mirror of https://gitlab.com/QEF/q-e.git
increasing the threshold for rmm tests
conv_thr for rmm tests in pw_scf increased from 1.d-15 to 1.d-12 modified: pw_scf/scf-rmm-gamma.in modified: pw_scf/scf-rmm-k.in modified: pw_scf/scf-rmm-paro-gamma.in modified: pw_scf/scf-rmm-paro-k.in
This commit is contained in:
Pietro Delugas
parent
9348472d7f
commit
7bb02063e3
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@ -1,10 +1,11 @@
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Program PWSCF v.6.7MaX starts on 10Dec2020 at 14:35: 6
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Program PWSCF v.6.8 starts on 12Aug2021 at 19:51:17
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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@ -15,12 +16,14 @@
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading input from scf-paro-k.in
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4017 MiB available memory on the printing compute node when the environment starts
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Reading input from scf-rmm-paro-k.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Max angular momentum in pseudopotentials (lmaxx) = 4
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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@ -40,6 +43,8 @@
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Max 217 217 64 4157 4157 642
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Sum 859 859 253 16625 16625 2565
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Using Slab Decomposition
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bravais-lattice index = 2
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@ -51,7 +56,7 @@
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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scf convergence threshold = 1.0E-15
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scf convergence threshold = 1.0E-12
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBE
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@ -72,7 +77,7 @@
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PseudoPot. # 1 for Si read from file:
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/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/Si.pbe-rrkj.UPF
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/scratch/pdelugas/qe_gitlab/test-suite/..//pseudo/Si.pbe-rrkj.UPF
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MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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@ -101,9 +106,9 @@
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Dense grid: 16625 G-vectors FFT dimensions: ( 36, 36, 36)
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Estimated max dynamical RAM per process > 3.05 MB
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Estimated max dynamical RAM per process > 3.27 MB
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Estimated total dynamical RAM > 12.18 MB
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Estimated total dynamical RAM > 13.08 MB
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Initial potential from superposition of free atoms
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@ -124,77 +129,68 @@
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ParO style diagonalization
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ethr = 8.14E-04, avg # of iterations = 2.1
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total cpu time spent up to now is 0.1 secs
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total cpu time spent up to now is 0.2 secs
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total energy = -15.72557968 Ry
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estimated scf accuracy < 0.06566297 Ry
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iteration # 2 ecut= 60.00 Ry beta= 0.70
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ParO style diagonalization
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ethr = 8.21E-04, avg # of iterations = 3.4
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RMM-DIIS diagonalization
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ethr = 8.21E-04, avg # of iterations = 2.5
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total cpu time spent up to now is 0.1 secs
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total cpu time spent up to now is 0.2 secs
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total energy = -15.72844977 Ry
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estimated scf accuracy < 0.00255357 Ry
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total energy = -15.72809299 Ry
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estimated scf accuracy < 0.00292158 Ry
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iteration # 3 ecut= 60.00 Ry beta= 0.70
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ParO style diagonalization
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ethr = 3.19E-05, avg # of iterations = 3.8
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RMM-DIIS diagonalization
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ethr = 3.65E-05, avg # of iterations = 3.2
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total cpu time spent up to now is 0.2 secs
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total energy = -15.72857156 Ry
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estimated scf accuracy < 0.00005097 Ry
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total energy = -15.72852767 Ry
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estimated scf accuracy < 0.00006412 Ry
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iteration # 4 ecut= 60.00 Ry beta= 0.70
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ParO style diagonalization
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ethr = 6.37E-07, avg # of iterations = 4.1
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RMM-DIIS diagonalization
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ethr = 8.02E-07, avg # of iterations = 4.4
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total cpu time spent up to now is 0.2 secs
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total energy = -15.72857533 Ry
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estimated scf accuracy < 0.00000040 Ry
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total energy = -15.72857442 Ry
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estimated scf accuracy < 0.00000079 Ry
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iteration # 5 ecut= 60.00 Ry beta= 0.70
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ParO style diagonalization
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ethr = 4.98E-09, avg # of iterations = 5.1
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RMM-DIIS diagonalization
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ethr = 9.90E-09, avg # of iterations = 4.6
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total cpu time spent up to now is 0.2 secs
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total cpu time spent up to now is 0.3 secs
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total energy = -15.72857544 Ry
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estimated scf accuracy < 0.00000002 Ry
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total energy = -15.72857541 Ry
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estimated scf accuracy < 0.00000007 Ry
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iteration # 6 ecut= 60.00 Ry beta= 0.70
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ParO style diagonalization
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ethr = 2.85E-10, avg # of iterations = 5.0
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ethr = 8.59E-10, avg # of iterations = 5.2
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total cpu time spent up to now is 0.2 secs
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total cpu time spent up to now is 0.3 secs
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total energy = -15.72857544 Ry
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estimated scf accuracy < 4.0E-11 Ry
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estimated scf accuracy < 6.0E-09 Ry
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iteration # 7 ecut= 60.00 Ry beta= 0.70
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ParO style diagonalization
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ethr = 4.94E-13, avg # of iterations = 5.5
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RMM-DIIS diagonalization
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ethr = 7.48E-11, avg # of iterations = 2.9
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total cpu time spent up to now is 0.3 secs
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total energy = -15.72857544 Ry
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estimated scf accuracy < 7.8E-12 Ry
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estimated scf accuracy < 5.9E-10 Ry
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iteration # 8 ecut= 60.00 Ry beta= 0.70
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ParO style diagonalization
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ethr = 1.00E-13, avg # of iterations = 5.1
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total cpu time spent up to now is 0.3 secs
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total energy = -15.72857544 Ry
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estimated scf accuracy < 8.5E-15 Ry
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iteration # 9 ecut= 60.00 Ry beta= 0.70
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ParO style diagonalization
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ethr = 1.00E-13, avg # of iterations = 2.0
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RMM-DIIS diagonalization
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ethr = 7.37E-12, avg # of iterations = 3.2
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total cpu time spent up to now is 0.3 secs
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@ -211,67 +207,67 @@
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highest occupied level (ev): 5.6832
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! total energy = -15.72857544 Ry
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estimated scf accuracy < 2.4E-16 Ry
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estimated scf accuracy < 3.2E-13 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.91392446 Ry
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hartree contribution = 1.09855928 Ry
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xc contribution = -4.84130061 Ry
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one-electron contribution = 4.91392406 Ry
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hartree contribution = 1.09856003 Ry
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xc contribution = -4.84130096 Ry
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ewald contribution = -16.89975857 Ry
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convergence has been achieved in 9 iterations
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convergence has been achieved in 8 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Writing output data file ./pwscf.save/
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Writing all to output data dir ./pwscf.save/
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init_run : 0.05s CPU 0.05s WALL ( 1 calls)
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electrons : 0.21s CPU 0.23s WALL ( 1 calls)
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init_run : 0.07s CPU 0.08s WALL ( 1 calls)
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electrons : 0.21s CPU 0.22s WALL ( 1 calls)
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forces : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.04s CPU 0.05s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.13s CPU 0.13s WALL ( 10 calls)
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sum_band : 0.03s CPU 0.03s WALL ( 10 calls)
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v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 10 calls)
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c_bands : 0.11s CPU 0.11s WALL ( 9 calls)
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sum_band : 0.03s CPU 0.03s WALL ( 9 calls)
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v_of_rho : 0.06s CPU 0.07s WALL ( 9 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 44 calls)
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paro_k : 0.12s CPU 0.13s WALL ( 20 calls)
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init_us_2 : 0.00s CPU 0.00s WALL ( 40 calls)
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crmmdiagg : 0.04s CPU 0.04s WALL ( 12 calls)
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wfcrot : 0.02s CPU 0.03s WALL ( 14 calls)
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gsorth : 0.00s CPU 0.00s WALL ( 12 calls)
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Called by paro_*:
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h_psi : 0.11s CPU 0.12s WALL ( 103 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 365 calls)
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Called by *rmmdiagg:
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h_psi : 0.09s CPU 0.10s WALL ( 70 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 113 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 103 calls)
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vloc_psi : 0.10s CPU 0.11s WALL ( 103 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 103 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 70 calls)
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vloc_psi : 0.09s CPU 0.09s WALL ( 70 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 70 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 111 calls)
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fft : 0.03s CPU 0.03s WALL ( 102 calls)
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ffts : 0.00s CPU 0.00s WALL ( 10 calls)
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fftw : 0.10s CPU 0.11s WALL ( 766 calls)
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calbec : 0.00s CPU 0.00s WALL ( 78 calls)
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fft : 0.04s CPU 0.04s WALL ( 92 calls)
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ffts : 0.00s CPU 0.00s WALL ( 9 calls)
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fftw : 0.09s CPU 0.09s WALL ( 584 calls)
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Parallel routines
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fft_scatt_xy : 0.01s CPU 0.02s WALL ( 878 calls)
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fft_scatt_yz : 0.04s CPU 0.05s WALL ( 878 calls)
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PWSCF : 0.29s CPU 0.33s WALL
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PWSCF : 0.32s CPU 0.39s WALL
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This run was terminated on: 14:35: 6 10Dec2020
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This run was terminated on: 19:51:18 12Aug2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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Program PWSCF v.6.7GPU starts on 15Jul2021 at 19:49:29
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Program PWSCF v.6.8 starts on 12Aug2021 at 20:54:28
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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@ -16,7 +16,7 @@
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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3624 MiB available memory on the printing compute node when the environment starts
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4988 MiB available memory on the printing compute node when the environment starts
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Reading input from scf-rmm-gamma.in
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gamma-point specific algorithms are used
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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a serial algorithm will be used
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Parallelization info
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@ -59,7 +58,7 @@
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number of Kohn-Sham states= 11
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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scf convergence threshold = 1.0E-15
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scf convergence threshold = 1.0E-12
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBE
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Estimated max dynamical RAM per process > 3.97 MB
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Estimated total dynamical RAM > 15.86 MB
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Estimated total dynamical RAM > 15.89 MB
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Initial potential from superposition of free atoms
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Davidson diagonalization with overlap
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ethr = 4.17E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total cpu time spent up to now is 0.1 secs
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total energy = -52.26667448 Ry
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estimated scf accuracy < 0.16883588 Ry
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@ -157,7 +156,7 @@
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RMM-DIIS diagonalization
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ethr = 7.67E-04, avg # of iterations = 3.2
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total cpu time spent up to now is 0.2 secs
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total cpu time spent up to now is 0.1 secs
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total energy = -52.29431998 Ry
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estimated scf accuracy < 0.00567552 Ry
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@ -184,7 +183,7 @@
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RMM-DIIS diagonalization
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ethr = 1.65E-07, avg # of iterations = 4.9
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total cpu time spent up to now is 0.3 secs
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total cpu time spent up to now is 0.2 secs
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total energy = -52.29682137 Ry
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estimated scf accuracy < 0.00003073 Ry
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RMM-DIIS diagonalization
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ethr = 1.40E-07, avg # of iterations = 3.5
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total cpu time spent up to now is 0.3 secs
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total cpu time spent up to now is 0.2 secs
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total energy = -52.29683079 Ry
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estimated scf accuracy < 0.00000136 Ry
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RMM-DIIS diagonalization
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ethr = 6.18E-09, avg # of iterations = 4.1
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total cpu time spent up to now is 0.3 secs
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total cpu time spent up to now is 0.2 secs
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total energy = -52.29683097 Ry
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estimated scf accuracy < 0.00000083 Ry
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RMM-DIIS diagonalization
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ethr = 1.65E-10, avg # of iterations = 2.8
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total cpu time spent up to now is 0.4 secs
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total cpu time spent up to now is 0.3 secs
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total energy = -52.29683111 Ry
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estimated scf accuracy < 0.00000002 Ry
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RMM-DIIS diagonalization
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ethr = 7.28E-11, avg # of iterations = 4.5
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total cpu time spent up to now is 0.4 secs
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total cpu time spent up to now is 0.3 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 7.7E-09 Ry
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RMM-DIIS diagonalization
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ethr = 3.51E-11, avg # of iterations = 3.0
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total cpu time spent up to now is 0.4 secs
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total cpu time spent up to now is 0.3 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 1.1E-09 Ry
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Davidson diagonalization with overlap
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ethr = 2.65E-12, avg # of iterations = 3.0
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total cpu time spent up to now is 0.5 secs
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total cpu time spent up to now is 0.4 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 1.3E-11 Ry
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RMM-DIIS diagonalization
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ethr = 1.00E-13, avg # of iterations = 3.6
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total cpu time spent up to now is 0.5 secs
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total cpu time spent up to now is 0.4 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 2.2E-12 Ry
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RMM-DIIS diagonalization
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ethr = 1.00E-13, avg # of iterations = 2.8
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total cpu time spent up to now is 0.5 secs
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total cpu time spent up to now is 0.4 secs
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total energy = -52.29683112 Ry
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estimated scf accuracy < 3.0E-12 Ry
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RMM-DIIS diagonalization
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ethr = 1.00E-13, avg # of iterations = 2.5
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total cpu time spent up to now is 0.5 secs
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 1.1E-12 Ry
|
||||
|
|
@ -303,114 +302,6 @@
|
|||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 3.1E-13 Ry
|
||||
|
||||
iteration # 20 ecut= 60.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 1.1E-13 Ry
|
||||
|
||||
iteration # 21 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 7.5E-14 Ry
|
||||
|
||||
iteration # 22 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 3.1E-14 Ry
|
||||
|
||||
iteration # 23 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.0E-14 Ry
|
||||
|
||||
iteration # 24 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.2E-14 Ry
|
||||
|
||||
iteration # 25 ecut= 60.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.0E-14 Ry
|
||||
|
||||
iteration # 26 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 1.7E-14 Ry
|
||||
|
||||
iteration # 27 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 1.6E-14 Ry
|
||||
|
||||
iteration # 28 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 1.5E-14 Ry
|
||||
|
||||
iteration # 29 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.8E-15 Ry
|
||||
|
||||
iteration # 30 ecut= 60.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.4E-15 Ry
|
||||
|
||||
iteration # 31 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.8 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1980 PWs) bands (ev):
|
||||
|
|
@ -421,75 +312,75 @@
|
|||
highest occupied level (ev): 0.3363
|
||||
|
||||
! total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 7.9E-16 Ry
|
||||
estimated scf accuracy < 3.1E-13 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
one-electron contribution = -33.70003697 Ry
|
||||
hartree contribution = 24.44937169 Ry
|
||||
xc contribution = -18.39143628 Ry
|
||||
one-electron contribution = -33.70003770 Ry
|
||||
hartree contribution = 24.44937249 Ry
|
||||
xc contribution = -18.39143635 Ry
|
||||
ewald contribution = -24.65472956 Ry
|
||||
|
||||
convergence has been achieved in 31 iterations
|
||||
convergence has been achieved in 19 iterations
|
||||
|
||||
Forces acting on atoms (cartesian axes, Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.09577772 0.01204152 -0.03559527
|
||||
atom 2 type 1 force = 0.01946016 -0.01601552 0.00084671
|
||||
atom 3 type 1 force = -0.01997402 0.01984261 -0.00727377
|
||||
atom 4 type 1 force = -0.07095893 0.02264337 -0.00123554
|
||||
atom 5 type 1 force = -0.00815026 -0.00021285 -0.00656053
|
||||
atom 6 type 1 force = -0.00278867 -0.01514422 -0.00610594
|
||||
atom 7 type 2 force = -0.03318361 -0.07027616 0.11210085
|
||||
atom 8 type 2 force = -0.01313369 0.08420409 0.01155459
|
||||
atom 9 type 2 force = 0.01971404 -0.01801081 -0.06272593
|
||||
atom 10 type 2 force = 0.01323724 -0.01907205 -0.00500517
|
||||
atom 1 type 1 force = 0.09577765 0.01204143 -0.03559526
|
||||
atom 2 type 1 force = 0.01946023 -0.01601561 0.00084669
|
||||
atom 3 type 1 force = -0.01997402 0.01984260 -0.00727374
|
||||
atom 4 type 1 force = -0.07095895 0.02264335 -0.00123555
|
||||
atom 5 type 1 force = -0.00815026 -0.00021289 -0.00656053
|
||||
atom 6 type 1 force = -0.00278867 -0.01514427 -0.00610593
|
||||
atom 7 type 2 force = -0.03318344 -0.07027605 0.11210076
|
||||
atom 8 type 2 force = -0.01313370 0.08420426 0.01155460
|
||||
atom 9 type 2 force = 0.01971404 -0.01801079 -0.06272587
|
||||
atom 10 type 2 force = 0.01323712 -0.01907204 -0.00500516
|
||||
|
||||
Total force = 0.221844 Total SCF correction = 0.000000
|
||||
Total force = 0.221844 Total SCF correction = 0.000001
|
||||
|
||||
Writing output data file ./pwscf.save/
|
||||
Writing all to output data dir ./pwscf.save/
|
||||
|
||||
init_run : 0.07s CPU 0.08s WALL ( 1 calls)
|
||||
electrons : 0.63s CPU 0.66s WALL ( 1 calls)
|
||||
init_run : 0.04s CPU 0.06s WALL ( 1 calls)
|
||||
electrons : 0.36s CPU 0.37s WALL ( 1 calls)
|
||||
forces : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
hinit0 : 0.04s CPU 0.05s WALL ( 1 calls)
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
hinit0 : 0.02s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.22s CPU 0.24s WALL ( 31 calls)
|
||||
sum_band : 0.05s CPU 0.05s WALL ( 31 calls)
|
||||
v_of_rho : 0.26s CPU 0.27s WALL ( 32 calls)
|
||||
mix_rho : 0.09s CPU 0.09s WALL ( 31 calls)
|
||||
c_bands : 0.12s CPU 0.12s WALL ( 19 calls)
|
||||
sum_band : 0.02s CPU 0.03s WALL ( 19 calls)
|
||||
v_of_rho : 0.16s CPU 0.16s WALL ( 20 calls)
|
||||
mix_rho : 0.05s CPU 0.05s WALL ( 19 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 63 calls)
|
||||
rrmmdiagg : 0.08s CPU 0.08s WALL ( 23 calls)
|
||||
wfcrot : 0.07s CPU 0.08s WALL ( 24 calls)
|
||||
gsorth : 0.00s CPU 0.00s WALL ( 23 calls)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 39 calls)
|
||||
rrmmdiagg : 0.06s CPU 0.06s WALL ( 14 calls)
|
||||
wfcrot : 0.03s CPU 0.03s WALL ( 15 calls)
|
||||
gsorth : 0.00s CPU 0.00s WALL ( 14 calls)
|
||||
|
||||
Called by *rmmdiagg:
|
||||
h_psi : 0.14s CPU 0.15s WALL ( 101 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
|
||||
h_psi : 0.09s CPU 0.10s WALL ( 76 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 14 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.00s CPU 0.00s WALL ( 101 calls)
|
||||
vloc_psi : 0.13s CPU 0.14s WALL ( 101 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 101 calls)
|
||||
h_psi:calbec : 0.00s CPU 0.00s WALL ( 76 calls)
|
||||
vloc_psi : 0.09s CPU 0.09s WALL ( 76 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 76 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 105 calls)
|
||||
fft : 0.09s CPU 0.10s WALL ( 257 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 31 calls)
|
||||
fftw : 0.13s CPU 0.14s WALL ( 1196 calls)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 80 calls)
|
||||
fft : 0.04s CPU 0.06s WALL ( 161 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 19 calls)
|
||||
fftw : 0.08s CPU 0.09s WALL ( 834 calls)
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 0.74s CPU 0.83s WALL
|
||||
PWSCF : 0.44s CPU 0.51s WALL
|
||||
|
||||
|
||||
This run was terminated on: 19:49:30 15Jul2021
|
||||
This run was terminated on: 20:54:29 12Aug2021
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
|
||||
Program PWSCF v.6.7GPU starts on 15Jul2021 at 20:16:30
|
||||
Program PWSCF v.6.8 starts on 12Aug2021 at 20:26: 1
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
|
|
@ -10,13 +10,12 @@
|
|||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI & OpenMP), running on 4 processor cores
|
||||
Number of MPI processes: 4
|
||||
Parallel version (MPI & OpenMP), running on 1 processor cores
|
||||
Number of MPI processes: 1
|
||||
Threads/MPI process: 1
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 4
|
||||
3538 MiB available memory on the printing compute node when the environment starts
|
||||
4035 MiB available memory on the printing compute node when the environment starts
|
||||
|
||||
Reading input from scf-rmm-k.in
|
||||
|
||||
|
|
@ -33,15 +32,12 @@
|
|||
|
||||
|
||||
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)
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Parallelization info
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 214 214 63 4156 4156 641
|
||||
Max 217 217 64 4157 4157 642
|
||||
Sum 859 859 253 16625 16625 2565
|
||||
|
||||
Using Slab Decomposition
|
||||
|
|
@ -57,7 +53,7 @@
|
|||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 60.0000 Ry
|
||||
charge density cutoff = 240.0000 Ry
|
||||
scf convergence threshold = 1.0E-15
|
||||
scf convergence threshold = 1.0E-12
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation= PBE
|
||||
|
|
@ -107,9 +103,7 @@
|
|||
|
||||
Dense grid: 16625 G-vectors FFT dimensions: ( 36, 36, 36)
|
||||
|
||||
Estimated max dynamical RAM per process > 3.27 MB
|
||||
|
||||
Estimated total dynamical RAM > 13.07 MB
|
||||
Estimated max dynamical RAM per process > 12.43 MB
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
|
|
@ -128,21 +122,21 @@
|
|||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.66E-04, avg # of iterations = 1.0
|
||||
ethr = 6.66E-04, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
total energy = -15.72596264 Ry
|
||||
estimated scf accuracy < 0.06076789 Ry
|
||||
total energy = -15.72586472 Ry
|
||||
estimated scf accuracy < 0.06155992 Ry
|
||||
|
||||
iteration # 2 ecut= 60.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.60E-04, avg # of iterations = 1.0
|
||||
ethr = 7.69E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
total energy = -15.72780262 Ry
|
||||
estimated scf accuracy < 0.00353550 Ry
|
||||
total energy = -15.72781061 Ry
|
||||
estimated scf accuracy < 0.00353293 Ry
|
||||
|
||||
iteration # 3 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
|
|
@ -150,122 +144,104 @@
|
|||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
total energy = -15.72856648 Ry
|
||||
estimated scf accuracy < 0.00018315 Ry
|
||||
total energy = -15.72855773 Ry
|
||||
estimated scf accuracy < 0.00017909 Ry
|
||||
|
||||
iteration # 4 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 2.29E-06, avg # of iterations = 3.8
|
||||
ethr = 2.24E-06, avg # of iterations = 3.6
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
total cpu time spent up to now is 0.3 secs
|
||||
|
||||
total energy = -15.72854940 Ry
|
||||
estimated scf accuracy < 0.00025158 Ry
|
||||
total energy = -15.72855472 Ry
|
||||
estimated scf accuracy < 0.00017175 Ry
|
||||
|
||||
iteration # 5 ecut= 60.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.29E-06, avg # of iterations = 2.0
|
||||
ethr = 2.15E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.3 secs
|
||||
|
||||
total energy = -15.72857307 Ry
|
||||
estimated scf accuracy < 0.00000005 Ry
|
||||
total energy = -15.72857321 Ry
|
||||
estimated scf accuracy < 0.00000008 Ry
|
||||
|
||||
iteration # 6 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 6.04E-10, avg # of iterations = 5.5
|
||||
ethr = 9.43E-10, avg # of iterations = 5.5
|
||||
|
||||
total cpu time spent up to now is 0.3 secs
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -15.72857572 Ry
|
||||
estimated scf accuracy < 0.00000057 Ry
|
||||
total energy = -15.72857548 Ry
|
||||
estimated scf accuracy < 0.00000006 Ry
|
||||
|
||||
iteration # 7 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 6.04E-10, avg # of iterations = 3.9
|
||||
ethr = 7.34E-10, avg # of iterations = 3.4
|
||||
|
||||
total cpu time spent up to now is 0.3 secs
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -15.72857536 Ry
|
||||
estimated scf accuracy < 0.00000082 Ry
|
||||
total energy = -15.72857543 Ry
|
||||
estimated scf accuracy < 0.00000014 Ry
|
||||
|
||||
iteration # 8 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 6.04E-10, avg # of iterations = 4.4
|
||||
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 3.3E-09 Ry
|
||||
|
||||
iteration # 9 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 4.12E-11, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 1.3E-09 Ry
|
||||
|
||||
iteration # 10 ecut= 60.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.67E-11, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 2.5E-10 Ry
|
||||
|
||||
iteration # 11 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 3.16E-12, avg # of iterations = 3.5
|
||||
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 7.1E-13 Ry
|
||||
|
||||
iteration # 12 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 4.5
|
||||
ethr = 7.34E-10, avg # of iterations = 3.5
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 4.3E-13 Ry
|
||||
estimated scf accuracy < 2.7E-09 Ry
|
||||
|
||||
iteration # 9 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 3.37E-11, avg # of iterations = 3.6
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 2.8E-11 Ry
|
||||
|
||||
iteration # 10 ecut= 60.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.44E-13, avg # of iterations = 6.0
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 1.2E-10 Ry
|
||||
|
||||
iteration # 11 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 3.44E-13, avg # of iterations = 3.5
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 1.7E-12 Ry
|
||||
|
||||
iteration # 12 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.6
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 6.3E-12 Ry
|
||||
|
||||
iteration # 13 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 2.6E-12 Ry
|
||||
estimated scf accuracy < 6.0E-12 Ry
|
||||
|
||||
iteration # 14 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 2.0E-15 Ry
|
||||
|
||||
iteration # 15 ecut= 60.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 3.1E-15 Ry
|
||||
|
||||
iteration # 16 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -280,67 +256,67 @@
|
|||
highest occupied level (ev): 5.6832
|
||||
|
||||
! total energy = -15.72857544 Ry
|
||||
estimated scf accuracy < 2.5E-17 Ry
|
||||
estimated scf accuracy < 8.9E-13 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
one-electron contribution = 4.91392445 Ry
|
||||
hartree contribution = 1.09855931 Ry
|
||||
xc contribution = -4.84130062 Ry
|
||||
one-electron contribution = 4.91392412 Ry
|
||||
hartree contribution = 1.09855985 Ry
|
||||
xc contribution = -4.84130084 Ry
|
||||
ewald contribution = -16.89975857 Ry
|
||||
|
||||
convergence has been achieved in 16 iterations
|
||||
convergence has been achieved in 14 iterations
|
||||
|
||||
Forces acting on atoms (cartesian axes, Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
|
||||
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
||||
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000000 Total SCF correction = 0.000000
|
||||
|
||||
Writing output data file ./pwscf.save/
|
||||
Writing all to output data dir ./pwscf.save/
|
||||
|
||||
init_run : 0.08s CPU 0.09s WALL ( 1 calls)
|
||||
electrons : 0.42s CPU 0.44s WALL ( 1 calls)
|
||||
forces : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
init_run : 0.08s CPU 0.08s WALL ( 1 calls)
|
||||
electrons : 0.63s CPU 0.64s WALL ( 1 calls)
|
||||
forces : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
hinit0 : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.20s CPU 0.21s WALL ( 17 calls)
|
||||
sum_band : 0.05s CPU 0.05s WALL ( 17 calls)
|
||||
v_of_rho : 0.13s CPU 0.13s WALL ( 17 calls)
|
||||
mix_rho : 0.04s CPU 0.04s WALL ( 17 calls)
|
||||
c_bands : 0.30s CPU 0.30s WALL ( 15 calls)
|
||||
sum_band : 0.09s CPU 0.09s WALL ( 15 calls)
|
||||
v_of_rho : 0.21s CPU 0.21s WALL ( 15 calls)
|
||||
mix_rho : 0.04s CPU 0.04s WALL ( 15 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU 0.01s WALL ( 72 calls)
|
||||
crmmdiagg : 0.09s CPU 0.09s WALL ( 22 calls)
|
||||
wfcrot : 0.05s CPU 0.06s WALL ( 24 calls)
|
||||
gsorth : 0.00s CPU 0.00s WALL ( 22 calls)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 64 calls)
|
||||
crmmdiagg : 0.13s CPU 0.13s WALL ( 20 calls)
|
||||
wfcrot : 0.07s CPU 0.07s WALL ( 22 calls)
|
||||
gsorth : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
|
||||
Called by *rmmdiagg:
|
||||
h_psi : 0.15s CPU 0.16s WALL ( 109 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 16 calls)
|
||||
h_psi : 0.27s CPU 0.27s WALL ( 104 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.01s CPU 0.01s WALL ( 109 calls)
|
||||
vloc_psi : 0.14s CPU 0.15s WALL ( 109 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 109 calls)
|
||||
h_psi:calbec : 0.00s CPU 0.00s WALL ( 104 calls)
|
||||
vloc_psi : 0.26s CPU 0.26s WALL ( 104 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 104 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU 0.01s WALL ( 117 calls)
|
||||
fft : 0.08s CPU 0.09s WALL ( 172 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 17 calls)
|
||||
fftw : 0.16s CPU 0.16s WALL ( 948 calls)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 112 calls)
|
||||
fft : 0.05s CPU 0.05s WALL ( 152 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 15 calls)
|
||||
fftw : 0.26s CPU 0.27s WALL ( 860 calls)
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 0.54s CPU 0.62s WALL
|
||||
PWSCF : 0.73s CPU 0.79s WALL
|
||||
|
||||
|
||||
This run was terminated on: 20:16:31 15Jul2021
|
||||
This run was terminated on: 20:26: 2 12Aug2021
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
|
||||
Program PWSCF v.6.7GPU starts on 15Jul2021 at 19:55:45
|
||||
Program PWSCF v.6.8 starts on 12Aug2021 at 20:30: 3
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
|
|
@ -16,7 +16,7 @@
|
|||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 4
|
||||
3623 MiB available memory on the printing compute node when the environment starts
|
||||
4000 MiB available memory on the printing compute node when the environment starts
|
||||
|
||||
Reading input from scf-rmm-paro-gamma.in
|
||||
|
||||
|
|
@ -35,8 +35,7 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
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)
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Parallelization info
|
||||
|
|
@ -59,7 +58,7 @@
|
|||
number of Kohn-Sham states= 11
|
||||
kinetic-energy cutoff = 60.0000 Ry
|
||||
charge density cutoff = 240.0000 Ry
|
||||
scf convergence threshold = 1.0E-15
|
||||
scf convergence threshold = 1.0E-12
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation= PBE
|
||||
|
|
@ -124,7 +123,7 @@
|
|||
|
||||
Estimated max dynamical RAM per process > 3.97 MB
|
||||
|
||||
Estimated total dynamical RAM > 15.86 MB
|
||||
Estimated total dynamical RAM > 15.89 MB
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
|
|
@ -166,7 +165,7 @@
|
|||
RMM-DIIS diagonalization
|
||||
ethr = 2.55E-05, avg # of iterations = 3.5
|
||||
|
||||
total cpu time spent up to now is 0.3 secs
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
total energy = -52.29664992 Ry
|
||||
estimated scf accuracy < 0.00041151 Ry
|
||||
|
|
@ -202,7 +201,7 @@
|
|||
RMM-DIIS diagonalization
|
||||
ethr = 2.14E-09, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
total cpu time spent up to now is 0.3 secs
|
||||
|
||||
total energy = -52.29683106 Ry
|
||||
estimated scf accuracy < 0.00000035 Ry
|
||||
|
|
@ -229,7 +228,7 @@
|
|||
ParO style diagonalization
|
||||
ethr = 9.70E-11, avg # of iterations = 5.6
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.2E-09 Ry
|
||||
|
|
@ -265,7 +264,7 @@
|
|||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 4.4
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 3.6E-11 Ry
|
||||
|
|
@ -276,213 +275,6 @@
|
|||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 8.0E-13 Ry
|
||||
|
||||
iteration # 17 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 1.4E-13 Ry
|
||||
|
||||
iteration # 18 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.4E-15 Ry
|
||||
|
||||
iteration # 19 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 7.7E-15 Ry
|
||||
|
||||
iteration # 20 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 6.0E-15 Ry
|
||||
|
||||
iteration # 21 ecut= 60.00 Ry beta= 0.70
|
||||
ParO style diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.0E-14 Ry
|
||||
|
||||
iteration # 22 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.3E-14 Ry
|
||||
|
||||
iteration # 23 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.5E-14 Ry
|
||||
|
||||
iteration # 24 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.9E-14 Ry
|
||||
|
||||
iteration # 25 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.9E-14 Ry
|
||||
|
||||
iteration # 26 ecut= 60.00 Ry beta= 0.70
|
||||
ParO style diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.8 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 3.2E-14 Ry
|
||||
|
||||
iteration # 27 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.8 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.9E-14 Ry
|
||||
|
||||
iteration # 28 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.8 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.5E-14 Ry
|
||||
|
||||
iteration # 29 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.8 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.8E-14 Ry
|
||||
|
||||
iteration # 30 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.8 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.9E-14 Ry
|
||||
|
||||
iteration # 31 ecut= 60.00 Ry beta= 0.70
|
||||
ParO style diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.9 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 3.2E-14 Ry
|
||||
|
||||
iteration # 32 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.9 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.9E-14 Ry
|
||||
|
||||
iteration # 33 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.9 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 3.2E-14 Ry
|
||||
|
||||
iteration # 34 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.9 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 2.9E-14 Ry
|
||||
|
||||
iteration # 35 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.9 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 3.2E-15 Ry
|
||||
|
||||
iteration # 36 ecut= 60.00 Ry beta= 0.70
|
||||
ParO style diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.0 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 1.4E-14 Ry
|
||||
|
||||
iteration # 37 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 1.0 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 1.0E-14 Ry
|
||||
|
||||
iteration # 38 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 1.0 secs
|
||||
|
||||
total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 1.7E-15 Ry
|
||||
|
||||
iteration # 39 ecut= 60.00 Ry beta= 0.70
|
||||
RMM-DIIS diagonalization
|
||||
ethr = 1.00E-13, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 1.0 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1980 PWs) bands (ev):
|
||||
|
|
@ -493,75 +285,75 @@
|
|||
highest occupied level (ev): 0.3363
|
||||
|
||||
! total energy = -52.29683112 Ry
|
||||
estimated scf accuracy < 5.1E-16 Ry
|
||||
estimated scf accuracy < 8.1E-13 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
one-electron contribution = -33.70003696 Ry
|
||||
hartree contribution = 24.44937168 Ry
|
||||
xc contribution = -18.39143628 Ry
|
||||
one-electron contribution = -33.70003724 Ry
|
||||
hartree contribution = 24.44937202 Ry
|
||||
xc contribution = -18.39143634 Ry
|
||||
ewald contribution = -24.65472956 Ry
|
||||
|
||||
convergence has been achieved in 39 iterations
|
||||
convergence has been achieved in 16 iterations
|
||||
|
||||
Forces acting on atoms (cartesian axes, Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.09577773 0.01204153 -0.03559527
|
||||
atom 2 type 1 force = 0.01946015 -0.01601551 0.00084672
|
||||
atom 3 type 1 force = -0.01997402 0.01984262 -0.00727377
|
||||
atom 4 type 1 force = -0.07095892 0.02264338 -0.00123554
|
||||
atom 5 type 1 force = -0.00815026 -0.00021284 -0.00656053
|
||||
atom 6 type 1 force = -0.00278867 -0.01514422 -0.00610594
|
||||
atom 7 type 2 force = -0.03318362 -0.07027618 0.11210085
|
||||
atom 8 type 2 force = -0.01313368 0.08420407 0.01155459
|
||||
atom 9 type 2 force = 0.01971403 -0.01801080 -0.06272593
|
||||
atom 10 type 2 force = 0.01323725 -0.01907204 -0.00500518
|
||||
atom 1 type 1 force = 0.09577780 0.01204160 -0.03559530
|
||||
atom 2 type 1 force = 0.01946008 -0.01601544 0.00084673
|
||||
atom 3 type 1 force = -0.01997403 0.01984262 -0.00727379
|
||||
atom 4 type 1 force = -0.07095892 0.02264338 -0.00123552
|
||||
atom 5 type 1 force = -0.00815029 -0.00021285 -0.00656054
|
||||
atom 6 type 1 force = -0.00278866 -0.01514422 -0.00610590
|
||||
atom 7 type 2 force = -0.03318360 -0.07027618 0.11210086
|
||||
atom 8 type 2 force = -0.01313367 0.08420393 0.01155458
|
||||
atom 9 type 2 force = 0.01971397 -0.01801078 -0.06272592
|
||||
atom 10 type 2 force = 0.01323731 -0.01907206 -0.00500521
|
||||
|
||||
Total force = 0.221844 Total SCF correction = 0.000000
|
||||
Total force = 0.221844 Total SCF correction = 0.000001
|
||||
|
||||
Writing output data file ./pwscf.save/
|
||||
Writing all to output data dir ./pwscf.save/
|
||||
|
||||
init_run : 0.06s CPU 0.08s WALL ( 1 calls)
|
||||
electrons : 0.84s CPU 0.87s WALL ( 1 calls)
|
||||
init_run : 0.06s CPU 0.07s WALL ( 1 calls)
|
||||
electrons : 0.44s CPU 0.47s WALL ( 1 calls)
|
||||
forces : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
hinit0 : 0.03s CPU 0.05s WALL ( 1 calls)
|
||||
hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.33s CPU 0.35s WALL ( 39 calls)
|
||||
sum_band : 0.06s CPU 0.06s WALL ( 39 calls)
|
||||
v_of_rho : 0.32s CPU 0.33s WALL ( 40 calls)
|
||||
mix_rho : 0.11s CPU 0.11s WALL ( 39 calls)
|
||||
c_bands : 0.20s CPU 0.22s WALL ( 16 calls)
|
||||
sum_band : 0.03s CPU 0.04s WALL ( 16 calls)
|
||||
v_of_rho : 0.16s CPU 0.17s WALL ( 17 calls)
|
||||
mix_rho : 0.04s CPU 0.05s WALL ( 16 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.01s WALL ( 79 calls)
|
||||
rrmmdiagg : 0.11s CPU 0.12s WALL ( 31 calls)
|
||||
wfcrot : 0.10s CPU 0.11s WALL ( 32 calls)
|
||||
gsorth : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 33 calls)
|
||||
rrmmdiagg : 0.09s CPU 0.09s WALL ( 12 calls)
|
||||
wfcrot : 0.04s CPU 0.04s WALL ( 13 calls)
|
||||
gsorth : 0.00s CPU 0.00s WALL ( 12 calls)
|
||||
|
||||
Called by *rmmdiagg:
|
||||
h_psi : 0.20s CPU 0.22s WALL ( 156 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 358 calls)
|
||||
h_psi : 0.16s CPU 0.17s WALL ( 106 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 270 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.00s CPU 0.00s WALL ( 156 calls)
|
||||
vloc_psi : 0.19s CPU 0.20s WALL ( 156 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 156 calls)
|
||||
h_psi:calbec : 0.00s CPU 0.00s WALL ( 106 calls)
|
||||
vloc_psi : 0.15s CPU 0.16s WALL ( 106 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 106 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 160 calls)
|
||||
fft : 0.11s CPU 0.12s WALL ( 321 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 39 calls)
|
||||
fftw : 0.19s CPU 0.21s WALL ( 1546 calls)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 110 calls)
|
||||
fft : 0.08s CPU 0.09s WALL ( 137 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 16 calls)
|
||||
fftw : 0.16s CPU 0.17s WALL ( 856 calls)
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 0.96s CPU 1.11s WALL
|
||||
PWSCF : 0.57s CPU 0.65s WALL
|
||||
|
||||
|
||||
This run was terminated on: 19:55:46 15Jul2021
|
||||
This run was terminated on: 20:30: 4 12Aug2021
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@
|
|||
/
|
||||
&electrons
|
||||
diagonalization='rmm-davidson',
|
||||
conv_thr = 1.D-15,
|
||||
conv_thr = 1.D-12,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
H 1.007825035 H.pbe-hgh.UPF
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@
|
|||
/
|
||||
&electrons
|
||||
diagonalization='rmm-davidson',
|
||||
conv_thr=1.0e-15
|
||||
conv_thr=1.0e-12
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pbe-rrkj.UPF
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@
|
|||
/
|
||||
&electrons
|
||||
diagonalization='rmm-paro',
|
||||
conv_thr = 1.D-15,
|
||||
conv_thr = 1.D-12,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
H 1.007825035 H.pbe-hgh.UPF
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@
|
|||
/
|
||||
&electrons
|
||||
diagonalization='rmm-paro',
|
||||
conv_thr=1.0e-15
|
||||
conv_thr=1.0e-12
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.pbe-rrkj.UPF
|
||||
|
|
|
|||
Loading…
Reference in New Issue