613 Ry + estimated scf accuracy < 0.02048124 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.08 Bohr mag/cell + + iteration # 6 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 116 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28050 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.97E-05, avg # of iterations = 4.0 + + total cpu time spent up to now is 3.9 secs + + total energy = -307.71579251 Ry + estimated scf accuracy < 0.00189812 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.05 Bohr mag/cell + + iteration # 7 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 118 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28039 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.75E-06, avg # of iterations = 10.5 + + total cpu time spent up to now is 4.5 secs + + total energy = -307.71644067 Ry + estimated scf accuracy < 0.00114005 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.04 Bohr mag/cell + + iteration # 8 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 120 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28031 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.65E-06, avg # of iterations = 3.5 + + total cpu time spent up to now is 4.9 secs + + total energy = -307.71688649 Ry + estimated scf accuracy < 0.00115904 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.04 Bohr mag/cell + + iteration # 9 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 121 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28025 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.65E-06, avg # of iterations = 3.5 + + total cpu time spent up to now is 5.4 secs + + total energy = -307.71708857 Ry + estimated scf accuracy < 0.00162786 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.04 Bohr mag/cell + + iteration # 10 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 123 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28017 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.65E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 5.8 secs + + total energy = -307.71634631 Ry + estimated scf accuracy < 0.00169002 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.04 Bohr mag/cell + + iteration # 11 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 123 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28016 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.65E-06, avg # of iterations = 4.0 + + total cpu time spent up to now is 6.3 secs + + total energy = -307.71808068 Ry + estimated scf accuracy < 0.00064652 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.05 Bohr mag/cell + + iteration # 12 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 123 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28015 MiB available memory on the node where the printing process lives +------------------ + ethr = 9.37E-07, avg # of iterations = 3.5 + + total cpu time spent up to now is 6.8 secs + + total energy = -307.71795215 Ry + estimated scf accuracy < 0.00010194 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.05 Bohr mag/cell + + iteration # 13 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 123 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28015 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.48E-07, avg # of iterations = 4.0 + + total cpu time spent up to now is 7.3 secs + + total energy = -307.71784332 Ry + estimated scf accuracy < 0.00011509 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.05 Bohr mag/cell + + iteration # 14 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 123 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28015 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.48E-07, avg # of iterations = 4.5 + + total cpu time spent up to now is 7.7 secs + + total energy = -307.71819837 Ry + estimated scf accuracy < 0.00010943 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.06 Bohr mag/cell + + iteration # 15 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 123 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28015 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.48E-07, avg # of iterations = 2.5 + + total cpu time spent up to now is 8.2 secs + + total energy = -307.71821157 Ry + estimated scf accuracy < 0.00001300 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.06 Bohr mag/cell + + iteration # 16 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 123 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28015 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.88E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 8.6 secs + + total energy = -307.71821494 Ry + estimated scf accuracy < 0.00001481 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.06 Bohr mag/cell + + iteration # 17 ecut= 40.00 Ry beta= 0.20 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 123 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 28015 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.88E-08, avg # of iterations = 3.0 + + Magnetic moment per site (integrated on atomic sphere of radius R) + atom 1 (R=0.144) charge= 6.7620 magn= -0.0002 + atom 2 (R=0.144) charge= 6.7620 magn= -0.0002 + atom 3 (R=0.144) charge= 6.7620 magn= -0.0002 + atom 4 (R=0.144) charge= 6.7620 magn= -0.0002 + atom 5 (R=0.144) charge= 6.7609 magn= -0.0004 + atom 6 (R=0.144) charge= 6.7621 magn= -0.0004 + atom 7 (R=0.144) charge= 6.7607 magn= -0.0002 + atom 8 (R=0.127) charge= 0.0632 magn= -0.0000 + atom 9 (R=0.127) charge= 0.0632 magn= -0.0000 + atom 10 (R=0.127) charge= 0.0573 magn= -0.0004 + atom 11 (R=0.127) charge= 0.0573 magn= -0.0004 + atom 12 (R=0.127) charge= 0.0650 magn= 0.0025 + atom 13 (R=0.127) charge= 0.0650 magn= 0.0025 + atom 14 (R=0.127) charge= 0.0650 magn= 0.0025 + atom 15 (R=0.127) charge= 0.0650 magn= 0.0025 + atom 16 (R=0.062) charge= 3.4733 magn= 0.3072 + atom 17 (R=0.062) charge= 3.4733 magn= 0.3072 + + total cpu time spent up to now is 9.0 secs + + End of self-consistent calculation + + ------ SPIN UP ------------ + + + k = 0.0000 0.0000 0.0000 ( 15117 PWs) bands (ev): + + -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 + -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 + -2.3922 -2.3450 -2.3353 -2.0479 -2.0438 -2.0362 -2.0256 -1.9995 + -1.9886 -1.9702 -1.9667 -1.9577 -1.9487 -1.9451 -1.7809 -1.7597 + -1.7584 -0.7667 0.3091 3.2231 4.8325 4.8395 4.9879 5.5551 + 5.6900 5.8517 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + + ------ SPIN DOWN ---------- + + + k = 0.0000 0.0000 0.0000 ( 15117 PWs) bands (ev): + + -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 + -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 + -2.3873 -2.3428 -2.3350 -2.0483 -2.0440 -2.0363 -2.0259 -1.9997 + -1.9888 -1.9702 -1.9670 -1.9579 -1.9489 -1.9456 -1.7809 -1.7583 + -1.7582 0.6473 1.0325 3.2390 4.8387 4.8473 4.9953 5.5759 + 5.6957 5.8596 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 0.9774 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + + the Fermi energy is 0.8399 ev + +! total energy = -307.71821920 Ry + estimated scf accuracy < 0.00000025 Ry + smearing contrib. (-TS) = -0.00076021 Ry + internal energy E=F+TS = -307.71745898 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -158.32646024 Ry + hartree contribution = 102.70900029 Ry + xc contribution = -87.85029684 Ry + ewald contribution = -164.24970219 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.06 Bohr mag/cell + + convergence has been achieved in 17 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 2 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 4 type 2 force = -0.00000000 0.00000000 -0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = -0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 -0.00078673 0.00000000 + atom 9 type 1 force = 0.00000000 0.00078673 0.00000000 + atom 10 type 1 force = 0.00000000 0.00525907 -0.00000000 + atom 11 type 1 force = -0.00000000 -0.00525907 -0.00000000 + atom 12 type 1 force = -0.00100885 -0.00000000 0.00287221 + atom 13 type 1 force = 0.00100885 0.00000000 0.00287221 + atom 14 type 1 force = 0.00100885 0.00000000 -0.00287221 + atom 15 type 1 force = -0.00100885 0.00000000 -0.00287221 + atom 16 type 3 force = -0.00000000 0.00000000 0.04959854 + atom 17 type 3 force = 0.00000000 0.00000000 -0.04959854 + The non-local contrib. to forces + atom 1 type 2 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 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = -0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = -0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 -0.00026455 0.00000000 + atom 9 type 1 force = 0.00000000 0.00026455 0.00000000 + atom 10 type 1 force = 0.00000000 -0.00002015 0.00000000 + atom 11 type 1 force = 0.00000000 0.00002015 0.00000000 + atom 12 type 1 force = -0.00020349 0.00000000 0.00054661 + atom 13 type 1 force = 0.00020349 0.00000000 0.00054661 + atom 14 type 1 force = 0.00020349 -0.00000000 -0.00054661 + atom 15 type 1 force = -0.00020349 0.00000000 -0.00054661 + atom 16 type 3 force = -0.00000000 0.00000000 -2.39304665 + atom 17 type 3 force = 0.00000000 0.00000000 2.39304665 + The ionic contribution to forces + atom 1 type 2 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 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 + atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 + atom 6 type 2 force = -0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 -0.00000000 -0.00000000 + atom 8 type 1 force = 0.00000000 0.02061119 -0.00000000 + atom 9 type 1 force = 0.00000000 -0.02061119 -0.00000000 + atom 10 type 1 force = 0.00000000 -0.20614450 -0.00000000 + atom 11 type 1 force = -0.00000000 0.20614450 0.00000000 + atom 12 type 1 force = -0.18885493 0.00000000 0.12389565 + atom 13 type 1 force = 0.18885493 -0.00000000 0.12389565 + atom 14 type 1 force = 0.18885493 -0.00000000 -0.12389565 + atom 15 type 1 force = -0.18885493 0.00000000 -0.12389565 + atom 16 type 3 force = 0.00000000 -0.00000000 9.64976356 + atom 17 type 3 force = -0.00000000 0.00000000 -9.64976356 + The local contribution to forces + atom 1 type 2 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 4 type 2 force = -0.00000000 0.00000000 -0.00000000 + atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 + atom 6 type 2 force = -0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = -0.00000000 -0.00000000 0.00000000 + atom 8 type 1 force = -0.00000000 -0.02053781 -0.00000000 + atom 9 type 1 force = 0.00000000 0.02053781 0.00000000 + atom 10 type 1 force = -0.00000000 0.21483912 -0.00000000 + atom 11 type 1 force = -0.00000000 -0.21483912 0.00000000 + atom 12 type 1 force = 0.18646909 0.00000000 -0.12252336 + atom 13 type 1 force = -0.18646909 -0.00000000 -0.12252336 + atom 14 type 1 force = -0.18646909 -0.00000000 0.12252336 + atom 15 type 1 force = 0.18646909 0.00000000 0.12252336 + atom 16 type 3 force = -0.00000000 -0.00000000 -7.20652772 + atom 17 type 3 force = 0.00000000 0.00000000 7.20652772 + The core correction contribution to forces + atom 1 type 2 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 4 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = -0.00000000 -0.00059266 -0.00000000 + atom 9 type 1 force = -0.00000000 0.00059266 0.00000000 + atom 10 type 1 force = -0.00000000 -0.00342317 0.00000000 + atom 11 type 1 force = -0.00000000 0.00342317 0.00000000 + atom 12 type 1 force = 0.00157304 -0.00000000 0.00095654 + atom 13 type 1 force = -0.00157304 -0.00000000 0.00095654 + atom 14 type 1 force = -0.00157304 -0.00000000 -0.00095654 + atom 15 type 1 force = 0.00157304 -0.00000000 -0.00095654 + atom 16 type 3 force = 0.00000000 0.00000000 0.00000000 + atom 17 type 3 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 2 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 4 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 3 force = 0.00000000 0.00000000 0.00000000 + atom 17 type 3 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 2 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 4 type 2 force = 0.00000000 -0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 + atom 6 type 2 force = -0.00000000 -0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 0.00000000 -0.00000000 + atom 8 type 1 force = -0.00000000 -0.00000290 -0.00000000 + atom 9 type 1 force = 0.00000000 0.00000290 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000777 -0.00000000 + atom 11 type 1 force = -0.00000000 -0.00000777 0.00000000 + atom 12 type 1 force = 0.00000745 0.00000000 -0.00000323 + atom 13 type 1 force = -0.00000745 -0.00000000 -0.00000323 + atom 14 type 1 force = -0.00000745 -0.00000000 0.00000323 + atom 15 type 1 force = 0.00000745 0.00000000 0.00000323 + atom 16 type 3 force = 0.00000000 -0.00000000 -0.00059064 + atom 17 type 3 force = -0.00000000 0.00000000 0.00059064 + + Total force = 0.070807 Total SCF correction = 0.000836 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -57.69 + -0.00038930 0.00000000 -0.00000000 -57.27 0.00 -0.00 + 0.00000000 -0.00045991 0.00000000 0.00 -67.66 0.00 + -0.00000000 0.00000000 -0.00032724 -0.00 0.00 -48.14 + + kinetic stress (kbar) 3399.27 0.00 0.00 + -0.00 3532.30 -0.00 + 0.00 0.00 3252.86 + + local stress (kbar) -4258.41 0.00 0.00 + 0.00 -4496.35 0.00 + 0.00 0.00 -5824.38 + + nonloc. stress (kbar) 3037.40 0.00 -0.00 + 0.00 3034.16 0.00 + 0.00 0.00 3038.36 + + hartree stress (kbar) 1194.42 0.00 0.00 + 0.00 1269.58 -0.00 + 0.00 -0.00 1804.48 + + exc-cor stress (kbar) 453.74 0.00 0.00 + 0.00 454.22 -0.00 + 0.00 -0.00 457.00 + + corecor stress (kbar) -1232.61 0.00 0.00 + 0.00 -1231.54 -0.00 + 0.00 -0.00 -1231.51 + + ewald stress (kbar) -2651.07 -0.00 -0.00 + -0.00 -2630.01 -0.00 + -0.00 -0.00 -1544.95 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + MDB stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + 3D-RISM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + Writing all to output data dir /tmp/ceresoli/superox.save/ + + init_run : 0.87s CPU 0.89s WALL ( 1 calls) + electrons : 7.86s CPU 8.05s WALL ( 1 calls) + forces : 0.36s CPU 0.37s WALL ( 1 calls) + stress : 0.98s CPU 1.03s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.35s CPU 0.36s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls) + wfcinit:wfcr : 0.33s CPU 0.34s WALL ( 2 calls) + potinit : 0.23s CPU 0.24s WALL ( 1 calls) + hinit0 : 0.28s CPU 0.28s WALL ( 1 calls) + + Called by electrons: + c_bands : 5.77s CPU 5.91s WALL ( 17 calls) + sum_band : 1.02s CPU 1.05s WALL ( 17 calls) + v_of_rho : 0.86s CPU 0.88s WALL ( 18 calls) + v_h : 0.02s CPU 0.02s WALL ( 18 calls) + v_xc : 0.93s CPU 0.96s WALL ( 20 calls) + mix_rho : 0.21s CPU 0.21s WALL ( 17 calls) + + Called by c_bands: + init_us_2 : 0.08s CPU 0.08s WALL ( 74 calls) + init_us_2:cp : 0.08s CPU 0.08s WALL ( 74 calls) + cegterg : 5.57s CPU 5.71s WALL ( 34 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 17 calls) + sum_band:loo : 0.94s CPU 0.96s WALL ( 17 calls) + sum_band:buf : 0.01s CPU 0.01s WALL ( 34 calls) + sum_band:ini : 0.03s CPU 0.03s WALL ( 34 calls) + + Called by *egterg: + cdiaghg : 0.18s CPU 0.18s WALL ( 165 calls) + cegterg:over : 0.24s CPU 0.24s WALL ( 131 calls) + cegterg:upda : 0.14s CPU 0.14s WALL ( 131 calls) + cegterg:last : 0.24s CPU 0.24s WALL ( 70 calls) + h_psi : 4.97s CPU 5.10s WALL ( 167 calls) + g_psi : 0.02s CPU 0.02s WALL ( 131 calls) + + Called by h_psi: + h_psi:calbec : 0.24s CPU 0.25s WALL ( 167 calls) + vloc_psi : 4.43s CPU 4.55s WALL ( 167 calls) + add_vuspsi : 0.28s CPU 0.28s WALL ( 167 calls) + + General routines + calbec : 0.26s CPU 0.27s WALL ( 177 calls) + fft : 0.32s CPU 0.35s WALL ( 382 calls) + ffts : 0.03s CPU 0.03s WALL ( 34 calls) + fftw : 4.89s CPU 5.02s WALL ( 8748 calls) + + Parallel routines + + PWSCF : 10.16s CPU 10.46s WALL + + + This run was terminated on: 12: 0:51 29May2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/EPR/GTENSOR.txt b/tests/EPR/GTENSOR.txt index 910ba29..78795ef 100644 --- a/tests/EPR/GTENSOR.txt +++ b/tests/EPR/GTENSOR.txt @@ -1,24 +1,24 @@ Delta g-tensors from GIPAW output: (SOO a la Paratec): - 240.94 -0.01 -0.04 - -0.04 4327.24 -0.03 - -0.04 -0.06 98138.08 + 240.91 -0.01 -0.04 + -0.03 4327.20 -0.03 + -0.04 -0.06 98138.07 (SOO as in Eq.(7)): - 247.21 -0.01 -0.04 - -0.04 4394.48 -0.03 + 247.18 -0.01 -0.04 + -0.03 4394.44 -0.03 -0.04 -0.06 99220.49 using g_e = 2.00231930436182 Diagonal + principal components (cartesian): (SOO a la Paratec): - 2.002560 => [1. 0.000006 0. ] - 2.006647 => [-0.000006 1. 0. ] + 2.002560 => [1. 0.000005 0. ] + 2.006647 => [-0.000005 1. 0. ] 2.100457 => [-0. -0. 1.] (SOO as in Eq.(7)): - 2.002567 => [1. 0.000006 0. ] - 2.006714 => [-0.000006 1. 0. ] + 2.002566 => [1. 0.000005 0. ] + 2.006714 => [-0.000005 1. 0. ] 2.101540 => [-0. -0. 1.] diff --git a/tests/EPR/KCl_O2-gtensor.out_4cpu b/tests/EPR/KCl_O2-gtensor.out_4cpu index dcbc4e9..1e1ecb1 100644 --- a/tests/EPR/KCl_O2-gtensor.out_4cpu +++ b/tests/EPR/KCl_O2-gtensor.out_4cpu @@ -1,5 +1,5 @@ - Program GIPAW v.7.1 starts on 24Jun2022 at 11: 0:26 + Program GIPAW v.7.2 starts on 29May2023 at 12: 0:51 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 - 6711 MiB available memory on the printing compute node when the environment starts + 28318 MiB available memory on the printing compute node when the environment starts - ***** This is GIPAW git revision d048977048ca6a7520a0e1437018bc54e008916a ***** + ***** 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. ***** @@ -121,7 +121,7 @@ k-point: 2 nbnd_occ= 35 - q-space interpolation up to 44.00 Rydberg + q-space interpolation up to 48.00 Rydberg GIPAW job: g_tensor @@ -168,7 +168,7 @@ cgsolve_all iterations 32 anorm= 0.60E-07 compute_u_kq: q = ( 0.0272, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 50.5 + ethr = 1.00E-14, avg # of iterations = 50.7 eigenvalues at k: -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 @@ -188,7 +188,7 @@ cgsolve_all iterations 39 anorm= 0.67E-07 compute_u_kq: q = ( -0.0272, 0.0000, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 50.2 + ethr = 1.00E-14, avg # of iterations = 50.8 eigenvalues at k: -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 @@ -248,7 +248,7 @@ cgsolve_all iterations 44 anorm= 0.67E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0272) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 51.6 + ethr = 1.00E-14, avg # of iterations = 51.7 eigenvalues at k: -23.2595 -14.8501 -13.7831 -13.7076 -13.6614 -13.6439 -13.6430 -13.6205 -13.6050 -5.9752 -5.5518 -4.5520 -2.7367 -2.6495 -2.6229 -2.6103 @@ -287,10 +287,10 @@ cgsolve_all iterations 45 anorm= 0.73E-07 cgsolve_all iterations 35 anorm= 0.73E-07 - k-point # 2 of 2 pool # 1 cpu time: 104.6 + k-point # 2 of 2 pool # 1 cpu time: 81.2 compute_u_kq: q = ( 0.0000, 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: -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 @@ -370,7 +370,7 @@ cgsolve_all iterations 44 anorm= 0.66E-07 compute_u_kq: q = ( 0.0000, -0.0272, 0.0000) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 47.3 + ethr = 1.00E-14, avg # of iterations = 47.1 eigenvalues at k: -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 @@ -390,7 +390,7 @@ cgsolve_all iterations 44 anorm= 0.67E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0272) Rotating WFCS - ethr = 1.00E-14, avg # of iterations = 44.4 + ethr = 1.00E-14, avg # of iterations = 47.5 eigenvalues at k: -22.5952 -13.9574 -13.7835 -13.7079 -13.6617 -13.6441 -13.6433 -13.6207 -13.6054 -5.6000 -4.2757 -4.0702 -2.7367 -2.6490 -2.6099 -2.6078 @@ -432,9 +432,9 @@ End of magnetic susceptibility calculation f-sum rule (1st term): - -70.6644 -0.0000 0.0000 + -70.6644 -0.0000 -0.0000 -0.0000 -70.5409 -0.0000 - 0.0000 -0.0000 -70.3507 + -0.0000 -0.0000 -70.3507 f-sum rule (2nd term): 0.0000 0.0000 0.0000 @@ -442,37 +442,37 @@ 0.0000 0.0000 0.0000 f-sum rule (should be -69.0000): - -70.6644 -0.0000 0.0000 + -70.6644 -0.0000 -0.0000 -0.0000 -70.5409 -0.0000 - 0.0000 -0.0000 -70.3507 + -0.0000 -0.0000 -70.3507 chi_bare pGv (HH) in paratec units: - -58.090380 0.001747 0.003527 - 0.017267 -58.551075 0.013583 - -0.000383 0.007035 -30.267435 + -58.090199 0.001326 0.003526 + 0.016840 -58.551066 0.013581 + -0.000374 0.007039 -30.267236 - -58.090380 0.000000 -0.000000 - 0.000000 -58.551075 -0.000000 - 0.000000 -0.000000 -30.267435 + -58.090199 0.000000 0.000000 + -0.000000 -58.551066 -0.000000 + 0.000000 -0.000000 -30.267236 chi_bare vGv (VV) in paratec units: - -49.999625 0.004079 0.004399 - 0.011875 -52.478171 0.009842 - 0.001427 0.009688 -21.829273 + -49.999515 0.003827 0.004399 + 0.011622 -52.478162 0.009839 + 0.001433 0.009689 -21.829141 - -49.999625 0.000000 -0.000000 - -0.000000 -52.478171 -0.000000 - 0.000000 -0.000000 -21.829273 + -49.999515 -0.000000 0.000000 + 0.000000 -52.478162 0.000000 + 0.000000 0.000000 -21.829141 chi_bare pGv (HH) in 10^{-6} cm^3/mol: - -276.0510 0.0000 -0.0000 - 0.0000 -278.2402 -0.0000 - 0.0000 -0.0000 -143.8337 + -276.0501 0.0000 0.0000 + -0.0000 -278.2402 -0.0000 + 0.0000 -0.0000 -143.8328 chi_bare vGv (VV) in 10^{-6} cm^3/mol: - -237.6029 0.0000 -0.0000 - -0.0000 -249.3812 -0.0000 - 0.0000 -0.0000 -103.7348 + -237.6024 -0.0000 0.0000 + 0.0000 -249.3812 0.0000 + 0.0000 0.0000 -103.7341 (RHO,ZETA) => (RHO_UP,RHO_DOWN) @@ -483,8 +483,8 @@ Relativistic mass correction gipaw: -45.40 Delta_g SO - bare term: - 86.92 0.00 0.00 - 0.00 1780.78 0.00 + 86.91 0.00 -0.00 + 0.00 1780.77 0.00 0.00 -0.00 26668.93 @@ -495,32 +495,32 @@ Delta_g SO - paragnetic term: - 442.51 -0.01 -0.04 - -0.04 2947.71 -0.03 + 442.48 -0.01 -0.04 + -0.03 2947.67 -0.03 -0.04 -0.06 73848.28 Delta_g SOO - a la Paratec: - 19.96 0.00 -0.00 - 0.00 -99.43 -0.00 + 19.96 -0.00 0.00 + -0.00 -99.43 -0.00 0.00 0.00 -2077.10 Delta_g SOO - Eq.(7): - 26.23 0.00 0.00 + 26.23 -0.00 -0.00 -0.00 -32.19 0.00 0.00 -0.00 -994.68 Delta_g total (SOO a la Paratec): --------------------------------------- - 240.94 -0.01 -0.04 - -0.04 4327.24 -0.03 - -0.04 -0.06 98138.08 + 240.91 -0.01 -0.04 + -0.03 4327.20 -0.03 + -0.04 -0.06 98138.07 Delta_g total (SOO as in Eq.(7)): --------------------------------------- - 247.21 -0.01 -0.04 - -0.04 4394.48 -0.03 + 247.18 -0.01 -0.04 + -0.03 4394.44 -0.03 -0.04 -0.06 99220.49 @@ -528,37 +528,37 @@ gipaw_setup : 0.05s CPU 0.05s WALL ( 1 calls) Linear response - greenf : 86.58s CPU 89.01s WALL ( 42 calls) - cgsolve : 85.99s CPU 88.42s WALL ( 42 calls) - ch_psi : 81.24s CPU 83.60s WALL ( 1517 calls) - h_psiq : 66.45s CPU 68.70s WALL ( 1517 calls) + greenf : 87.39s CPU 89.75s WALL ( 42 calls) + cgsolve : 86.99s CPU 89.36s WALL ( 42 calls) + ch_psi : 85.03s CPU 87.38s WALL ( 1517 calls) + h_psiq : 76.93s CPU 79.22s WALL ( 1517 calls) Apply operators - h_psi : 131.10s CPU 134.30s WALL ( 26827 calls) - apply_vel : 1.41s CPU 1.48s WALL ( 42 calls) + h_psi : 119.57s CPU 122.91s WALL ( 26937 calls) + apply_vel : 0.83s CPU 0.87s WALL ( 42 calls) Induced current - j_para : 7.73s CPU 7.95s WALL ( 24 calls) - biot_savart : 0.06s CPU 0.06s WALL ( 1 calls) + j_para : 6.64s CPU 6.74s WALL ( 24 calls) + biot_savart : 0.02s CPU 0.04s WALL ( 1 calls) Other routines General routines - calbec : 49.24s CPU 49.94s WALL ( 55325 calls) - fft : 0.07s CPU 0.07s WALL ( 66 calls) - fftw : 74.63s CPU 76.89s WALL ( 170170 calls) - davcio : 0.02s CPU 0.03s WALL ( 32 calls) + calbec : 21.11s CPU 21.50s WALL ( 55544 calls) + fft : 0.05s CPU 0.07s WALL ( 66 calls) + fftw : 99.27s CPU 102.07s WALL ( 170472 calls) + davcio : 0.02s CPU 0.02s WALL ( 32 calls) Parallel routines - fft_scatter : 17.80s CPU 18.40s WALL ( 170236 calls) + fft_scatter : 13.32s CPU 13.76s WALL ( 170538 calls) Plugins - GIPAW : 3m19.84s CPU 3m24.12s WALL + GIPAW : 2m33.62s CPU 2m37.60s WALL - This run was terminated on: 11: 3:50 24Jun2022 + This run was terminated on: 12: 3:29 29May2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/EPR/KCl_O2-hyperfine.out_4cpu b/tests/EPR/KCl_O2-hyperfine.out_4cpu index 302a8a6..a817152 100644 --- a/tests/EPR/KCl_O2-hyperfine.out_4cpu +++ b/tests/EPR/KCl_O2-hyperfine.out_4cpu @@ -1,5 +1,5 @@ - Program GIPAW v.7.1 starts on 24Jun2022 at 11: 3:50 + Program GIPAW v.7.2 starts on 29May2023 at 12: 3:29 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 - 5958 MiB available memory on the printing compute node when the environment starts + 28295 MiB available memory on the printing compute node when the environment starts - ***** This is GIPAW git revision d048977048ca6a7520a0e1437018bc54e008916a ***** + ***** 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. ***** @@ -123,7 +123,7 @@ k-point: 2 nbnd_occ= 35 - q-space interpolation up to 44.00 Rydberg + q-space interpolation up to 48.00 Rydberg GIPAW job: hyperfine @@ -429,16 +429,16 @@ Cl 4 -0.147400 0.244749 -0.083500 Cl 5 -0.289079 0.000000 0.000000 - Cl 5 0.000000 -0.270302 -0.000000 - Cl 5 0.000000 -0.000000 0.559381 + Cl 5 0.000000 -0.270302 0.000000 + Cl 5 0.000000 0.000000 0.559381 Cl 6 0.459688 0.000000 0.000000 Cl 6 0.000000 -0.223268 0.000000 Cl 6 0.000000 0.000000 -0.236420 - Cl 7 0.010650 -0.000000 0.000000 + Cl 7 0.010650 -0.000000 -0.000000 Cl 7 -0.000000 -0.015899 -0.000000 - Cl 7 0.000000 -0.000000 0.005249 + Cl 7 -0.000000 -0.000000 0.005249 K 8 -0.016337 0.000000 0.000000 K 8 0.000000 0.016520 -0.000000 @@ -448,36 +448,36 @@ K 9 0.000000 0.016520 -0.000000 K 9 -0.000000 -0.000000 -0.000183 - K 10 -0.361382 0.000000 -0.000000 + K 10 -0.361382 0.000000 0.000000 K 10 0.000000 0.693265 0.000000 - K 10 -0.000000 0.000000 -0.331883 + K 10 0.000000 0.000000 -0.331883 - K 11 -0.361382 0.000000 -0.000000 - K 11 0.000000 0.693265 0.000000 + K 11 -0.361382 -0.000000 -0.000000 + K 11 -0.000000 0.693265 0.000000 K 11 -0.000000 0.000000 -0.331883 K 12 0.355216 0.000000 -0.730519 - K 12 0.000000 -0.516358 -0.000000 - K 12 -0.730519 -0.000000 0.161142 + K 12 0.000000 -0.516358 0.000000 + K 12 -0.730519 0.000000 0.161142 - K 13 0.355216 -0.000000 0.730519 - K 13 -0.000000 -0.516358 -0.000000 - K 13 0.730519 -0.000000 0.161142 + K 13 0.355216 0.000000 0.730519 + K 13 0.000000 -0.516358 0.000000 + K 13 0.730519 0.000000 0.161142 - K 14 0.355216 -0.000000 -0.730519 - K 14 -0.000000 -0.516358 -0.000000 - K 14 -0.730519 -0.000000 0.161142 + K 14 0.355216 0.000000 -0.730519 + K 14 0.000000 -0.516358 0.000000 + K 14 -0.730519 0.000000 0.161142 - K 15 0.355216 0.000000 0.730519 - K 15 0.000000 -0.516358 -0.000000 - K 15 0.730519 -0.000000 0.161142 + K 15 0.355216 -0.000000 0.730519 + K 15 -0.000000 -0.516358 0.000000 + K 15 0.730519 0.000000 0.161142 - O 16 -80.706604 0.000000 0.000000 - O 16 0.000000 39.484056 0.000000 - O 16 0.000000 0.000000 41.222548 + O 16 -80.706604 -0.000000 -0.000000 + O 16 -0.000000 39.484056 0.000000 + O 16 -0.000000 0.000000 41.222548 - O 17 -80.706604 0.000000 0.000000 - O 17 0.000000 39.484056 0.000000 + O 17 -80.706604 -0.000000 0.000000 + O 17 -0.000000 39.484056 0.000000 O 17 0.000000 0.000000 41.222548 ----- GIPAW term ----- @@ -637,54 +637,54 @@ Cl 5 -0.187443 0.000000 -0.000000 Cl 5 0.000000 -0.174265 0.000000 - Cl 5 0.000000 0.000000 0.361707 + Cl 5 -0.000000 0.000000 0.361707 - Cl 6 0.141050 -0.000000 0.000000 + Cl 6 0.141050 0.000000 -0.000000 Cl 6 0.000000 -0.069285 0.000000 - Cl 6 0.000000 0.000000 -0.071765 + Cl 6 -0.000000 0.000000 -0.071765 - Cl 7 -0.090717 -0.000000 0.000000 - Cl 7 -0.000000 0.062137 -0.000000 - Cl 7 0.000000 -0.000000 0.028580 + Cl 7 -0.090717 0.000000 -0.000000 + Cl 7 0.000000 0.062137 0.000000 + Cl 7 -0.000000 0.000000 0.028580 - K 8 -0.012308 -0.000000 0.000000 - K 8 0.000000 0.019709 -0.000000 - K 8 -0.000000 0.000000 -0.007402 + K 8 -0.012308 0.000000 -0.000000 + K 8 0.000000 0.019709 0.000000 + K 8 0.000000 -0.000000 -0.007402 - K 9 -0.012308 0.000000 -0.000000 + K 9 -0.012308 -0.000000 0.000000 K 9 0.000000 0.019709 0.000000 - K 9 -0.000000 0.000000 -0.007402 + K 9 0.000000 -0.000000 -0.007402 K 10 -0.250478 -0.000000 0.000000 - K 10 0.000000 0.579737 0.000000 - K 10 -0.000000 0.000000 -0.329259 + K 10 0.000000 0.579737 -0.000000 + K 10 0.000000 -0.000000 -0.329259 - K 11 -0.250478 0.000000 -0.000000 - K 11 0.000000 0.579737 0.000000 - K 11 -0.000000 0.000000 -0.329259 + K 11 -0.250478 -0.000000 0.000000 + K 11 -0.000000 0.579737 -0.000000 + K 11 0.000000 -0.000000 -0.329259 - K 12 1.151269 -0.000000 -2.249201 - K 12 -0.000000 -1.576815 -0.000000 + K 12 1.151269 0.000000 -2.249201 + K 12 0.000000 -1.576815 0.000000 K 12 -2.249201 -0.000000 0.425546 K 13 1.151269 0.000000 2.249201 - K 13 -0.000000 -1.576815 -0.000000 - K 13 2.249201 0.000000 0.425546 + K 13 0.000000 -1.576815 -0.000000 + K 13 2.249201 -0.000000 0.425546 K 14 1.151269 -0.000000 -2.249201 - K 14 -0.000000 -1.576815 -0.000000 - K 14 -2.249201 0.000000 0.425546 + K 14 0.000000 -1.576815 -0.000000 + K 14 -2.249201 -0.000000 0.425546 K 15 1.151269 -0.000000 2.249201 - K 15 0.000000 -1.576815 0.000000 + K 15 -0.000000 -1.576815 0.000000 K 15 2.249201 0.000000 0.425546 O 16 -144.834035 0.000000 0.000000 O 16 0.000000 69.248872 0.000000 - O 16 -0.000000 0.000000 75.585163 + O 16 0.000000 -0.000000 75.585163 O 17 -144.834035 -0.000000 0.000000 - O 17 0.000000 69.248872 0.000000 + O 17 0.000000 69.248872 -0.000000 O 17 0.000000 -0.000000 75.585163 @@ -705,57 +705,57 @@ Cl 4 Ayy= -0.1800 axis=( -0.697696 -0.664599 0.267450) Cl 4 Azz= 0.3363 axis=( 0.554655 -0.737403 -0.385480) - Cl 5 Axx= -0.1743 axis=( 0.000000 -1.000000 0.000000) - Cl 5 Ayy= -0.1874 axis=( 1.000000 0.000000 0.000000) - Cl 5 Azz= 0.3617 axis=( -0.000000 0.000000 1.000000) + Cl 5 Axx= -0.1743 axis=( -0.000000 -1.000000 0.000000) + Cl 5 Ayy= -0.1874 axis=( 1.000000 -0.000000 0.000000) + Cl 5 Azz= 0.3617 axis=( 0.000000 0.000000 1.000000) - Cl 6 Axx= -0.0693 axis=( 0.000000 -1.000000 0.000000) - Cl 6 Ayy= -0.0718 axis=( 0.000000 0.000000 1.000000) - Cl 6 Azz= 0.1410 axis=( -1.000000 0.000000 0.000000) + Cl 6 Axx= -0.0693 axis=( 0.000000 1.000000 0.000000) + Cl 6 Ayy= -0.0718 axis=( -0.000000 0.000000 -1.000000) + Cl 6 Azz= 0.1410 axis=( -1.000000 -0.000000 0.000000) - Cl 7 Axx= 0.0286 axis=( -0.000000 -0.000000 -1.000000) - Cl 7 Ayy= 0.0621 axis=( -0.000000 1.000000 -0.000000) - Cl 7 Azz= -0.0907 axis=( -1.000000 -0.000000 0.000000) + Cl 7 Axx= 0.0286 axis=( 0.000000 0.000000 -1.000000) + Cl 7 Ayy= 0.0621 axis=( 0.000000 1.000000 0.000000) + Cl 7 Azz= -0.0907 axis=( -1.000000 0.000000 -0.000000) - K 8 Axx= -0.0074 axis=( -0.000000 -0.000000 -1.000000) - K 8 Ayy= -0.0123 axis=( 1.000000 -0.000000 -0.000000) - K 8 Azz= 0.0197 axis=( 0.000000 1.000000 -0.000000) + K 8 Axx= -0.0074 axis=( 0.000000 0.000000 1.000000) + K 8 Ayy= -0.0123 axis=( 1.000000 0.000000 0.000000) + K 8 Azz= 0.0197 axis=( 0.000000 1.000000 0.000000) - K 9 Axx= -0.0074 axis=( -0.000000 -0.000000 1.000000) - K 9 Ayy= -0.0123 axis=( -1.000000 0.000000 -0.000000) - K 9 Azz= 0.0197 axis=( -0.000000 -1.000000 -0.000000) + K 9 Axx= -0.0074 axis=( 0.000000 0.000000 1.000000) + K 9 Ayy= -0.0123 axis=( -1.000000 -0.000000 0.000000) + K 9 Azz= 0.0197 axis=( -0.000000 -1.000000 0.000000) - K 10 Axx= -0.2505 axis=( 1.000000 0.000000 0.000000) - K 10 Ayy= -0.3293 axis=( 0.000000 0.000000 -1.000000) - K 10 Azz= 0.5797 axis=( 0.000000 1.000000 0.000000) + K 10 Axx= -0.2505 axis=( -1.000000 -0.000000 -0.000000) + K 10 Ayy= -0.3293 axis=( -0.000000 0.000000 1.000000) + K 10 Azz= 0.5797 axis=( -0.000000 -1.000000 0.000000) - K 11 Axx= -0.2505 axis=( 1.000000 -0.000000 -0.000000) - K 11 Ayy= -0.3293 axis=( -0.000000 0.000000 -1.000000) - K 11 Azz= 0.5797 axis=( 0.000000 1.000000 0.000000) + K 11 Axx= -0.2505 axis=( -1.000000 -0.000000 -0.000000) + K 11 Ayy= -0.3293 axis=( -0.000000 0.000000 1.000000) + K 11 Azz= 0.5797 axis=( -0.000000 1.000000 -0.000000) - K 12 Axx= -1.4899 axis=( 0.648356 -0.000000 0.761338) - K 12 Ayy= -1.5768 axis=( 0.000000 1.000000 0.000000) - K 12 Azz= 3.0667 axis=( -0.761338 0.000000 0.648356) + K 12 Axx= -1.4899 axis=( -0.648356 0.000000 -0.761338) + K 12 Ayy= -1.5768 axis=( 0.000000 -1.000000 0.000000) + K 12 Azz= 3.0667 axis=( 0.761338 0.000000 -0.648356) - K 13 Axx= -1.4899 axis=( 0.648356 0.000000 -0.761338) - K 13 Ayy= -1.5768 axis=( 0.000000 -1.000000 0.000000) + K 13 Axx= -1.4899 axis=( -0.648356 -0.000000 0.761338) + K 13 Ayy= -1.5768 axis=( 0.000000 -1.000000 -0.000000) K 13 Azz= 3.0667 axis=( 0.761338 0.000000 0.648356) K 14 Axx= -1.4899 axis=( 0.648356 -0.000000 0.761338) K 14 Ayy= -1.5768 axis=( 0.000000 1.000000 0.000000) - K 14 Azz= 3.0667 axis=( -0.761338 0.000000 0.648356) + K 14 Azz= 3.0667 axis=( -0.761338 -0.000000 0.648356) - K 15 Axx= -1.4899 axis=( 0.648356 0.000000 -0.761338) - K 15 Ayy= -1.5768 axis=( 0.000000 -1.000000 0.000000) - K 15 Azz= 3.0667 axis=( 0.761338 0.000000 0.648356) + K 15 Axx= -1.4899 axis=( -0.648356 0.000000 0.761338) + K 15 Ayy= -1.5768 axis=( 0.000000 1.000000 -0.000000) + K 15 Azz= 3.0667 axis=( -0.761338 0.000000 -0.648356) - O 16 Axx= 69.2489 axis=( 0.000000 1.000000 -0.000000) - O 16 Ayy= 75.5852 axis=( -0.000000 0.000000 1.000000) - O 16 Azz= -144.8340 axis=( -1.000000 0.000000 -0.000000) + O 16 Axx= 69.2489 axis=( 0.000000 -1.000000 0.000000) + O 16 Ayy= 75.5852 axis=( 0.000000 0.000000 1.000000) + O 16 Azz= -144.8340 axis=( 1.000000 -0.000000 0.000000) - O 17 Axx= 69.2489 axis=( 0.000000 -1.000000 0.000000) - O 17 Ayy= 75.5852 axis=( 0.000000 0.000000 1.000000) - O 17 Azz= -144.8340 axis=( 1.000000 -0.000000 0.000000) + O 17 Axx= 69.2489 axis=( 0.000000 1.000000 0.000000) + O 17 Ayy= 75.5852 axis=( -0.000000 0.000000 -1.000000) + O 17 Azz= -144.8340 axis=( -1.000000 -0.000000 0.000000) ISOTROPIC (FERMI-CONTACT) COUPLINGS WITHOUT ZORA: @@ -801,7 +801,7 @@ O 17 -1.628306 -64.717624 50.792954 -15.552976 Initialization: - gipaw_setup : 0.05s CPU 0.06s WALL ( 1 calls) + gipaw_setup : 0.05s CPU 0.05s WALL ( 1 calls) Linear response @@ -810,26 +810,26 @@ Induced current Other routines - hyperfine : 5.63s CPU 5.74s WALL ( 1 calls) - core_relax : 5.42s CPU 5.51s WALL ( 1 calls) + hyperfine : 5.35s CPU 5.41s WALL ( 1 calls) + core_relax : 5.20s CPU 5.24s WALL ( 1 calls) General routines - calbec : 0.22s CPU 0.22s WALL ( 38 calls) - fft : 0.07s CPU 0.09s WALL ( 54 calls) + calbec : 0.21s CPU 0.21s WALL ( 38 calls) + fft : 0.07s CPU 0.08s WALL ( 54 calls) ffts : 0.00s CPU 0.00s WALL ( 2 calls) - fftw : 0.04s CPU 0.05s WALL ( 84 calls) - davcio : 0.02s CPU 0.03s WALL ( 42 calls) + fftw : 0.03s CPU 0.05s WALL ( 84 calls) + davcio : 0.02s CPU 0.02s WALL ( 42 calls) Parallel routines - fft_scatter : 0.06s CPU 0.06s WALL ( 140 calls) + fft_scatter : 0.04s CPU 0.05s WALL ( 140 calls) Plugins - GIPAW : 6.18s CPU 6.33s WALL + GIPAW : 5.83s CPU 5.93s WALL - This run was terminated on: 11: 3:57 24Jun2022 + This run was terminated on: 12: 3:35 29May2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/EPR/KCl_O2-scf.out_4cpu b/tests/EPR/KCl_O2-scf.out_4cpu index 8abaa2a..b5a49f9 100644 --- a/tests/EPR/KCl_O2-scf.out_4cpu +++ b/tests/EPR/KCl_O2-scf.out_4cpu @@ -1,5 +1,5 @@ - Program PWSCF v.7.1 starts on 24Jun2022 at 11: 0:16 + Program PWSCF v.7.2 starts on 29May2023 at 12: 0:41 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 - 6707 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 Waiting for input... Reading input from standard input @@ -338,13 +338,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 103 MiB given to the printing process from OS + 96 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6504 MiB available memory on the node where the printing process lives + 28170 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 - total cpu time spent up to now is 1.4 secs + total cpu time spent up to now is 1.5 secs total energy = -306.10446494 Ry estimated scf accuracy < 7.84960235 Ry @@ -356,9 +356,9 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 115 MiB given to the printing process from OS + 107 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6411 MiB available memory on the node where the printing process lives + 28080 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 4.5 @@ -374,13 +374,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 120 MiB given to the printing process from OS + 110 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6403 MiB available memory on the node where the printing process lives + 28073 MiB available memory on the node where the printing process lives ------------------ ethr = 7.17E-04, avg # of iterations = 3.0 - total cpu time spent up to now is 2.3 secs + total cpu time spent up to now is 2.4 secs total energy = -307.63932356 Ry estimated scf accuracy < 0.26576019 Ry @@ -392,13 +392,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 122 MiB given to the printing process from OS + 112 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6393 MiB available memory on the node where the printing process lives + 28064 MiB available memory on the node where the printing process lives ------------------ ethr = 3.85E-04, avg # of iterations = 2.0 - total cpu time spent up to now is 2.7 secs + total cpu time spent up to now is 2.8 secs total energy = -307.70001083 Ry estimated scf accuracy < 0.05664437 Ry @@ -410,13 +410,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 124 MiB given to the printing process from OS + 114 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6389 MiB available memory on the node where the printing process lives + 28058 MiB available memory on the node where the printing process lives ------------------ ethr = 8.21E-05, avg # of iterations = 6.0 - total cpu time spent up to now is 3.3 secs + total cpu time spent up to now is 3.4 secs total energy = -307.71171613 Ry estimated scf accuracy < 0.02048124 Ry @@ -428,13 +428,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 126 MiB given to the printing process from OS + 116 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6381 MiB available memory on the node where the printing process lives + 28050 MiB available memory on the node where the printing process lives ------------------ ethr = 2.97E-05, avg # of iterations = 4.0 - total cpu time spent up to now is 3.7 secs + total cpu time spent up to now is 3.9 secs total energy = -307.71579251 Ry estimated scf accuracy < 0.00189812 Ry @@ -446,13 +446,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 128 MiB given to the printing process from OS + 118 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6382 MiB available memory on the node where the printing process lives + 28039 MiB available memory on the node where the printing process lives ------------------ ethr = 2.75E-06, avg # of iterations = 10.5 - total cpu time spent up to now is 4.3 secs + total cpu time spent up to now is 4.5 secs total energy = -307.71644067 Ry estimated scf accuracy < 0.00114005 Ry @@ -464,13 +464,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 129 MiB given to the printing process from OS + 120 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6373 MiB available memory on the node where the printing process lives + 28031 MiB available memory on the node where the printing process lives ------------------ ethr = 1.65E-06, avg # of iterations = 3.5 - total cpu time spent up to now is 4.8 secs + total cpu time spent up to now is 4.9 secs total energy = -307.71688649 Ry estimated scf accuracy < 0.00115904 Ry @@ -482,13 +482,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 131 MiB given to the printing process from OS + 121 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6366 MiB available memory on the node where the printing process lives + 28025 MiB available memory on the node where the printing process lives ------------------ ethr = 1.65E-06, avg # of iterations = 3.5 - total cpu time spent up to now is 5.2 secs + total cpu time spent up to now is 5.4 secs total energy = -307.71708857 Ry estimated scf accuracy < 0.00162786 Ry @@ -500,13 +500,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 133 MiB given to the printing process from OS + 123 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6359 MiB available memory on the node where the printing process lives + 28017 MiB available memory on the node where the printing process lives ------------------ ethr = 1.65E-06, avg # of iterations = 2.0 - total cpu time spent up to now is 5.6 secs + total cpu time spent up to now is 5.8 secs total energy = -307.71634631 Ry estimated scf accuracy < 0.00169002 Ry @@ -518,13 +518,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 133 MiB given to the printing process from OS + 123 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6355 MiB available memory on the node where the printing process lives + 28016 MiB available memory on the node where the printing process lives ------------------ ethr = 1.65E-06, avg # of iterations = 4.0 - total cpu time spent up to now is 6.1 secs + total cpu time spent up to now is 6.3 secs total energy = -307.71808068 Ry estimated scf accuracy < 0.00064652 Ry @@ -536,13 +536,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 133 MiB given to the printing process from OS + 123 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6352 MiB available memory on the node where the printing process lives + 28015 MiB available memory on the node where the printing process lives ------------------ ethr = 9.37E-07, avg # of iterations = 3.5 - total cpu time spent up to now is 6.5 secs + total cpu time spent up to now is 6.8 secs total energy = -307.71795215 Ry estimated scf accuracy < 0.00010194 Ry @@ -554,13 +554,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 133 MiB given to the printing process from OS + 123 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6352 MiB available memory on the node where the printing process lives + 28015 MiB available memory on the node where the printing process lives ------------------ ethr = 1.48E-07, avg # of iterations = 4.0 - total cpu time spent up to now is 7.0 secs + total cpu time spent up to now is 7.3 secs total energy = -307.71784332 Ry estimated scf accuracy < 0.00011509 Ry @@ -572,13 +572,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 133 MiB given to the printing process from OS + 123 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6351 MiB available memory on the node where the printing process lives + 28015 MiB available memory on the node where the printing process lives ------------------ ethr = 1.48E-07, avg # of iterations = 4.5 - total cpu time spent up to now is 7.5 secs + total cpu time spent up to now is 7.7 secs total energy = -307.71819837 Ry estimated scf accuracy < 0.00010943 Ry @@ -590,13 +590,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 133 MiB given to the printing process from OS + 123 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6351 MiB available memory on the node where the printing process lives + 28015 MiB available memory on the node where the printing process lives ------------------ ethr = 1.48E-07, avg # of iterations = 2.5 - total cpu time spent up to now is 7.9 secs + total cpu time spent up to now is 8.2 secs total energy = -307.71821157 Ry estimated scf accuracy < 0.00001300 Ry @@ -608,13 +608,13 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 133 MiB given to the printing process from OS + 123 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6351 MiB available memory on the node where the printing process lives + 28015 MiB available memory on the node where the printing process lives ------------------ ethr = 1.88E-08, avg # of iterations = 2.0 - total cpu time spent up to now is 8.3 secs + total cpu time spent up to now is 8.6 secs total energy = -307.71821494 Ry estimated scf accuracy < 0.00001481 Ry @@ -626,9 +626,9 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver - 133 MiB given to the printing process from OS + 123 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) - 6351 MiB available memory on the node where the printing process lives + 28015 MiB available memory on the node where the printing process lives ------------------ ethr = 1.88E-08, avg # of iterations = 3.0 @@ -651,7 +651,7 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 atom 16 (R=0.062) charge= 3.4733 magn= 0.3072 atom 17 (R=0.062) charge= 3.4733 magn= 0.3072 - total cpu time spent up to now is 8.7 secs + total cpu time spent up to now is 9.0 secs End of self-consistent calculation @@ -717,38 +717,38 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 atom 1 type 2 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 4 type 2 force = 0.00000000 -0.00000000 0.00000000 + atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 + atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 atom 7 type 2 force = -0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 -0.00078673 0.00000000 atom 9 type 1 force = 0.00000000 0.00078673 0.00000000 - atom 10 type 1 force = 0.00000000 0.00525907 0.00000000 - atom 11 type 1 force = 0.00000000 -0.00525907 0.00000000 - atom 12 type 1 force = -0.00100885 0.00000000 0.00287221 + atom 10 type 1 force = 0.00000000 0.00525907 -0.00000000 + atom 11 type 1 force = -0.00000000 -0.00525907 -0.00000000 + atom 12 type 1 force = -0.00100885 -0.00000000 0.00287221 atom 13 type 1 force = 0.00100885 0.00000000 0.00287221 atom 14 type 1 force = 0.00100885 0.00000000 -0.00287221 atom 15 type 1 force = -0.00100885 0.00000000 -0.00287221 - atom 16 type 3 force = 0.00000000 0.00000000 0.04959854 + atom 16 type 3 force = -0.00000000 0.00000000 0.04959854 atom 17 type 3 force = 0.00000000 0.00000000 -0.04959854 The non-local contrib. to forces atom 1 type 2 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 4 type 2 force = -0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 + atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 - atom 6 type 2 force = 0.00000000 -0.00000000 0.00000000 - atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = -0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = -0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 -0.00026455 0.00000000 atom 9 type 1 force = 0.00000000 0.00026455 0.00000000 atom 10 type 1 force = 0.00000000 -0.00002015 0.00000000 atom 11 type 1 force = 0.00000000 0.00002015 0.00000000 atom 12 type 1 force = -0.00020349 0.00000000 0.00054661 atom 13 type 1 force = 0.00020349 0.00000000 0.00054661 - atom 14 type 1 force = 0.00020349 0.00000000 -0.00054661 + atom 14 type 1 force = 0.00020349 -0.00000000 -0.00054661 atom 15 type 1 force = -0.00020349 0.00000000 -0.00054661 - atom 16 type 3 force = 0.00000000 -0.00000000 -2.39304665 + atom 16 type 3 force = -0.00000000 0.00000000 -2.39304665 atom 17 type 3 force = 0.00000000 0.00000000 2.39304665 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 @@ -773,19 +773,19 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 - atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 + atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 6 type 2 force = -0.00000000 0.00000000 0.00000000 - atom 7 type 2 force = -0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 8 type 1 force = -0.00000000 -0.02053781 -0.00000000 atom 9 type 1 force = 0.00000000 0.02053781 0.00000000 atom 10 type 1 force = -0.00000000 0.21483912 -0.00000000 - atom 11 type 1 force = -0.00000000 -0.21483912 -0.00000000 + atom 11 type 1 force = -0.00000000 -0.21483912 0.00000000 atom 12 type 1 force = 0.18646909 0.00000000 -0.12252336 - atom 13 type 1 force = -0.18646909 0.00000000 -0.12252336 + atom 13 type 1 force = -0.18646909 -0.00000000 -0.12252336 atom 14 type 1 force = -0.18646909 -0.00000000 0.12252336 - atom 15 type 1 force = 0.18646909 -0.00000000 0.12252336 - atom 16 type 3 force = -0.00000000 0.00000000 -7.20652772 - atom 17 type 3 force = 0.00000000 -0.00000000 7.20652772 + atom 15 type 1 force = 0.18646909 0.00000000 0.12252336 + atom 16 type 3 force = -0.00000000 -0.00000000 -7.20652772 + atom 17 type 3 force = 0.00000000 0.00000000 7.20652772 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 @@ -799,7 +799,7 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 atom 10 type 1 force = -0.00000000 -0.00342317 0.00000000 atom 11 type 1 force = -0.00000000 0.00342317 0.00000000 atom 12 type 1 force = 0.00157304 -0.00000000 0.00095654 - atom 13 type 1 force = -0.00157304 0.00000000 0.00095654 + atom 13 type 1 force = -0.00157304 -0.00000000 0.00095654 atom 14 type 1 force = -0.00157304 -0.00000000 -0.00095654 atom 15 type 1 force = 0.00157304 -0.00000000 -0.00095654 atom 16 type 3 force = 0.00000000 0.00000000 0.00000000 @@ -823,23 +823,23 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 atom 16 type 3 force = 0.00000000 0.00000000 0.00000000 atom 17 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 2 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 1 type 2 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 4 type 2 force = 0.00000000 -0.00000000 0.00000000 - atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 - atom 6 type 2 force = 0.00000000 -0.00000000 0.00000000 - atom 7 type 2 force = -0.00000000 -0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 + atom 6 type 2 force = -0.00000000 -0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 8 type 1 force = -0.00000000 -0.00000290 -0.00000000 atom 9 type 1 force = 0.00000000 0.00000290 0.00000000 atom 10 type 1 force = 0.00000000 0.00000777 -0.00000000 atom 11 type 1 force = -0.00000000 -0.00000777 0.00000000 atom 12 type 1 force = 0.00000745 0.00000000 -0.00000323 - atom 13 type 1 force = -0.00000745 0.00000000 -0.00000323 + atom 13 type 1 force = -0.00000745 -0.00000000 -0.00000323 atom 14 type 1 force = -0.00000745 -0.00000000 0.00000323 - atom 15 type 1 force = 0.00000745 -0.00000000 0.00000323 - atom 16 type 3 force = -0.00000000 -0.00000000 -0.00059064 - atom 17 type 3 force = 0.00000000 0.00000000 0.00059064 + atom 15 type 1 force = 0.00000745 0.00000000 0.00000323 + atom 16 type 3 force = 0.00000000 -0.00000000 -0.00059064 + atom 17 type 3 force = -0.00000000 0.00000000 0.00059064 Total force = 0.070807 Total SCF correction = 0.000836 @@ -847,37 +847,37 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -57.69 - -0.00038930 -0.00000000 0.00000000 -57.27 -0.00 0.00 - -0.00000000 -0.00045991 0.00000000 -0.00 -67.66 0.00 - 0.00000000 0.00000000 -0.00032724 0.00 0.00 -48.14 + -0.00038930 0.00000000 -0.00000000 -57.27 0.00 -0.00 + 0.00000000 -0.00045991 0.00000000 0.00 -67.66 0.00 + -0.00000000 0.00000000 -0.00032724 -0.00 0.00 -48.14 kinetic stress (kbar) 3399.27 0.00 0.00 -0.00 3532.30 -0.00 0.00 0.00 3252.86 local stress (kbar) -4258.41 0.00 0.00 - 0.00 -4496.35 -0.00 - 0.00 -0.00 -5824.38 + 0.00 -4496.35 0.00 + 0.00 0.00 -5824.38 nonloc. stress (kbar) 3037.40 0.00 -0.00 0.00 3034.16 0.00 - -0.00 0.00 3038.36 + 0.00 0.00 3038.36 - hartree stress (kbar) 1194.42 -0.00 0.00 - -0.00 1269.58 0.00 - 0.00 0.00 1804.48 + hartree stress (kbar) 1194.42 0.00 0.00 + 0.00 1269.58 -0.00 + 0.00 -0.00 1804.48 exc-cor stress (kbar) 453.74 0.00 0.00 0.00 454.22 -0.00 0.00 -0.00 457.00 - corecor stress (kbar) -1232.61 -0.00 0.00 - -0.00 -1231.54 0.00 - 0.00 0.00 -1231.51 + corecor stress (kbar) -1232.61 0.00 0.00 + 0.00 -1231.54 -0.00 + 0.00 -0.00 -1231.51 - ewald stress (kbar) -2651.07 -0.00 0.00 + ewald stress (kbar) -2651.07 -0.00 -0.00 -0.00 -2630.01 -0.00 - 0.00 -0.00 -1544.95 + -0.00 -0.00 -1544.95 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 @@ -910,62 +910,62 @@ B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 Writing all to output data dir /tmp/ceresoli/superox.save/ - init_run : 0.85s CPU 0.88s WALL ( 1 calls) - electrons : 7.59s CPU 7.73s WALL ( 1 calls) - forces : 0.40s CPU 0.40s WALL ( 1 calls) - stress : 0.83s CPU 0.85s WALL ( 1 calls) + init_run : 0.87s CPU 0.89s WALL ( 1 calls) + electrons : 7.86s CPU 8.05s WALL ( 1 calls) + forces : 0.36s CPU 0.37s WALL ( 1 calls) + stress : 0.98s CPU 1.03s WALL ( 1 calls) Called by init_run: - wfcinit : 0.29s CPU 0.30s WALL ( 1 calls) - wfcinit:atom : 0.01s CPU 0.01s WALL ( 2 calls) - wfcinit:wfcr : 0.26s CPU 0.28s WALL ( 2 calls) - potinit : 0.25s CPU 0.26s WALL ( 1 calls) - hinit0 : 0.29s CPU 0.29s WALL ( 1 calls) + wfcinit : 0.35s CPU 0.36s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls) + wfcinit:wfcr : 0.33s CPU 0.34s WALL ( 2 calls) + potinit : 0.23s CPU 0.24s WALL ( 1 calls) + hinit0 : 0.28s CPU 0.28s WALL ( 1 calls) Called by electrons: - c_bands : 5.07s CPU 5.17s WALL ( 17 calls) - sum_band : 0.95s CPU 0.97s WALL ( 17 calls) - v_of_rho : 1.20s CPU 1.23s WALL ( 18 calls) - v_h : 0.04s CPU 0.04s WALL ( 18 calls) - v_xc : 1.29s CPU 1.32s WALL ( 20 calls) - mix_rho : 0.36s CPU 0.36s WALL ( 17 calls) + c_bands : 5.77s CPU 5.91s WALL ( 17 calls) + sum_band : 1.02s CPU 1.05s WALL ( 17 calls) + v_of_rho : 0.86s CPU 0.88s WALL ( 18 calls) + v_h : 0.02s CPU 0.02s WALL ( 18 calls) + v_xc : 0.93s CPU 0.96s WALL ( 20 calls) + mix_rho : 0.21s CPU 0.21s WALL ( 17 calls) Called by c_bands: - init_us_2 : 0.12s CPU 0.12s WALL ( 74 calls) - init_us_2:cp : 0.12s CPU 0.12s WALL ( 74 calls) - cegterg : 4.77s CPU 4.87s WALL ( 34 calls) + init_us_2 : 0.08s CPU 0.08s WALL ( 74 calls) + init_us_2:cp : 0.08s CPU 0.08s WALL ( 74 calls) + cegterg : 5.57s CPU 5.71s WALL ( 34 calls) Called by sum_band: sum_band:wei : 0.00s CPU 0.00s WALL ( 17 calls) - sum_band:loo : 0.85s CPU 0.86s WALL ( 17 calls) - sum_band:buf : 0.04s CPU 0.04s WALL ( 34 calls) - sum_band:ini : 0.06s CPU 0.06s WALL ( 34 calls) + sum_band:loo : 0.94s CPU 0.96s WALL ( 17 calls) + sum_band:buf : 0.01s CPU 0.01s WALL ( 34 calls) + sum_band:ini : 0.03s CPU 0.03s WALL ( 34 calls) Called by *egterg: - cdiaghg : 0.16s CPU 0.17s WALL ( 165 calls) - cegterg:over : 0.26s CPU 0.26s WALL ( 131 calls) - cegterg:upda : 0.22s CPU 0.22s WALL ( 131 calls) - cegterg:last : 0.25s CPU 0.25s WALL ( 70 calls) - h_psi : 3.98s CPU 4.09s WALL ( 167 calls) + cdiaghg : 0.18s CPU 0.18s WALL ( 165 calls) + cegterg:over : 0.24s CPU 0.24s WALL ( 131 calls) + cegterg:upda : 0.14s CPU 0.14s WALL ( 131 calls) + cegterg:last : 0.24s CPU 0.24s WALL ( 70 calls) + h_psi : 4.97s CPU 5.10s WALL ( 167 calls) g_psi : 0.02s CPU 0.02s WALL ( 131 calls) Called by h_psi: - h_psi:calbec : 0.28s CPU 0.28s WALL ( 167 calls) - vloc_psi : 3.35s CPU 3.46s WALL ( 167 calls) + h_psi:calbec : 0.24s CPU 0.25s WALL ( 167 calls) + vloc_psi : 4.43s CPU 4.55s WALL ( 167 calls) add_vuspsi : 0.28s CPU 0.28s WALL ( 167 calls) General routines - calbec : 0.30s CPU 0.31s WALL ( 177 calls) - fft : 0.29s CPU 0.31s WALL ( 382 calls) - ffts : 0.02s CPU 0.02s WALL ( 34 calls) - fftw : 3.45s CPU 3.54s WALL ( 8748 calls) + calbec : 0.26s CPU 0.27s WALL ( 177 calls) + fft : 0.32s CPU 0.35s WALL ( 382 calls) + ffts : 0.03s CPU 0.03s WALL ( 34 calls) + fftw : 4.89s CPU 5.02s WALL ( 8748 calls) Parallel routines - PWSCF : 9.78s CPU 9.99s WALL + PWSCF : 10.16s CPU 10.46s WALL - This run was terminated on: 11: 0:26 24Jun2022 + This run was terminated on: 12: 0:51 29May2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/EPR/run_tests.sh b/tests/EPR/run_tests.sh index ca75c90..d908b84 100755 --- a/tests/EPR/run_tests.sh +++ b/tests/EPR/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