mirror of https://gitlab.com/QEF/q-e.git
442 lines
19 KiB
Plaintext
442 lines
19 KiB
Plaintext
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=--------------------------------------------------------------------------------=
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::: ::: :::::::: ::: :::
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:+: :+: :+: :+: :+: :+:
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+:+ +:+ +:+ +:+ +:+
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+#++:++ +#+ +#+ +:+ +#+
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+#+ +#+ +#+ +#+ +#+#+ +#+
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#+# #+# #+# #+# #+#+# #+#+#
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### ### ######## ### ###
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Koopmans functional implementation based on DFPT; please cite this program as
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N.Colonna, R. De Gennaro, E. Linscott, and N. Marzari, JCTC 18, 5435 (2022)
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If you use the non-collinear mode (with/without spin-orbit coupling) please cite
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A. Marrazzo and N. Colonna, Phys. Rev. Research 6, 033085 (2024)
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=--------------------------------------------------------------------------------=
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Program KCW v.7.3.1 starts on 26Sep2024 at 13:25:20
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Git branch: Bugfix_KCW_GGA
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Last git commit: 75ec5c1ab7190a1d47d8f63bd021011583b45e86-dirty
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Last git commit date: Wed Sep 25 16:48:17 2024 +0200
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Last git commit subject: Update exmaple02. Use LDA pseudos and functional.
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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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Parallel version (MPI), running on 4 processors
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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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3193 MiB available memory on the printing compute node when the environment starts
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KCW INPUT SUMMARY
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============================================
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CONTROL
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# title = KCW h2o screen
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# out_dir =/home/nicola/CODES
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# prefix = h2o
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# calculation = screen
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# kcw_iverbosity = 2
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# kcw_at_ks = T
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# MP grid = 1 1 1
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# spin_component = 1
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# homo_only = F
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# read_unitary_matrix = F
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# check_ks = F
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# l_vcut = F
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# assume_isolated = mt
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# io_sp = F
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# io_real_space = F
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SCREEN
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# lrpa = F
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# fix_orb = F
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# tr2 = 0.1000E-17
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# niter = 33
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# nmix = 4
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# eps_inf = 0.1000E+01
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# check_spread = F
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============================================
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INFO: Reading pwscf data
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Reading xml data from directory:
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/home/nicola/CODES/q-e-kcw/tempdir/h2o.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PW
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( 1 4 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 975 975 244 44983 44983 5620
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Max 977 977 245 44984 44984 5623
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Sum 3905 3905 979 179933 179933 22489
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Using Slab Decomposition
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Check: negative core charge= -0.000035
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Reading collected, re-writing distributed wavefunctions
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INFO: Buffer for KS wfcs, OPENED
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INFO: Buffer for WF rho, OPENED
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INFO: Coulomb kernel treated according to MT scheme
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INFO: READING Wannier-orbital Densities ...
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==============================================================================
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iq = 1
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The Wannier density at q = 0.0000000 0.0000000 0.0000000 [Cart ]
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The Wannier density at q = 0.0000000 0.0000000 0.0000000 [Cryst]
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==============================================================================
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INFO: total number of wannier to compute 8 from 1 to 8
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INFO: PREPARING THE KCW CALCULATION ... DONE
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INFO: LR CALCULATION ...
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==============================================================================
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Calculation of q = 0.0000000 0.0000000 0.0000000 [Cart ]
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Calculation of q = 0.0000000 0.0000000 0.0000000 [Cryst]
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==============================================================================
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INFO: prepare_q DONE
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INFO: rhowan_q(r) RETRIEVED
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INFO: kcw_q initialization DONE
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DEBUG: \int dr [rho - rho_PWSCF] = 0.851553E-18
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weight = 1 1.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 1 spin = 1
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iter # 1 total cpu time : 1.1 secs av.it.: 16.5
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.016E-09
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iter # 2 total cpu time : 1.5 secs av.it.: 17.0
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thresh= 9.495E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.666E-09
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iter # 3 total cpu time : 1.9 secs av.it.: 16.0
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thresh= 7.528E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.886E-10
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iter # 4 total cpu time : 2.3 secs av.it.: 16.0
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thresh= 1.373E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.462E-12
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iter # 5 total cpu time : 2.7 secs av.it.: 16.0
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thresh= 1.861E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.666E-15
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iter # 6 total cpu time : 3.1 secs av.it.: 16.5
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thresh= 6.831E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-16
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iter # 7 total cpu time : 3.6 secs av.it.: 17.5
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thresh= 1.032E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.511E-18
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iter # 8 total cpu time : 4.1 secs av.it.: 18.0
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thresh= 2.917E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.690E-19
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iq = 1 iwann = 1 rPi_q = 0.89871400 -0.00000000 rPi_q_RS = 0.89871402 -0.00000000 uPi_q = 1.41382071 0.00000000 Self Hartree = 0.76908199 0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 2 spin = 1
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iter # 1 total cpu time : 4.6 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.205E-09
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iter # 2 total cpu time : 5.0 secs av.it.: 17.0
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thresh= 7.877E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.485E-09
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iter # 3 total cpu time : 5.5 secs av.it.: 16.0
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thresh= 5.903E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.738E-10
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iter # 4 total cpu time : 5.9 secs av.it.: 16.0
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thresh= 1.318E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.842E-12
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iter # 5 total cpu time : 6.4 secs av.it.: 16.0
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thresh= 1.357E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.121E-15
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iter # 6 total cpu time : 6.9 secs av.it.: 16.0
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thresh= 5.587E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.039E-17
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iter # 7 total cpu time : 7.3 secs av.it.: 16.5
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thresh= 7.099E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.479E-18
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iter # 8 total cpu time : 7.8 secs av.it.: 18.0
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thresh= 1.216E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.426E-19
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iq = 1 iwann = 2 rPi_q = 0.84068141 -0.00000000 rPi_q_RS = 0.84068142 -0.00000000 uPi_q = 1.18624721 -0.00000000 Self Hartree = 0.66823848 0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 3 spin = 1
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iter # 1 total cpu time : 8.3 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.032E-09
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iter # 2 total cpu time : 8.7 secs av.it.: 17.0
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thresh= 8.962E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.381E-09
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iter # 3 total cpu time : 9.2 secs av.it.: 16.0
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thresh= 7.336E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.499E-10
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iter # 4 total cpu time : 9.6 secs av.it.: 16.0
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thresh= 1.225E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.880E-14
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iter # 5 total cpu time : 10.1 secs av.it.: 16.0
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thresh= 1.371E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.027E-15
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iter # 6 total cpu time : 10.6 secs av.it.: 17.0
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thresh= 3.204E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.920E-16
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iter # 7 total cpu time : 11.1 secs av.it.: 16.5
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thresh= 1.386E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.371E-18
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iter # 8 total cpu time : 11.6 secs av.it.: 18.0
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thresh= 2.318E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.825E-19
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iq = 1 iwann = 3 rPi_q = 0.81568847 -0.00000000 rPi_q_RS = 0.81568849 -0.00000000 uPi_q = 1.26465795 0.00000000 Self Hartree = 0.71631750 -0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 4 spin = 1
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iter # 1 total cpu time : 12.0 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.694E-09
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iter # 2 total cpu time : 12.5 secs av.it.: 17.0
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thresh= 9.324E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.506E-09
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iter # 3 total cpu time : 13.0 secs av.it.: 16.0
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thresh= 7.420E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.878E-10
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iter # 4 total cpu time : 13.4 secs av.it.: 16.0
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thresh= 1.370E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.510E-13
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iter # 5 total cpu time : 13.9 secs av.it.: 16.0
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thresh= 9.225E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.944E-15
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iter # 6 total cpu time : 14.3 secs av.it.: 16.0
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thresh= 7.031E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.554E-17
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iter # 7 total cpu time : 14.8 secs av.it.: 17.5
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thresh= 8.095E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.489E-18
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iter # 8 total cpu time : 15.3 secs av.it.: 18.0
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thresh= 2.547E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.970E-19
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iq = 1 iwann = 4 rPi_q = 0.79976569 -0.00000000 rPi_q_RS = 0.79976570 -0.00000000 uPi_q = 1.26033794 0.00000000 Self Hartree = 0.71295394 -0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 5 spin = 1
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iter # 1 total cpu time : 15.7 secs av.it.: 14.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-10
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iter # 2 total cpu time : 16.1 secs av.it.: 16.0
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thresh= 1.789E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.617E-11
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iter # 3 total cpu time : 16.6 secs av.it.: 17.0
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thresh= 4.021E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.396E-11
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iter # 4 total cpu time : 17.1 secs av.it.: 16.0
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thresh= 5.827E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.609E-14
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iter # 5 total cpu time : 17.5 secs av.it.: 15.5
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thresh= 1.615E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.102E-15
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iter # 6 total cpu time : 18.0 secs av.it.: 16.0
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thresh= 3.319E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.554E-18
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iter # 7 total cpu time : 18.4 secs av.it.: 16.5
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thresh= 2.134E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.086E-19
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iq = 1 iwann = 5 rPi_q = 0.16447622 0.00000000 rPi_q_RS = 0.16447622 0.00000000 uPi_q = 0.17374277 0.00000000 Self Hartree = 0.16383639 -0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 6 spin = 1
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iter # 1 total cpu time : 18.9 secs av.it.: 14.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.250E-10
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iter # 2 total cpu time : 19.3 secs av.it.: 16.0
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thresh= 1.118E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.323E-11
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iter # 3 total cpu time : 19.8 secs av.it.: 17.0
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thresh= 4.819E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-11
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iter # 4 total cpu time : 20.3 secs av.it.: 16.0
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thresh= 3.303E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.090E-14
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iter # 5 total cpu time : 20.7 secs av.it.: 16.0
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thresh= 2.256E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.490E-15
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iter # 6 total cpu time : 21.2 secs av.it.: 16.0
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thresh= 3.860E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.556E-18
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iter # 7 total cpu time : 21.7 secs av.it.: 17.0
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thresh= 1.248E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.635E-19
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iq = 1 iwann = 6 rPi_q = 0.06227790 0.00000000 rPi_q_RS = 0.06227791 0.00000000 uPi_q = 0.07048240 -0.00000000 Self Hartree = 0.16194873 0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 7 spin = 1
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iter # 1 total cpu time : 22.1 secs av.it.: 14.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.900E-10
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iter # 2 total cpu time : 22.6 secs av.it.: 16.0
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thresh= 1.379E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.218E-11
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iter # 3 total cpu time : 23.1 secs av.it.: 17.0
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thresh= 3.490E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.076E-11
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iter # 4 total cpu time : 23.5 secs av.it.: 16.0
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thresh= 4.556E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.835E-15
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iter # 5 total cpu time : 24.0 secs av.it.: 16.0
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thresh= 8.267E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.474E-16
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iter # 6 total cpu time : 24.5 secs av.it.: 16.0
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thresh= 3.078E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.541E-18
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iter # 7 total cpu time : 25.0 secs av.it.: 16.0
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thresh= 2.131E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.212E-19
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iq = 1 iwann = 7 rPi_q = 0.06187230 -0.00000000 rPi_q_RS = 0.06187230 -0.00000000 uPi_q = 0.06830406 0.00000000 Self Hartree = 0.15949731 -0.00000000
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ADDING Martyna-Tuckerman correction
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Start linear response calculation for the wannier # 8 spin = 1
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iter # 1 total cpu time : 25.5 secs av.it.: 13.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-11
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iter # 2 total cpu time : 26.0 secs av.it.: 15.0
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thresh= 3.739E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.274E-13
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iter # 3 total cpu time : 26.6 secs av.it.: 17.0
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thresh= 7.921E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.870E-13
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iter # 4 total cpu time : 27.2 secs av.it.: 16.0
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thresh= 8.872E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.570E-16
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iter # 5 total cpu time : 27.7 secs av.it.: 16.5
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thresh= 2.927E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.625E-17
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iter # 6 total cpu time : 28.3 secs av.it.: 16.5
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thresh= 6.021E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.383E-18
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iter # 7 total cpu time : 28.9 secs av.it.: 16.5
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thresh= 1.176E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.219E-19
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iq = 1 iwann = 8 rPi_q = -0.05850815 -0.00000000 rPi_q_RS = -0.05850815 -0.00000000 uPi_q = -0.05761057 0.00000000 Self Hartree = 0.15737641 -0.00000000
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INFO: LR CALCULATION ... DONE
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iwann = 1 relaxed = 0.89871400 unrelaxed = 1.41382071 alpha = 0.63566335 self Hartree = 0.76908199
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iwann = 2 relaxed = 0.84068141 unrelaxed = 1.18624721 alpha = 0.70868989 self Hartree = 0.66823848
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iwann = 3 relaxed = 0.81568847 unrelaxed = 1.26465795 alpha = 0.64498743 self Hartree = 0.71631750
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iwann = 4 relaxed = 0.79976569 unrelaxed = 1.26033794 alpha = 0.63456448 self Hartree = 0.71295394
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iwann = 5 relaxed = 0.16447622 unrelaxed = 0.17374277 alpha = 0.94666509 self Hartree = 0.16383639
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iwann = 6 relaxed = 0.06227790 unrelaxed = 0.07048240 alpha = 0.88359511 self Hartree = 0.16194873
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iwann = 7 relaxed = 0.06187230 unrelaxed = 0.06830406 alpha = 0.90583633 self Hartree = 0.15949731
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iwann = 8 relaxed = -0.05850815 unrelaxed = -0.05761057 alpha = 1.01558009 self Hartree = 0.15737641
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KCW : 27.36s CPU 28.88s WALL
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INITIALIZATION:
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init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
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init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
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solve_linter : 26.51s CPU 27.98s WALL ( 8 calls)
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solve_linter : 26.51s CPU 27.98s WALL ( 8 calls)
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ortho : 0.04s CPU 0.04s WALL ( 120 calls)
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|
cgsolve : 22.40s CPU 23.01s WALL ( 120 calls)
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|
incdrhoscf : 1.03s CPU 1.11s WALL ( 120 calls)
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|
0.00s GPU ( 120 calls)
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|
dv_of_drho : 0.72s CPU 0.82s WALL ( 60 calls)
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|
mix_pot : 0.60s CPU 1.19s WALL ( 60 calls)
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|
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|
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|
cgsolve : 22.40s CPU 23.01s WALL ( 120 calls)
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|
ch_psi : 21.61s CPU 22.21s WALL ( 2341 calls)
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|
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|
ch_psi : 21.61s CPU 22.21s WALL ( 2341 calls)
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|
h_psi : 20.34s CPU 20.91s WALL ( 2341 calls)
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|
last : 1.04s CPU 1.06s WALL ( 2341 calls)
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|
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|
h_psi : 20.34s CPU 20.91s WALL ( 2341 calls)
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|
add_vuspsi : 1.13s CPU 1.16s WALL ( 2341 calls)
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|
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|
incdrhoscf : 1.03s CPU 1.11s WALL ( 120 calls)
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|
0.00s GPU ( 120 calls)
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|
|
|
|
|
General routines
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|
calbec : 1.45s CPU 1.49s WALL ( 2341 calls)
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|
fft : 0.66s CPU 0.69s WALL ( 186 calls)
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|
ffts : 0.13s CPU 0.13s WALL ( 80 calls)
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|
fftw : 15.12s CPU 15.60s WALL ( 17760 calls)
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|
davcio : 0.22s CPU 0.63s WALL ( 950 calls)
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|
|
|
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|
KCW : 27.36s CPU 28.92s WALL
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|
|
|
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|
This run was terminated on: 13:25:49 26Sep2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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