From 490046d300ec23444504bfad0562baa1c71f9345 Mon Sep 17 00:00:00 2001 From: Davide Ceresoli Date: Mon, 13 May 2024 09:02:25 +0200 Subject: [PATCH] Warn about (deprecated) spline_ps --- examples/benzene-USPP/benzene-nmr.out | 572 ++++++++++++----------- examples/benzene-USPP/benzene-scf.in | 1 - examples/benzene-USPP/benzene-scf.out | 262 +++++------ examples/benzene-USPP/benzene.nmr.magres | 78 ++-- src/gipaw_routines.f90 | 6 + src/gipaw_version.f90 | 2 +- 6 files changed, 477 insertions(+), 444 deletions(-) diff --git a/examples/benzene-USPP/benzene-nmr.out b/examples/benzene-USPP/benzene-nmr.out index 72486bb..78ce104 100644 --- a/examples/benzene-USPP/benzene-nmr.out +++ b/examples/benzene-USPP/benzene-nmr.out @@ -1,30 +1,39 @@ - Program GIPAW v.6.4.1 starts on 29May2019 at 11:56:59 + Program GIPAW v.7.3.1 starts on 13May2024 at 8:48:23 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 + Parallel version (MPI), running on 8 processors MPI processes distributed on 1 nodes - R & G space division: proc/nbgrp/npool/nimage = 4 + R & G space division: proc/nbgrp/npool/nimage = 8 + 24198 MiB available memory on the printing compute node when the environment starts - ***** This is GIPAW git revision 5391d9015a1d0d7f243b4ea6da3c02ea5229b7f7 ***** + + ***** This is GIPAW git revision 79d3a03b7bdc4325e66f3fad02a24c6e6e3e5806 ***** ***** 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 + *** warning: spline_ps is deprecated and it will be removed *** + *** warning: spline_ps is now set to .false. *** + + Reading xml data from directory: - Reading data from directory: /tmp/ceresoli/benzene.save/ IMPORTANT: XC functional enforced from input : - Exchange-correlation = PBE ( 1 4 3 4 0 0) + 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 @@ -32,49 +41,55 @@ Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW - Min 3940 1574 392 236599 59870 7470 - Max 3941 1576 393 236600 59871 7471 + Min 1970 787 196 118299 29935 3734 + Max 1971 789 197 118300 29936 3736 Sum 15763 6301 1571 946397 239481 29883 + Using Slab Decomposition + negative rho (up, down): 1.026E-04 0.000E+00 - + Reading collected, re-writing distributed wavefunctions Subspace diagonalization in iterative solution of the eigenvalue problem: - a serial algorithm will be used + one sub-group per band group will be used + scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) GIPAW projectors ----------------------------------------------- - atom= C l=0 rc= 1.4000 rs= 0.9333 - atom= C l=0 rc= 1.4000 rs= 0.9333 - atom= C l=1 rc= 1.4000 rs= 0.9333 - atom= C l=1 rc= 1.4000 rs= 0.9333 + atom=C l=0 rc= 1.4000 rs= 0.9333 + atom=C l=0 rc= 1.4000 rs= 0.9333 + atom=C l=1 rc= 1.4000 rs= 0.9333 + atom=C l=1 rc= 1.4000 rs= 0.9333 projs nearly linearly dependent: l=0 n1,n2= 1, 2 s= 0.99622328 projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99789339 - atom= H l=0 rc= 0.8000 rs= 0.5333 - atom= H l=0 rc= 0.8000 rs= 0.5333 + atom=H l=0 rc= 0.8000 rs= 0.5333 + atom=H l=0 rc= 0.8000 rs= 0.5333 projs nearly linearly dependent: l=0 n1,n2= 1, 2 s= 0.99987400 ----------------------------------------------------------------- - alpha_pv= 29.8212 eV + alpha_pv= 29.8214 eV - q-space interpolation up to 38.50 Rydberg + Message from routine gipaw_summary: + spline_ps is .false., expect some extrapolation errors + + q-space interpolation up to 42.00 Rydberg GIPAW job: nmr NMR macroscopic correction: no Largest allocated arrays est. size (Mb) dimensions - KS wavefunctions at k 1.71 Mb ( 7471, 15) - KS wavefunctions at k+q 1.71 Mb ( 7471, 15) - First-order wavefunctions 17.10 Mb ( 7471, 15, 10) - First-order wavefunct (US) 10.26 Mb ( 7471, 15, 6) - Charge/spin density 0.99 Mb ( 129600, 1) - Induced current 8.90 Mb ( 129600, 3,3,1) - Induced magnetic field 8.90 Mb ( 129600, 3,3,1) - NL pseudopotentials 6.84 Mb ( 7471, 60) - GIPAW NL terms 6.84 Mb ( 7471, 60) + KS wavefunctions at k 0.86 Mb ( 3736, 15) + KS wavefunctions at k+q 0.86 Mb ( 3736, 15) + First-order wavefunctions 8.55 Mb ( 3736, 15, 10) + First-order wavefunct (US) 5.13 Mb ( 3736, 15, 6) + Charge/spin density 0.53 Mb ( 69120, 1) + Induced current 4.75 Mb ( 69120, 3,3,1) + Induced magnetic field 4.75 Mb ( 69120, 3,3,1) + NL pseudopotentials 3.42 Mb ( 3736, 60) + GIPAW NL terms 3.42 Mb ( 3736, 60) Computing the magnetic susceptibility isolve=1 ethr= 0.1000E-13 - k-point # 1 of 1 pool # 1 cpu time: 3.0 + k-point # 1 of 1 pool # 1 cpu time: 7.7 Rotating WFCS Rotating WFCS Rotating WFCS @@ -86,9 +101,9 @@ End of magnetic susceptibility calculation f-sum rule (1st term): - -29.8556 0.0000 0.0000 - 0.0000 -29.8546 0.0000 - 0.0000 0.0000 -29.9120 + -29.8543 0.0000 0.0000 + 0.0000 -29.8533 0.0000 + 0.0000 0.0000 -29.9111 f-sum rule (2nd term): -0.3248 0.0000 0.0000 @@ -96,37 +111,37 @@ 0.0000 0.0000 -0.3054 f-sum rule (should be -30.2084): - -30.1804 0.0000 0.0000 - 0.0000 -30.1794 0.0000 - 0.0000 0.0000 -30.2174 + -30.1791 0.0000 0.0000 + 0.0000 -30.1781 0.0000 + 0.0000 0.0000 -30.2165 chi_bare pGv (HH) in paratec units: - -9.220082 0.014477 -0.008180 - 0.014659 -9.231859 0.002647 - -0.004933 0.006071 -19.824937 + -7.929447 0.031066 -0.018671 + 0.031270 -7.901899 0.005747 + -0.021342 0.007573 -18.395124 - -9.220082 0.000000 0.000000 - 0.000000 -9.231859 0.000000 - 0.000000 0.000000 -19.824937 + -7.929447 0.000000 0.000000 + 0.000000 -7.901899 0.000000 + 0.000000 0.000000 -18.395124 chi_bare vGv (VV) in paratec units: - -7.652545 0.014895 -0.005152 - 0.015021 -7.663448 0.002670 - -0.003259 0.003784 -20.626122 + -6.922308 0.031588 -0.011757 + 0.031771 -6.892651 0.003563 + -0.012614 0.003769 -19.697434 - -7.652545 0.000000 0.000000 - 0.000000 -7.663448 0.000000 - 0.000000 0.000000 -20.626122 + -6.922308 0.000000 0.000000 + 0.000000 -6.892651 0.000000 + 0.000000 0.000000 -19.697434 chi_bare pGv (HH) in 10^{-6} cm^3/mol: - -43.8147 0.0000 0.0000 - 0.0000 -43.8707 0.0000 - 0.0000 0.0000 -94.2100 + -37.6815 0.0000 0.0000 + 0.0000 -37.5506 0.0000 + 0.0000 0.0000 -87.4154 chi_bare vGv (VV) in 10^{-6} cm^3/mol: - -36.3656 0.0000 0.0000 - 0.0000 -36.4174 0.0000 - 0.0000 0.0000 -98.0173 + -32.8955 0.0000 0.0000 + 0.0000 -32.7545 0.0000 + 0.0000 0.0000 -93.6041 Contributions to the NMR chemical shifts: ------------------------------- @@ -154,96 +169,96 @@ Bare contribution in ppm: Atom 1 C pos: ( 0.000000 0.107679 0.000000) bare sigma: -49.33 - -58.1093 0.0000 0.0000 - -0.0000 -107.4358 0.0000 - -0.0000 0.0000 17.5459 + -58.1025 -0.0000 -0.0000 + -0.0000 -107.4243 0.0000 + -0.0000 0.0000 17.5432 Atom 2 C pos: ( 0.093253 0.053840 0.000000) bare sigma: -49.34 - -95.1678 -21.3887 -0.0000 - -21.3913 -70.4428 -0.0000 - -0.0000 0.0000 17.5835 + -95.1575 -21.3867 0.0000 + -21.3892 -70.4348 -0.0000 + 0.0000 0.0000 17.5809 Atom 3 C pos: ( 0.093253 -0.053840 0.000000) bare sigma: -49.34 - -95.1678 21.3887 0.0000 - 21.3913 -70.4428 0.0000 - 0.0000 0.0000 17.5835 + -95.1575 21.3867 0.0000 + 21.3892 -70.4348 0.0000 + 0.0000 -0.0000 17.5809 Atom 4 C pos: ( 0.000000 -0.107679 0.000000) bare sigma: -49.33 - -58.1093 -0.0000 0.0000 - -0.0000 -107.4358 -0.0000 - -0.0000 -0.0000 17.5459 + -58.1025 -0.0000 0.0000 + -0.0000 -107.4243 0.0000 + -0.0000 -0.0000 17.5432 Atom 5 C pos: ( -0.093253 -0.053840 0.000000) bare sigma: -49.34 - -95.1678 -21.3887 -0.0000 - -21.3913 -70.4428 -0.0000 - -0.0000 -0.0000 17.5835 + -95.1575 -21.3867 -0.0000 + -21.3892 -70.4348 -0.0000 + -0.0000 -0.0000 17.5809 Atom 6 C pos: ( -0.093253 0.053840 0.000000) bare sigma: -49.34 - -95.1678 21.3887 -0.0000 - 21.3913 -70.4428 -0.0000 - -0.0000 0.0000 17.5835 + -95.1575 21.3867 -0.0000 + 21.3892 -70.4348 0.0000 + -0.0000 0.0000 17.5809 Atom 7 H pos: ( 0.000000 0.191523 0.000000) bare sigma: 21.99 - 23.0666 -0.0000 -0.0000 - -0.0000 22.8636 -0.0000 - -0.0000 0.0000 20.0535 + 23.0659 -0.0000 0.0000 + -0.0000 22.8640 0.0000 + 0.0000 0.0000 20.0530 Atom 8 H pos: ( 0.165864 0.095761 0.000000) bare sigma: 22.00 - 22.8802 -0.1850 0.0000 - -0.1848 23.0574 0.0000 - 0.0000 0.0000 20.0589 + 22.8803 -0.1845 0.0000 + -0.1843 23.0570 0.0000 + 0.0000 0.0000 20.0584 Atom 9 H pos: ( 0.165864 -0.095761 0.000000) bare sigma: 22.00 - 22.8802 0.1850 0.0000 - 0.1848 23.0574 -0.0000 - -0.0000 -0.0000 20.0589 + 22.8803 0.1845 0.0000 + 0.1843 23.0570 0.0000 + 0.0000 -0.0000 20.0584 Atom 10 H pos: ( 0.000000 -0.191523 0.000000) bare sigma: 21.99 - 23.0666 -0.0000 0.0000 - -0.0000 22.8636 -0.0000 - -0.0000 -0.0000 20.0535 + 23.0659 -0.0000 0.0000 + -0.0000 22.8640 -0.0000 + -0.0000 -0.0000 20.0530 Atom 11 H pos: ( -0.165864 -0.095761 0.000000) bare sigma: 22.00 - 22.8802 -0.1850 -0.0000 - -0.1848 23.0574 -0.0000 - 0.0000 -0.0000 20.0589 + 22.8803 -0.1845 -0.0000 + -0.1843 23.0570 -0.0000 + -0.0000 -0.0000 20.0584 Atom 12 H pos: ( -0.165864 0.095761 0.000000) bare sigma: 22.00 - 22.8802 0.1850 -0.0000 - 0.1848 23.0574 0.0000 - -0.0000 0.0000 20.0589 + 22.8803 0.1845 -0.0000 + 0.1843 23.0570 0.0000 + -0.0000 0.0000 20.0584 Diamagnetic contribution in ppm: Atom 1 C pos: ( 0.000000 0.107679 0.000000) dia sigma: 2.26 - 2.1745 -0.0000 0.0000 - -0.0000 2.1931 0.0000 - 0.0000 0.0000 2.3997 + 2.1746 0.0000 0.0000 + 0.0000 2.1932 0.0000 + 0.0000 0.0000 2.3998 Atom 2 C pos: ( 0.093253 0.053840 0.000000) dia sigma: 2.26 - 2.1890 0.0079 -0.0000 - 0.0079 2.1797 -0.0000 - -0.0000 0.0000 2.4004 + 2.1891 0.0079 0.0000 + 0.0079 2.1798 -0.0000 + 0.0000 0.0000 2.4004 Atom 3 C pos: ( 0.093253 -0.053840 0.000000) dia sigma: 2.26 - 2.1890 -0.0079 0.0000 - -0.0079 2.1797 -0.0000 + 2.1891 -0.0079 0.0000 + -0.0079 2.1798 -0.0000 0.0000 0.0000 2.4004 Atom 4 C pos: ( 0.000000 -0.107679 0.000000) dia sigma: 2.26 - 2.1745 0.0000 0.0000 - 0.0000 2.1931 0.0000 - 0.0000 0.0000 2.3997 + 2.1746 0.0000 0.0000 + 0.0000 2.1932 0.0000 + 0.0000 0.0000 2.3998 Atom 5 C pos: ( -0.093253 -0.053840 0.000000) dia sigma: 2.26 - 2.1890 0.0079 0.0000 - 0.0079 2.1797 0.0000 + 2.1891 0.0079 0.0000 + 0.0079 2.1798 0.0000 0.0000 -0.0000 2.4004 Atom 6 C pos: ( -0.093253 0.053840 0.000000) dia sigma: 2.26 - 2.1890 -0.0079 0.0000 - -0.0079 2.1797 0.0000 - 0.0000 0.0000 2.4004 + 2.1891 -0.0079 -0.0000 + -0.0079 2.1798 0.0000 + -0.0000 -0.0000 2.4004 Atom 7 H pos: ( 0.000000 0.191523 0.000000) dia sigma: 0.51 0.5147 0.0000 0.0000 @@ -251,13 +266,13 @@ 0.0000 0.0000 0.5147 Atom 8 H pos: ( 0.165864 0.095761 0.000000) dia sigma: 0.51 - 0.5147 -0.0000 0.0000 - -0.0000 0.5147 0.0000 + 0.5147 0.0000 0.0000 + 0.0000 0.5147 0.0000 0.0000 0.0000 0.5147 Atom 9 H pos: ( 0.165864 -0.095761 0.000000) dia sigma: 0.51 - 0.5147 0.0000 0.0000 - 0.0000 0.5147 0.0000 + 0.5147 -0.0000 0.0000 + -0.0000 0.5147 0.0000 0.0000 0.0000 0.5147 Atom 10 H pos: ( 0.000000 -0.191523 0.000000) dia sigma: 0.51 @@ -266,46 +281,46 @@ 0.0000 0.0000 0.5147 Atom 11 H pos: ( -0.165864 -0.095761 0.000000) dia sigma: 0.51 - 0.5147 -0.0000 0.0000 - -0.0000 0.5147 0.0000 + 0.5147 0.0000 0.0000 + 0.0000 0.5147 0.0000 0.0000 0.0000 0.5147 Atom 12 H pos: ( -0.165864 0.095761 0.000000) dia sigma: 0.51 - 0.5147 0.0000 0.0000 - 0.0000 0.5147 0.0000 + 0.5147 -0.0000 0.0000 + -0.0000 0.5147 0.0000 0.0000 0.0000 0.5147 Paramagnetic contribution in ppm: - Atom 1 C pos: ( 0.000000 0.107679 0.000000) para sigma: -97.05 - -101.0349 0.0000 -0.0000 - 0.0000 -147.7201 -0.0000 - 0.0000 0.0000 -42.3817 + Atom 1 C pos: ( 0.000000 0.107679 0.000000) para sigma: -97.04 + -101.0287 0.0000 0.0000 + 0.0000 -147.7084 0.0000 + 0.0000 0.0000 -42.3818 - Atom 2 C pos: ( 0.093253 0.053840 0.000000) para sigma: -97.06 - -136.0693 -20.2030 0.0000 - -20.2077 -112.7403 -0.0000 - -0.0000 0.0000 -42.3670 + Atom 2 C pos: ( 0.093253 0.053840 0.000000) para sigma: -97.05 + -136.0589 -20.2006 0.0000 + -20.2053 -112.7326 0.0000 + 0.0000 0.0000 -42.3671 - Atom 3 C pos: ( 0.093253 -0.053840 0.000000) para sigma: -97.06 - -136.0693 20.2030 -0.0000 - 20.2077 -112.7403 -0.0000 - -0.0000 0.0000 -42.3670 + Atom 3 C pos: ( 0.093253 -0.053840 0.000000) para sigma: -97.05 + -136.0589 20.2006 -0.0000 + 20.2053 -112.7326 0.0000 + 0.0000 -0.0000 -42.3671 - Atom 4 C pos: ( 0.000000 -0.107679 0.000000) para sigma: -97.05 - -101.0349 0.0000 0.0000 - 0.0000 -147.7201 -0.0000 - 0.0000 0.0000 -42.3817 + Atom 4 C pos: ( 0.000000 -0.107679 0.000000) para sigma: -97.04 + -101.0287 0.0000 0.0000 + 0.0000 -147.7084 0.0000 + 0.0000 0.0000 -42.3818 - Atom 5 C pos: ( -0.093253 -0.053840 0.000000) para sigma: -97.06 - -136.0693 -20.2030 0.0000 - -20.2077 -112.7403 0.0000 - -0.0000 0.0000 -42.3670 + Atom 5 C pos: ( -0.093253 -0.053840 0.000000) para sigma: -97.05 + -136.0589 -20.2006 0.0000 + -20.2053 -112.7326 0.0000 + 0.0000 0.0000 -42.3671 - Atom 6 C pos: ( -0.093253 0.053840 0.000000) para sigma: -97.06 - -136.0693 20.2030 -0.0000 - 20.2077 -112.7403 0.0000 - 0.0000 0.0000 -42.3670 + Atom 6 C pos: ( -0.093253 0.053840 0.000000) para sigma: -97.05 + -136.0589 20.2006 0.0000 + 20.2053 -112.7326 -0.0000 + 0.0000 -0.0000 -42.3671 Atom 7 H pos: ( 0.000000 0.191523 0.000000) para sigma: 0.00 0.0000 0.0000 0.0000 @@ -342,30 +357,30 @@ Atom 1 C pos: ( 0.000000 0.107679 0.000000) para_oo sigma: -1.44 -1.1060 0.0000 0.0000 0.0000 -2.5370 0.0000 - 0.0000 0.0000 -0.6825 + -0.0000 0.0000 -0.6825 Atom 2 C pos: ( 0.093253 0.053840 0.000000) para_oo sigma: -1.44 - -2.1800 -0.6199 -0.0000 - -0.6198 -1.4636 0.0000 + -2.1799 -0.6199 -0.0000 + -0.6198 -1.4636 -0.0000 0.0000 -0.0000 -0.6817 Atom 3 C pos: ( 0.093253 -0.053840 0.000000) para_oo sigma: -1.44 - -2.1800 0.6199 -0.0000 + -2.1799 0.6199 0.0000 0.6198 -1.4636 0.0000 0.0000 0.0000 -0.6817 Atom 4 C pos: ( 0.000000 -0.107679 0.000000) para_oo sigma: -1.44 - -1.1060 0.0000 -0.0000 - 0.0000 -2.5370 -0.0000 + -1.1060 0.0000 0.0000 + 0.0000 -2.5370 0.0000 0.0000 0.0000 -0.6825 Atom 5 C pos: ( -0.093253 -0.053840 0.000000) para_oo sigma: -1.44 - -2.1800 -0.6199 0.0000 + -2.1799 -0.6199 0.0000 -0.6198 -1.4636 0.0000 0.0000 0.0000 -0.6817 Atom 6 C pos: ( -0.093253 0.053840 0.000000) para_oo sigma: -1.44 - -2.1800 0.6199 0.0000 + -2.1799 0.6199 0.0000 0.6198 -1.4636 -0.0000 0.0000 -0.0000 -0.6817 @@ -402,34 +417,34 @@ Paramagnetic US L_R Q_R contribution in ppm: Atom 1 C pos: ( 0.000000 0.107679 0.000000) para_lq sigma: -10.51 - -10.7740 0.0000 0.0000 - 0.0000 -12.0729 -0.0000 - 0.0000 0.0000 -8.6767 + -10.7735 0.0000 -0.0000 + 0.0000 -12.0723 0.0000 + -0.0000 0.0000 -8.6764 Atom 2 C pos: ( 0.093253 0.053840 0.000000) para_lq sigma: -10.51 - -11.7517 -0.5604 -0.0000 - -0.5594 -11.1036 0.0000 - 0.0000 0.0000 -8.6717 + -11.7511 -0.5603 -0.0000 + -0.5594 -11.1031 0.0000 + 0.0000 0.0000 -8.6714 Atom 3 C pos: ( 0.093253 -0.053840 0.000000) para_lq sigma: -10.51 - -11.7517 0.5604 0.0000 - 0.5594 -11.1036 -0.0000 - -0.0000 -0.0000 -8.6717 + -11.7511 0.5603 0.0000 + 0.5594 -11.1031 -0.0000 + 0.0000 -0.0000 -8.6714 Atom 4 C pos: ( 0.000000 -0.107679 0.000000) para_lq sigma: -10.51 - -10.7740 0.0000 0.0000 - 0.0000 -12.0729 0.0000 - 0.0000 -0.0000 -8.6767 + -10.7735 0.0000 0.0000 + 0.0000 -12.0723 0.0000 + 0.0000 0.0000 -8.6764 Atom 5 C pos: ( -0.093253 -0.053840 0.000000) para_lq sigma: -10.51 - -11.7517 -0.5604 0.0000 - -0.5594 -11.1036 0.0000 - -0.0000 -0.0000 -8.6717 + -11.7511 -0.5603 0.0000 + -0.5594 -11.1031 0.0000 + 0.0000 -0.0000 -8.6714 Atom 6 C pos: ( -0.093253 0.053840 0.000000) para_lq sigma: -10.51 - -11.7517 0.5604 -0.0000 - 0.5594 -11.1036 0.0000 - 0.0000 0.0000 -8.6717 + -11.7511 0.5603 0.0000 + 0.5594 -11.1031 -0.0000 + 0.0000 0.0000 -8.6714 Atom 7 H pos: ( 0.000000 0.191523 0.000000) para_lq sigma: 0.00 0.0000 0.0000 0.0000 @@ -465,161 +480,162 @@ Total NMR chemical shifts in ppm: --------------------------------------- (adopting the Simpson convention for anisotropy and asymmetry)----------- - Atom 1 C pos: ( 0.000000 0.107679 0.000000) Total sigma: 44.44 - 31.6601 0.0000 0.0000 - -0.0000 -67.0630 0.0000 - -0.0000 0.0000 168.7144 - - C 1 anisotropy: 186.42 eta: -0.7944 - C 1 sigma_11= 31.66 axis=( -1.000000 0.000000 0.000000) - C 1 sigma_22= -67.06 axis=( -0.000000 -1.000000 0.000000) - C 1 sigma_33= 168.71 axis=( 0.000000 0.000000 1.000000) - - Atom 2 C pos: ( 0.093253 0.053840 0.000000) Total sigma: 44.41 - -42.4700 -42.7640 -0.0000 - -42.7702 6.9392 -0.0000 - -0.0000 0.0000 168.7733 - - C 2 anisotropy: 186.54 eta: -0.7943 - C 2 sigma_11= 31.62 axis=( -0.499901 0.866082 0.000000) - C 2 sigma_22= -67.16 axis=( -0.866082 -0.499901 0.000000) - C 2 sigma_33= 168.77 axis=( 0.000000 0.000000 1.000000) - - Atom 3 C pos: ( 0.093253 -0.053840 0.000000) Total sigma: 44.41 - -42.4700 42.7640 0.0000 - 42.7702 6.9392 0.0000 - 0.0000 0.0000 168.7733 - - C 3 anisotropy: 186.54 eta: -0.7943 - C 3 sigma_11= 31.62 axis=( 0.499901 0.866082 0.000000) - C 3 sigma_22= -67.16 axis=( -0.866082 0.499901 0.000000) - C 3 sigma_33= 168.77 axis=( 0.000000 0.000000 1.000000) - - Atom 4 C pos: ( 0.000000 -0.107679 0.000000) Total sigma: 44.44 - 31.6601 -0.0000 0.0000 - -0.0000 -67.0630 -0.0000 - -0.0000 -0.0000 168.7144 - - C 4 anisotropy: 186.42 eta: -0.7944 - C 4 sigma_11= 31.66 axis=( -1.000000 0.000000 0.000000) - C 4 sigma_22= -67.06 axis=( -0.000000 -1.000000 0.000000) - C 4 sigma_33= 168.71 axis=( 0.000000 0.000000 1.000000) - - Atom 5 C pos: ( -0.093253 -0.053840 0.000000) Total sigma: 44.41 - -42.4700 -42.7640 -0.0000 - -42.7702 6.9392 -0.0000 - -0.0000 -0.0000 168.7733 - - C 5 anisotropy: 186.54 eta: -0.7943 - C 5 sigma_11= 31.62 axis=( -0.499901 0.866082 0.000000) - C 5 sigma_22= -67.16 axis=( -0.866082 -0.499901 0.000000) - C 5 sigma_33= 168.77 axis=( 0.000000 0.000000 1.000000) - - Atom 6 C pos: ( -0.093253 0.053840 0.000000) Total sigma: 44.41 - -42.4700 42.7640 -0.0000 - 42.7702 6.9392 -0.0000 - -0.0000 0.0000 168.7733 - - C 6 anisotropy: 186.54 eta: -0.7943 - C 6 sigma_11= 31.62 axis=( 0.499901 0.866082 0.000000) - C 6 sigma_22= -67.16 axis=( -0.866082 0.499901 0.000000) - C 6 sigma_33= 168.77 axis=( 0.000000 0.000000 1.000000) + Atom 1 C pos: ( 0.000000 0.107679 0.000000) Total sigma: 44.45 + 31.6737 -0.0000 -0.0000 + -0.0000 -67.0390 0.0000 + -0.0000 0.0000 168.7120 + + C 1 anisotropy: 186.39 eta: -0.7944 + C 1 sigma_11= 31.67 axis=( -1.000000 0.000000 0.000000) + C 1 sigma_22= -67.04 axis=( -0.000000 -1.000000 0.000000) + C 1 sigma_33= 168.71 axis=( 0.000000 0.000000 1.000000) + + Atom 2 C pos: ( 0.093253 0.053840 0.000000) Total sigma: 44.43 + -42.4485 -42.7595 0.0000 + -42.7657 6.9555 -0.0000 + 0.0000 0.0000 168.7710 + + C 2 anisotropy: 186.52 eta: -0.7943 + C 2 sigma_11= 31.64 axis=( -0.499901 0.866082 0.000000) + C 2 sigma_22= -67.13 axis=( -0.866082 -0.499901 0.000000) + C 2 sigma_33= 168.77 axis=( 0.000000 0.000000 1.000000) + + Atom 3 C pos: ( 0.093253 -0.053840 0.000000) Total sigma: 44.43 + -42.4485 42.7595 0.0000 + 42.7657 6.9555 0.0000 + 0.0000 -0.0000 168.7710 + + C 3 anisotropy: 186.52 eta: -0.7943 + C 3 sigma_11= 31.64 axis=( -0.499901 -0.866082 0.000000) + C 3 sigma_22= -67.13 axis=( 0.866082 -0.499901 0.000000) + C 3 sigma_33= 168.77 axis=( 0.000000 0.000000 1.000000) + + Atom 4 C pos: ( 0.000000 -0.107679 0.000000) Total sigma: 44.45 + 31.6737 -0.0000 0.0000 + -0.0000 -67.0390 0.0000 + -0.0000 -0.0000 168.7120 + + C 4 anisotropy: 186.39 eta: -0.7944 + C 4 sigma_11= 31.67 axis=( 1.000000 -0.000000 0.000000) + C 4 sigma_22= -67.04 axis=( 0.000000 1.000000 0.000000) + C 4 sigma_33= 168.71 axis=( 0.000000 0.000000 1.000000) + + Atom 5 C pos: ( -0.093253 -0.053840 0.000000) Total sigma: 44.43 + -42.4485 -42.7595 -0.0000 + -42.7657 6.9555 -0.0000 + -0.0000 -0.0000 168.7710 + + C 5 anisotropy: 186.52 eta: -0.7943 + C 5 sigma_11= 31.64 axis=( -0.499901 0.866082 0.000000) + C 5 sigma_22= -67.13 axis=( -0.866082 -0.499901 0.000000) + C 5 sigma_33= 168.77 axis=( 0.000000 0.000000 1.000000) + + Atom 6 C pos: ( -0.093253 0.053840 0.000000) Total sigma: 44.43 + -42.4485 42.7595 -0.0000 + 42.7657 6.9555 0.0000 + -0.0000 0.0000 168.7710 + + C 6 anisotropy: 186.52 eta: -0.7943 + C 6 sigma_11= 31.64 axis=( -0.499901 -0.866082 0.000000) + C 6 sigma_22= -67.13 axis=( 0.866082 -0.499901 0.000000) + C 6 sigma_33= 168.77 axis=( 0.000000 0.000000 1.000000) Atom 7 H pos: ( 0.000000 0.191523 0.000000) Total sigma: 22.51 - 23.5813 -0.0000 -0.0000 - -0.0000 23.3783 -0.0000 - -0.0000 0.0000 20.5681 + 23.5806 -0.0000 0.0000 + -0.0000 23.3786 0.0000 + 0.0000 0.0000 20.5676 - H 7 anisotropy: -2.91 eta: -0.1046 - H 7 sigma_11= 23.38 axis=( 0.000000 1.000000 0.000000) - H 7 sigma_22= 23.58 axis=( -1.000000 0.000000 0.000000) - H 7 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) + H 7 anisotropy: -2.91 eta: -0.1040 + H 7 sigma_11= 23.38 axis=( 0.000000 1.000000 0.000000) + H 7 sigma_22= 23.58 axis=( -1.000000 0.000000 0.000000) + H 7 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) Atom 8 H pos: ( 0.165864 0.095761 0.000000) Total sigma: 22.51 - 23.3949 -0.1850 0.0000 - -0.1848 23.5721 0.0000 - 0.0000 0.0000 20.5736 + 23.3949 -0.1845 0.0000 + -0.1843 23.5716 0.0000 + 0.0000 0.0000 20.5731 - H 8 anisotropy: -2.91 eta: -0.2114 - H 8 sigma_11= 23.28 axis=( 0.846239 0.532803 0.000000) - H 8 sigma_22= 23.69 axis=( -0.532803 0.846239 0.000000) - H 8 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) + H 8 anisotropy: -2.91 eta: -0.2108 + H 8 sigma_11= 23.28 axis=( 0.846184 0.532892 0.000000) + H 8 sigma_22= 23.69 axis=( -0.532892 0.846184 0.000000) + H 8 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) Atom 9 H pos: ( 0.165864 -0.095761 0.000000) Total sigma: 22.51 - 23.3949 0.1850 0.0000 - 0.1848 23.5721 -0.0000 - -0.0000 -0.0000 20.5736 + 23.3949 0.1845 0.0000 + 0.1843 23.5716 0.0000 + 0.0000 -0.0000 20.5731 - H 9 anisotropy: -2.91 eta: -0.2114 - H 9 sigma_11= 23.28 axis=( -0.846239 0.532803 0.000000) - H 9 sigma_22= 23.69 axis=( -0.532803 -0.846239 0.000000) - H 9 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) + H 9 anisotropy: -2.91 eta: -0.2108 + H 9 sigma_11= 23.28 axis=( -0.846184 0.532892 0.000000) + H 9 sigma_22= 23.69 axis=( -0.532892 -0.846184 0.000000) + H 9 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) Atom 10 H pos: ( 0.000000 -0.191523 0.000000) Total sigma: 22.51 - 23.5813 -0.0000 0.0000 - -0.0000 23.3783 -0.0000 - -0.0000 -0.0000 20.5681 + 23.5806 -0.0000 0.0000 + -0.0000 23.3786 -0.0000 + -0.0000 -0.0000 20.5676 - H 10 anisotropy: -2.91 eta: -0.1046 - H 10 sigma_11= 23.38 axis=( 0.000000 1.000000 0.000000) - H 10 sigma_22= 23.58 axis=( -1.000000 0.000000 0.000000) - H 10 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) + H 10 anisotropy: -2.91 eta: -0.1040 + H 10 sigma_11= 23.38 axis=( 0.000000 1.000000 0.000000) + H 10 sigma_22= 23.58 axis=( -1.000000 0.000000 0.000000) + H 10 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) Atom 11 H pos: ( -0.165864 -0.095761 0.000000) Total sigma: 22.51 - 23.3949 -0.1850 -0.0000 - -0.1848 23.5721 -0.0000 - 0.0000 -0.0000 20.5736 + 23.3949 -0.1845 -0.0000 + -0.1843 23.5716 -0.0000 + -0.0000 -0.0000 20.5731 - H 11 anisotropy: -2.91 eta: -0.2114 - H 11 sigma_11= 23.28 axis=( 0.846239 0.532803 0.000000) - H 11 sigma_22= 23.69 axis=( -0.532803 0.846239 0.000000) - H 11 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) + H 11 anisotropy: -2.91 eta: -0.2108 + H 11 sigma_11= 23.28 axis=( 0.846184 0.532892 0.000000) + H 11 sigma_22= 23.69 axis=( -0.532892 0.846184 0.000000) + H 11 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) Atom 12 H pos: ( -0.165864 0.095761 0.000000) Total sigma: 22.51 - 23.3949 0.1850 -0.0000 - 0.1848 23.5721 0.0000 - -0.0000 0.0000 20.5736 + 23.3949 0.1845 -0.0000 + 0.1843 23.5716 0.0000 + -0.0000 0.0000 20.5731 - H 12 anisotropy: -2.91 eta: -0.2114 - H 12 sigma_11= 23.28 axis=( -0.846239 0.532803 0.000000) - H 12 sigma_22= 23.69 axis=( -0.532803 -0.846239 0.000000) - H 12 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) + H 12 anisotropy: -2.91 eta: -0.2108 + H 12 sigma_11= 23.28 axis=( -0.846184 0.532892 0.000000) + H 12 sigma_22= 23.69 axis=( -0.532892 -0.846184 0.000000) + H 12 sigma_33= 20.57 axis=( 0.000000 0.000000 1.000000) Initialization: - gipaw_setup : 0.48s CPU 0.56s WALL ( 1 calls) + gipaw_setup : 0.36s CPU 0.46s WALL ( 1 calls) Linear response - greenf : 63.27s CPU 67.67s WALL ( 24 calls) - cgsolve : 62.74s CPU 67.12s WALL ( 24 calls) - ch_psi : 59.76s CPU 63.94s WALL ( 485 calls) - h_psiq : 52.78s CPU 56.71s WALL ( 485 calls) + greenf : 266.15s CPU 358.75s WALL ( 24 calls) + cgsolve : 263.61s CPU 355.12s WALL ( 24 calls) + ch_psi : 241.59s CPU 325.55s WALL ( 485 calls) + h_psiq : 215.00s CPU 289.13s WALL ( 485 calls) Apply operators - h_psi : 66.33s CPU 70.66s WALL ( 2060 calls) - apply_vel : 2.52s CPU 2.57s WALL ( 21 calls) + h_psi : 254.51s CPU 343.51s WALL ( 2076 calls) + apply_vel : 3.29s CPU 4.24s WALL ( 21 calls) Induced current - j_para : 22.15s CPU 23.95s WALL ( 27 calls) - biot_savart : 0.82s CPU 0.87s WALL ( 1 calls) + j_para : 53.17s CPU 75.35s WALL ( 27 calls) + biot_savart : 0.46s CPU 0.53s WALL ( 1 calls) Other routines General routines - calbec : 10.44s CPU 10.99s WALL ( 4794 calls) - fft : 1.60s CPU 1.66s WALL ( 43 calls) - ffts : 0.06s CPU 0.06s WALL ( 10 calls) - fftw : 61.25s CPU 65.87s WALL ( 22952 calls) + calbec : 94.06s CPU 128.00s WALL ( 4826 calls) + fft : 0.94s CPU 1.16s WALL ( 42 calls) + ffts : 0.23s CPU 0.27s WALL ( 10 calls) + fftw : 257.76s CPU 352.79s WALL ( 22984 calls) davcio : 0.01s CPU 0.01s WALL ( 16 calls) Parallel routines + fft_scatter : 243.86s CPU 335.73s WALL ( 23036 calls) Plugins - GIPAW : 2m 1.53s CPU 2m 9.33s WALL + GIPAW : 8m 7.51s CPU 11m 4.93s WALL - This run was terminated on: 11:59: 8 29May2019 + This run was terminated on: 8:59:28 13May2024 =------------------------------------------------------------------------------= JOB DONE. diff --git a/examples/benzene-USPP/benzene-scf.in b/examples/benzene-USPP/benzene-scf.in index c06309e..fd1e637 100644 --- a/examples/benzene-USPP/benzene-scf.in +++ b/examples/benzene-USPP/benzene-scf.in @@ -16,7 +16,6 @@ ntyp = 2 ecutwfc = 35 ecutrho = 350 - spline_ps = .true. / &electrons diagonalization = 'david' diff --git a/examples/benzene-USPP/benzene-scf.out b/examples/benzene-USPP/benzene-scf.out index 67a8e80..30ee25c 100644 --- a/examples/benzene-USPP/benzene-scf.out +++ b/examples/benzene-USPP/benzene-scf.out @@ -1,26 +1,29 @@ - Program PWSCF v.6.4.1 starts on 29May2019 at 11:23:57 + Program PWSCF v.7.3.1 starts on 13May2024 at 8:47: 7 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 + Parallel version (MPI), running on 8 processors MPI processes distributed on 1 nodes - R & G space division: proc/nbgrp/npool/nimage = 4 + 24205 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) = 3 - + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used @@ -28,10 +31,12 @@ Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW - Min 3940 1574 392 236599 59870 7470 - Max 3941 1576 393 236600 59871 7471 + Min 1970 787 196 118299 29935 3734 + Max 1971 789 197 118300 29936 3736 Sum 15763 6301 1571 946397 239481 29883 + Using Slab Decomposition + bravais-lattice index = 8 @@ -43,10 +48,11 @@ number of Kohn-Sham states= 15 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 350.0000 Ry - convergence threshold = 1.0E-08 + scf convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) celldm(1)= 24.426600 celldm(2)= 0.948940 celldm(3)= 0.618908 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 @@ -87,8 +93,8 @@ atomic species valence mass pseudopotential - C 4.00 12.00000 C ( 1.00) - H 1.00 2.00000 H ( 1.00) + C 4.00 12.00000 C ( 1.00) + H 1.00 2.00000 H ( 1.00) 8 Sym. Ops., with inversion, found @@ -97,18 +103,18 @@ Cartesian axes site n. atom positions (alat units) - 1 C tau( 1) = ( 0.0000000 0.1076793 0.0000000 ) - 2 C tau( 2) = ( 0.0932530 0.0538396 0.0000000 ) - 3 C tau( 3) = ( 0.0932530 -0.0538396 0.0000000 ) - 4 C tau( 4) = ( 0.0000000 -0.1076793 0.0000000 ) - 5 C tau( 5) = ( -0.0932530 -0.0538396 0.0000000 ) - 6 C tau( 6) = ( -0.0932530 0.0538396 0.0000000 ) - 7 H tau( 7) = ( 0.0000000 0.1915227 0.0000000 ) - 8 H tau( 8) = ( 0.1658635 0.0957613 0.0000000 ) - 9 H tau( 9) = ( 0.1658635 -0.0957613 0.0000000 ) - 10 H tau( 10) = ( 0.0000000 -0.1915227 0.0000000 ) - 11 H tau( 11) = ( -0.1658635 -0.0957613 0.0000000 ) - 12 H tau( 12) = ( -0.1658635 0.0957613 0.0000000 ) + 1 C tau( 1) = ( 0.0000000 0.1076793 0.0000000 ) + 2 C tau( 2) = ( 0.0932530 0.0538396 0.0000000 ) + 3 C tau( 3) = ( 0.0932530 -0.0538396 0.0000000 ) + 4 C tau( 4) = ( 0.0000000 -0.1076793 0.0000000 ) + 5 C tau( 5) = ( -0.0932530 -0.0538396 0.0000000 ) + 6 C tau( 6) = ( -0.0932530 0.0538396 0.0000000 ) + 7 H tau( 7) = ( 0.0000000 0.1915227 0.0000000 ) + 8 H tau( 8) = ( 0.1658635 0.0957613 0.0000000 ) + 9 H tau( 9) = ( 0.1658635 -0.0957613 0.0000000 ) + 10 H tau( 10) = ( 0.0000000 -0.1915227 0.0000000 ) + 11 H tau( 11) = ( -0.1658635 -0.0957613 0.0000000 ) + 12 H tau( 12) = ( -0.1658635 0.0957613 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat @@ -118,18 +124,18 @@ Smooth grid: 239481 G-vectors FFT dimensions: ( 96, 90, 60) - Estimated max dynamical RAM per process > 431.54 MB + Estimated max dynamical RAM per process > 182.47 MB - Estimated total dynamical RAM > 1.69 GB + Estimated total dynamical RAM > 1.43 GB Initial potential from superposition of free atoms - starting charge 29.99964, renormalised to 30.00000 + starting charge 29.9996, renormalised to 30.0000 negative rho (up, down): 1.636E-05 0.000E+00 Starting wfcs are 60 randomized atomic wfcs - total cpu time spent up to now is 3.8 secs + total cpu time spent up to now is 7.4 secs Self-consistent Calculation @@ -137,188 +143,184 @@ Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 4.0 - negative rho (up, down): 5.650E-05 0.000E+00 + negative rho (up, down): 5.616E-05 0.000E+00 - total cpu time spent up to now is 6.0 secs + total cpu time spent up to now is 13.4 secs - total energy = -75.17267511 Ry - Harris-Foulkes estimate = -76.20162090 Ry - estimated scf accuracy < 1.54726785 Ry + total energy = -75.17957122 Ry + estimated scf accuracy < 1.53698886 Ry iteration # 2 ecut= 35.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 5.16E-03, avg # of iterations = 2.0 + ethr = 5.12E-03, avg # of iterations = 2.0 - negative rho (up, down): 9.604E-04 0.000E+00 + negative rho (up, down): 7.288E-04 0.000E+00 - total cpu time spent up to now is 7.9 secs + total cpu time spent up to now is 18.2 secs - total energy = -75.47003830 Ry - Harris-Foulkes estimate = -75.73367247 Ry - estimated scf accuracy < 0.44943337 Ry + total energy = -75.51917070 Ry + estimated scf accuracy < 0.34590412 Ry iteration # 3 ecut= 35.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.50E-03, avg # of iterations = 2.0 + ethr = 1.15E-03, avg # of iterations = 2.0 - negative rho (up, down): 1.073E-04 0.000E+00 + negative rho (up, down): 1.359E-04 0.000E+00 - total cpu time spent up to now is 9.9 secs + total cpu time spent up to now is 22.3 secs - total energy = -75.58339591 Ry - Harris-Foulkes estimate = -75.59534777 Ry - estimated scf accuracy < 0.02227677 Ry + total energy = -75.58717398 Ry + estimated scf accuracy < 0.00822747 Ry iteration # 4 ecut= 35.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 7.43E-05, avg # of iterations = 2.0 + ethr = 2.74E-05, avg # of iterations = 2.0 - negative rho (up, down): 1.041E-04 0.000E+00 + negative rho (up, down): 1.010E-04 0.000E+00 - total cpu time spent up to now is 11.8 secs + total cpu time spent up to now is 27.2 secs - total energy = -75.58843475 Ry - Harris-Foulkes estimate = -75.58843902 Ry - estimated scf accuracy < 0.00013029 Ry + total energy = -75.58841774 Ry + estimated scf accuracy < 0.00034969 Ry iteration # 5 ecut= 35.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 4.34E-07, avg # of iterations = 3.0 + ethr = 1.17E-06, avg # of iterations = 2.0 - negative rho (up, down): 1.032E-04 0.000E+00 + negative rho (up, down): 1.044E-04 0.000E+00 - total cpu time spent up to now is 13.9 secs + total cpu time spent up to now is 34.0 secs - total energy = -75.58849516 Ry - Harris-Foulkes estimate = -75.58851015 Ry - estimated scf accuracy < 0.00003832 Ry + total energy = -75.58849874 Ry + estimated scf accuracy < 0.00001301 Ry iteration # 6 ecut= 35.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.28E-07, avg # of iterations = 2.0 + ethr = 4.34E-08, avg # of iterations = 3.0 - negative rho (up, down): 1.025E-04 0.000E+00 + negative rho (up, down): 1.028E-04 0.000E+00 - total cpu time spent up to now is 15.9 secs + total cpu time spent up to now is 39.5 secs - total energy = -75.58850154 Ry - Harris-Foulkes estimate = -75.58850160 Ry - estimated scf accuracy < 0.00000038 Ry + total energy = -75.58850157 Ry + estimated scf accuracy < 0.00000152 Ry iteration # 7 ecut= 35.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.26E-09, avg # of iterations = 2.0 + ethr = 5.08E-09, avg # of iterations = 2.0 negative rho (up, down): 1.026E-04 0.000E+00 - total cpu time spent up to now is 17.9 secs + total cpu time spent up to now is 43.3 secs - total energy = -75.58850160 Ry - Harris-Foulkes estimate = -75.58850164 Ry - estimated scf accuracy < 0.00000006 Ry + total energy = -75.58850152 Ry + estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 35.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.89E-10, avg # of iterations = 2.0 + ethr = 9.37E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.025E-04 0.000E+00 + + total cpu time spent up to now is 48.3 secs + + total energy = -75.58850162 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 9 ecut= 35.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.25E-10, avg # of iterations = 4.0 negative rho (up, down): 1.026E-04 0.000E+00 - total cpu time spent up to now is 19.7 secs + total cpu time spent up to now is 53.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29883 PWs) bands (ev): - -20.6808 -17.8778 -17.8778 -14.2616 -14.2613 -12.3512 -10.6052 -10.3422 - -9.6531 -9.6523 -8.5211 -7.6424 -7.6423 -5.7702 -5.7702 + -20.6812 -17.8781 -17.8781 -14.2619 -14.2616 -12.3514 -10.6053 -10.3426 + -9.6534 -9.6526 -8.5214 -7.6427 -7.6425 -5.7705 -5.7705 - highest occupied level (ev): -5.7702 + highest occupied level (ev): -5.7705 ! total energy = -75.58850162 Ry - Harris-Foulkes estimate = -75.58850162 Ry - estimated scf accuracy < 2.4E-09 Ry + estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: + one-electron contribution = -291.34298716 Ry + hartree contribution = 149.34607725 Ry + xc contribution = -25.45054266 Ry + ewald contribution = 91.85895095 Ry - one-electron contribution = -291.34197075 Ry - hartree contribution = 149.34494876 Ry - xc contribution = -25.45042969 Ry - ewald contribution = 91.85895005 Ry - - convergence has been achieved in 8 iterations + convergence has been achieved in 9 iterations negative rho (up, down): 1.026E-04 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): - atom 1 type 1 force = 0.00000000 -0.00440681 0.00000000 - atom 2 type 1 force = -0.00374328 -0.00164858 0.00000000 - atom 3 type 1 force = -0.00374328 0.00164858 0.00000000 - atom 4 type 1 force = 0.00000000 0.00440681 0.00000000 - atom 5 type 1 force = 0.00374328 0.00164858 0.00000000 - atom 6 type 1 force = 0.00374328 -0.00164858 0.00000000 - atom 7 type 2 force = 0.00000000 0.01182517 0.00000000 - atom 8 type 2 force = 0.01020909 0.00581766 0.00000000 - atom 9 type 2 force = 0.01020909 -0.00581766 0.00000000 - atom 10 type 2 force = 0.00000000 -0.01182517 0.00000000 - atom 11 type 2 force = -0.01020909 -0.00581766 0.00000000 - atom 12 type 2 force = -0.01020909 0.00581766 0.00000000 - - Total force = 0.030622 Total SCF correction = 0.000097 - - Writing output data file benzene.save/ + atom 1 type 1 force = 0.00000000 -0.00441898 0.00000000 + atom 2 type 1 force = -0.00375330 -0.00165387 0.00000000 + atom 3 type 1 force = -0.00375330 0.00165387 -0.00000000 + atom 4 type 1 force = 0.00000000 0.00441898 0.00000000 + atom 5 type 1 force = 0.00375330 0.00165387 0.00000000 + atom 6 type 1 force = 0.00375330 -0.00165387 -0.00000000 + atom 7 type 2 force = 0.00000000 0.01181416 0.00000000 + atom 8 type 2 force = 0.01019960 0.00581220 -0.00000000 + atom 9 type 2 force = 0.01019960 -0.00581220 0.00000000 + atom 10 type 2 force = 0.00000000 -0.01181416 0.00000000 + atom 11 type 2 force = -0.01019960 -0.00581220 -0.00000000 + atom 12 type 2 force = -0.01019960 0.00581220 0.00000000 + + Total force = 0.030606 Total SCF correction = 0.000117 + + Writing all to output data dir /tmp/ceresoli/benzene.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions - init_run : 3.40s CPU 3.72s WALL ( 1 calls) - electrons : 14.05s CPU 16.01s WALL ( 1 calls) - forces : 2.37s CPU 2.52s WALL ( 1 calls) + init_run : 3.39s CPU 4.91s WALL ( 1 calls) + electrons : 33.82s CPU 46.83s WALL ( 1 calls) + forces : 1.17s CPU 1.56s WALL ( 1 calls) Called by init_run: - wfcinit : 0.51s CPU 0.55s WALL ( 1 calls) - potinit : 1.19s CPU 1.32s WALL ( 1 calls) - hinit0 : 1.13s CPU 1.16s WALL ( 1 calls) + wfcinit : 1.37s CPU 2.10s WALL ( 1 calls) + potinit : 0.68s CPU 0.74s WALL ( 1 calls) + hinit0 : 0.31s CPU 0.59s WALL ( 1 calls) Called by electrons: - c_bands : 3.02s CPU 3.26s WALL ( 8 calls) - sum_band : 3.85s CPU 4.62s WALL ( 8 calls) - v_of_rho : 4.12s CPU 4.56s WALL ( 9 calls) - newd : 2.36s CPU 2.92s WALL ( 9 calls) - mix_rho : 0.90s CPU 0.93s WALL ( 8 calls) + c_bands : 18.10s CPU 25.06s WALL ( 9 calls) + sum_band : 5.11s CPU 7.72s WALL ( 9 calls) + v_of_rho : 4.68s CPU 5.54s WALL ( 10 calls) + newd : 2.00s CPU 3.04s WALL ( 10 calls) + mix_rho : 2.82s CPU 3.89s WALL ( 9 calls) Called by c_bands: - init_us_2 : 0.10s CPU 0.10s WALL ( 17 calls) - cegterg : 2.89s CPU 3.12s WALL ( 8 calls) - - Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls) - addusdens : 2.69s CPU 3.32s WALL ( 8 calls) + init_us_2 : 0.04s CPU 0.04s WALL ( 19 calls) + cegterg : 17.73s CPU 24.59s WALL ( 9 calls) Called by *egterg: - h_psi : 3.09s CPU 3.33s WALL ( 28 calls) - s_psi : 0.09s CPU 0.09s WALL ( 28 calls) - g_psi : 0.01s CPU 0.01s WALL ( 19 calls) - cdiaghg : 0.00s CPU 0.01s WALL ( 27 calls) + cdiaghg : 0.23s CPU 0.39s WALL ( 32 calls) + h_psi : 16.43s CPU 22.73s WALL ( 33 calls) + s_psi : 0.05s CPU 0.05s WALL ( 33 calls) + g_psi : 0.00s CPU 0.00s WALL ( 23 calls) Called by h_psi: - h_psi:pot : 3.08s CPU 3.30s WALL ( 28 calls) - h_psi:calbec : 0.04s CPU 0.07s WALL ( 28 calls) - vloc_psi : 2.94s CPU 3.14s WALL ( 28 calls) - add_vuspsi : 0.11s CPU 0.09s WALL ( 28 calls) + h_psi:calbec : 1.44s CPU 1.99s WALL ( 33 calls) + vloc_psi : 14.91s CPU 20.64s WALL ( 33 calls) + add_vuspsi : 0.06s CPU 0.08s WALL ( 33 calls) General routines - calbec : 0.06s CPU 0.10s WALL ( 40 calls) - fft : 4.42s CPU 4.83s WALL ( 126 calls) - ffts : 0.10s CPU 0.14s WALL ( 17 calls) - fftw : 2.66s CPU 2.85s WALL ( 978 calls) - interpolate : 0.40s CPU 0.46s WALL ( 9 calls) + calbec : 2.01s CPU 2.77s WALL ( 46 calls) + fft : 3.20s CPU 4.21s WALL ( 139 calls) + ffts : 0.33s CPU 0.43s WALL ( 19 calls) + fftw : 16.68s CPU 23.41s WALL ( 1039 calls) + interpolate : 0.37s CPU 0.55s WALL ( 10 calls) Parallel routines - fft_scatt_xy : 1.30s CPU 1.35s WALL ( 1121 calls) - fft_scatt_yz : 2.19s CPU 2.59s WALL ( 1121 calls) - PWSCF : 19.87s CPU 22.37s WALL + PWSCF : 40.95s CPU 57.47s WALL - This run was terminated on: 11:24:19 29May2019 + This run was terminated on: 8:48: 5 13May2024 =------------------------------------------------------------------------------= JOB DONE. diff --git a/examples/benzene-USPP/benzene.nmr.magres b/examples/benzene-USPP/benzene.nmr.magres index 18db8d8..382066f 100644 --- a/examples/benzene-USPP/benzene.nmr.magres +++ b/examples/benzene-USPP/benzene.nmr.magres @@ -1,45 +1,55 @@ #$magres-abinitio-v1.0 - +[calculation] +calc_code QE-GIPAW +calc_code_version 7.3.1 +calc_code_version_git 79d3a03b7bdc4325e66f3fad02a24c6e6e3e5806 +calc_name +calc_prefix benzene +calc_xcfunctional PBE +calc_xcfunctional_long SLA PW PBX PBC +calc_cutoffenergy 35.00 Ry +calc_cutoffenergy_rho 350.00 Ry +calc_pspot C.pbe-rrkjus-gipaw-dc.UPF +calc_pspot H.pbe-rrkjus-gipaw-dc.UPF +calc_kpoint_mp_grid 1 1 1 +calc_kpoint_mp_offset 0.00 0.00 0.00 +[/calculation] +[atoms] units lattice Angstrom lattice 12.926000 0.000000 0.000000 0.000000 12.266000 0.000000 0.000000 0.000000 8.000000 units atom Angstrom - atom C C 1 0.000000 1.391862 0.000000 - atom C C 2 1.205388 0.695931 0.000000 - atom C C 3 1.205388 -0.695931 0.000000 - atom C C 4 0.000000 -1.391862 0.000000 - atom C C 5 -1.205388 -0.695931 0.000000 - atom C C 6 -1.205388 0.695931 0.000000 - atom H H 7 0.000000 2.475623 0.000000 - atom H H 8 2.143952 1.237811 0.000000 - atom H H 9 2.143952 -1.237811 0.000000 - atom H H 10 0.000000 -2.475623 0.000000 - atom H H 11 -2.143952 -1.237811 0.000000 - atom H H 12 -2.143952 1.237811 0.000000 - + atom C C 1 0.000000 1.391862 0.000000 + atom C C 2 1.205388 0.695931 0.000000 + atom C C 3 1.205388 -0.695931 0.000000 + atom C C 4 0.000000 -1.391862 0.000000 + atom C C 5 -1.205388 -0.695931 0.000000 + atom C C 6 -1.205388 0.695931 0.000000 + atom H H 7 0.000000 2.475623 0.000000 + atom H H 8 2.143952 1.237811 0.000000 + atom H H 9 2.143952 -1.237811 0.000000 + atom H H 10 0.000000 -2.475623 0.000000 + atom H H 11 -2.143952 -1.237811 0.000000 + atom H H 12 -2.143952 1.237811 0.000000 +[/atoms] - +[magres] units sus 10^-6.cm^3.mol^-1 - sus -18.1854 0.0000 0.0000 0.0000 -18.2113 0.0000 0.0000 0.0000 -49.0141 + sus -16.4499 0.0000 0.0000 0.0000 -16.3795 0.0000 0.0000 0.0000 -46.8071 units ms ppm - ms C 1 31.6601 0.0000 0.0000 -0.0000 -67.0630 0.0000 -0.0000 0.0000 168.7144 - ms C 2 -42.4700 -42.7640 -0.0000 -42.7702 6.9392 -0.0000 -0.0000 0.0000 168.7733 - ms C 3 -42.4700 42.7640 0.0000 42.7702 6.9392 0.0000 0.0000 0.0000 168.7733 - ms C 4 31.6601 -0.0000 0.0000 -0.0000 -67.0630 -0.0000 -0.0000 -0.0000 168.7144 - ms C 5 -42.4700 -42.7640 -0.0000 -42.7702 6.9392 -0.0000 -0.0000 -0.0000 168.7733 - ms C 6 -42.4700 42.7640 -0.0000 42.7702 6.9392 -0.0000 -0.0000 0.0000 168.7733 - ms H 7 23.5813 -0.0000 -0.0000 -0.0000 23.3783 -0.0000 -0.0000 0.0000 20.5681 - ms H 8 23.3949 -0.1850 0.0000 -0.1848 23.5721 0.0000 0.0000 0.0000 20.5736 - ms H 9 23.3949 0.1850 0.0000 0.1848 23.5721 -0.0000 -0.0000 -0.0000 20.5736 - ms H 10 23.5813 -0.0000 0.0000 -0.0000 23.3783 -0.0000 -0.0000 -0.0000 20.5681 - ms H 11 23.3949 -0.1850 -0.0000 -0.1848 23.5721 -0.0000 0.0000 -0.0000 20.5736 - ms H 12 23.3949 0.1850 -0.0000 0.1848 23.5721 0.0000 -0.0000 0.0000 20.5736 - + ms C 1 31.6737 -0.0000 -0.0000 -0.0000 -67.0390 0.0000 -0.0000 0.0000 168.7120 + ms C 2 -42.4485 -42.7595 0.0000 -42.7657 6.9555 -0.0000 0.0000 0.0000 168.7710 + ms C 3 -42.4485 42.7595 0.0000 42.7657 6.9555 0.0000 0.0000 -0.0000 168.7710 + ms C 4 31.6737 -0.0000 0.0000 -0.0000 -67.0390 0.0000 -0.0000 -0.0000 168.7120 + ms C 5 -42.4485 -42.7595 -0.0000 -42.7657 6.9555 -0.0000 -0.0000 -0.0000 168.7710 + ms C 6 -42.4485 42.7595 -0.0000 42.7657 6.9555 0.0000 -0.0000 0.0000 168.7710 + ms H 7 23.5806 -0.0000 0.0000 -0.0000 23.3786 0.0000 0.0000 0.0000 20.5676 + ms H 8 23.3949 -0.1845 0.0000 -0.1843 23.5716 0.0000 0.0000 0.0000 20.5731 + ms H 9 23.3949 0.1845 0.0000 0.1843 23.5716 0.0000 0.0000 -0.0000 20.5731 + ms H 10 23.5806 -0.0000 0.0000 -0.0000 23.3786 -0.0000 -0.0000 -0.0000 20.5676 + ms H 11 23.3949 -0.1845 -0.0000 -0.1843 23.5716 -0.0000 -0.0000 -0.0000 20.5731 + ms H 12 23.3949 0.1845 -0.0000 0.1843 23.5716 0.0000 -0.0000 0.0000 20.5731 +[/magres] - - calc_name benzene - calc_code QE-GIPAW 6.x - calc_code_version git5391d9015a1d0d7f243b4ea6da3c02ea5229b7f7 - diff --git a/src/gipaw_routines.f90 b/src/gipaw_routines.f90 index 99f6eb0..489cfff 100644 --- a/src/gipaw_routines.f90 +++ b/src/gipaw_routines.f90 @@ -84,6 +84,12 @@ SUBROUTINE gipaw_readin() if (iverbosity /= -1) & call errore('gipaw_readin', '*** iverbosity is obsolete, use verbosity instead ***', 1) + if (spline_ps) then + write(stdout,'(5X,''*** warning: spline_ps is deprecated and it will be removed ***'')') + write(stdout,'(5X,''*** warning: spline_ps is now set to .false. ***'')') + spline_ps = .false. + endif + select case (diagonalization) case('david') isolve = 0 diff --git a/src/gipaw_version.f90 b/src/gipaw_version.f90 index d06e6f8..9da55e0 100644 --- a/src/gipaw_version.f90 +++ b/src/gipaw_version.f90 @@ -15,6 +15,6 @@ MODULE gipaw_version ! SAVE ! - CHARACTER (LEN=40) :: gipaw_git_revision = "916a344359cb8478c93d46541e4286b75bd881c4" + CHARACTER (LEN=40) :: gipaw_git_revision = "79d3a03b7bdc4325e66f3fad02a24c6e6e3e5806" ! END MODULE gipaw_version