mirror of https://gitlab.com/QEF/q-e.git
486 lines
21 KiB
Plaintext
486 lines
21 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 Gannaro, E. Linscott, and N. Marzari, arXiv:2202.08155
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=--------------------------------------------------------------------------------=
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Program KCW v.7.1 starts on 2Sep2022 at 13:10:23
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Git branch: restructure_solvelinter
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Last git commit: aa64910deb7f06913952b1cdf4e50c542c61c4d2-dirty
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Last git commit date: Fri Sep 2 11:16:23 2022 +0200
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Last git commit subject: Update input_summary KCW
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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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1375 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/Scriv
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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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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/Scrivania/CODES/git/q-e-kcw/tempdir/h2o.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 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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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] = 0.604862E-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 : 3.3 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.182E-08
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iter # 2 total cpu time : 5.0 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-08
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iter # 3 total cpu time : 6.6 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.142E-10
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iter # 4 total cpu time : 8.3 secs av.it.: 15.0
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thresh= 2.268E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.291E-12
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iter # 5 total cpu time : 9.9 secs av.it.: 15.5
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thresh= 2.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.294E-12
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iter # 6 total cpu time : 11.5 secs av.it.: 15.0
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thresh= 1.515E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.430E-15
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iter # 7 total cpu time : 13.1 secs av.it.: 15.0
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thresh= 4.929E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.497E-16
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iter # 8 total cpu time : 14.8 secs av.it.: 15.5
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thresh= 1.580E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-17
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iter # 9 total cpu time : 16.4 secs av.it.: 14.5
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thresh= 3.462E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.113E-19
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iq = 1 iwann = 1 rPi_q = 0.89953741 -0.00000000 rPi_q_RS = 0.89953743 -0.00000000 uPi_q = 1.40618508 -0.00000000 Self Hartree = 0.76830704 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 : 18.1 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.487E-08
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iter # 2 total cpu time : 19.9 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.374E-09
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iter # 3 total cpu time : 21.6 secs av.it.: 16.0
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thresh= 8.587E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.505E-10
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iter # 4 total cpu time : 23.2 secs av.it.: 15.0
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thresh= 2.122E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.275E-12
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iter # 5 total cpu time : 24.9 secs av.it.: 15.0
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thresh= 2.297E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.504E-13
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iter # 6 total cpu time : 26.6 secs av.it.: 15.0
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thresh= 5.920E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.951E-15
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iter # 7 total cpu time : 28.2 secs av.it.: 15.0
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thresh= 5.432E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.850E-17
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iter # 8 total cpu time : 29.8 secs av.it.: 15.0
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thresh= 8.277E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-17
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iter # 9 total cpu time : 31.4 secs av.it.: 15.0
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thresh= 3.302E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.632E-19
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iq = 1 iwann = 2 rPi_q = 0.84303834 -0.00000000 rPi_q_RS = 0.84303835 -0.00000000 uPi_q = 1.18103707 -0.00000000 Self Hartree = 0.66715243 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 : 33.1 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.978E-08
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iter # 2 total cpu time : 34.7 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.158E-08
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iter # 3 total cpu time : 36.5 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.459E-10
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iter # 4 total cpu time : 38.1 secs av.it.: 15.0
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thresh= 2.112E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.713E-12
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iter # 5 total cpu time : 39.7 secs av.it.: 15.0
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thresh= 2.171E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.908E-13
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iter # 6 total cpu time : 41.3 secs av.it.: 15.0
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thresh= 5.392E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.131E-15
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iter # 7 total cpu time : 42.9 secs av.it.: 15.0
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thresh= 5.595E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.619E-16
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iter # 8 total cpu time : 44.7 secs av.it.: 15.0
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thresh= 1.272E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.063E-17
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iter # 9 total cpu time : 46.3 secs av.it.: 15.0
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thresh= 4.542E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.056E-19
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iq = 1 iwann = 3 rPi_q = 0.81586980 -0.00000000 rPi_q_RS = 0.81586982 -0.00000000 uPi_q = 1.25648772 -0.00000000 Self Hartree = 0.71476611 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 : 48.2 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.141E-08
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iter # 2 total cpu time : 49.9 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.204E-08
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iter # 3 total cpu time : 51.7 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.297E-10
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iter # 4 total cpu time : 53.4 secs av.it.: 15.0
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thresh= 2.301E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.739E-12
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iter # 5 total cpu time : 55.1 secs av.it.: 14.5
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thresh= 1.655E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.629E-12
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iter # 6 total cpu time : 56.7 secs av.it.: 15.0
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thresh= 1.276E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.094E-15
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iter # 7 total cpu time : 58.2 secs av.it.: 15.0
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thresh= 3.308E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.425E-16
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iter # 8 total cpu time : 59.9 secs av.it.: 15.5
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thresh= 1.557E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.387E-17
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iter # 9 total cpu time : 61.4 secs av.it.: 14.5
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thresh= 4.886E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.235E-18
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iter # 10 total cpu time : 62.9 secs av.it.: 15.0
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thresh= 1.111E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.706E-20
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iq = 1 iwann = 4 rPi_q = 0.80095063 0.00000000 rPi_q_RS = 0.80095064 0.00000000 uPi_q = 1.25835792 -0.00000000 Self Hartree = 0.71492152 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 : 64.5 secs av.it.: 14.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.298E-09
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iter # 2 total cpu time : 66.0 secs av.it.: 15.0
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thresh= 3.603E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.268E-10
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iter # 3 total cpu time : 67.7 secs av.it.: 16.0
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thresh= 1.126E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.356E-10
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iter # 4 total cpu time : 69.3 secs av.it.: 15.0
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thresh= 1.164E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.931E-13
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iter # 5 total cpu time : 70.9 secs av.it.: 16.0
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thresh= 6.269E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.648E-14
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iter # 6 total cpu time : 72.5 secs av.it.: 14.5
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thresh= 1.284E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.948E-16
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iter # 7 total cpu time : 74.1 secs av.it.: 15.0
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thresh= 2.439E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.782E-17
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iter # 8 total cpu time : 75.7 secs av.it.: 15.5
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thresh= 5.274E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.082E-18
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iter # 9 total cpu time : 77.2 secs av.it.: 15.0
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thresh= 1.756E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.852E-20
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iq = 1 iwann = 5 rPi_q = -1.27340292 0.00000000 rPi_q_RS = -1.27340291 0.00000000 uPi_q = -1.23804264 0.00000000 Self Hartree = 0.18792842 -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 : 78.8 secs av.it.: 14.5
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.489E-09
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iter # 2 total cpu time : 80.4 secs av.it.: 15.0
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thresh= 3.859E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-10
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iter # 3 total cpu time : 82.0 secs av.it.: 16.0
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thresh= 1.349E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.486E-10
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iter # 4 total cpu time : 83.6 secs av.it.: 15.0
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thresh= 1.219E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.800E-13
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iter # 5 total cpu time : 85.2 secs av.it.: 16.0
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thresh= 6.165E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.084E-15
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iter # 6 total cpu time : 86.7 secs av.it.: 14.5
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thresh= 8.417E-10 alpha_mix = 0.700 |ddv_scf|^2 = 7.349E-16
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iter # 7 total cpu time : 88.3 secs av.it.: 15.0
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thresh= 2.711E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.469E-17
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iter # 8 total cpu time : 89.9 secs av.it.: 15.5
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thresh= 7.395E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.171E-18
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iter # 9 total cpu time : 91.4 secs av.it.: 15.0
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thresh= 1.474E-11 alpha_mix = 0.700 |ddv_scf|^2 = 4.899E-20
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iq = 1 iwann = 6 rPi_q = -3.44724273 0.00000000 rPi_q_RS = -3.44724272 0.00000000 uPi_q = -3.39839334 0.00000000 Self Hartree = 0.17600255 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 : 92.9 secs av.it.: 14.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.096E-10
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iter # 2 total cpu time : 94.5 secs av.it.: 15.0
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thresh= 2.469E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.081E-11
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iter # 3 total cpu time : 96.1 secs av.it.: 16.0
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thresh= 9.530E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.018E-11
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iter # 4 total cpu time : 97.7 secs av.it.: 15.0
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thresh= 7.757E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.905E-13
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iter # 5 total cpu time : 99.3 secs av.it.: 16.0
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thresh= 4.364E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.340E-15
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iter # 6 total cpu time : 100.9 secs av.it.: 15.0
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thresh= 7.963E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.609E-16
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iter # 7 total cpu time : 102.5 secs av.it.: 15.0
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thresh= 1.615E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-17
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iter # 8 total cpu time : 104.1 secs av.it.: 15.5
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thresh= 4.731E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.552E-19
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iq = 1 iwann = 7 rPi_q = -24.27458175 0.00000000 rPi_q_RS = -24.27458172 0.00000000 uPi_q = -24.25258804 -0.00000000 Self Hartree = 0.15641053 -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 : 105.6 secs av.it.: 14.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.037E-09
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iter # 2 total cpu time : 107.1 secs av.it.: 13.0
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thresh= 4.514E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.485E-10
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iter # 3 total cpu time : 108.7 secs av.it.: 15.0
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thresh= 1.577E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.039E-11
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iter # 4 total cpu time : 110.4 secs av.it.: 16.0
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thresh= 6.355E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.026E-13
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iter # 5 total cpu time : 112.2 secs av.it.: 15.0
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thresh= 7.089E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.077E-15
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iter # 6 total cpu time : 113.8 secs av.it.: 16.0
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thresh= 7.125E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.454E-16
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iter # 7 total cpu time : 115.4 secs av.it.: 15.0
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thresh= 1.859E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.581E-17
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iter # 8 total cpu time : 117.0 secs av.it.: 15.5
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thresh= 5.081E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.049E-18
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iter # 9 total cpu time : 118.5 secs av.it.: 15.0
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thresh= 1.746E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.309E-20
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iq = 1 iwann = 8 rPi_q = -15.86025749 0.00000000 rPi_q_RS = -15.86025744 0.00000000 uPi_q = -15.80208515 0.00000000 Self Hartree = 0.15767406 -0.00000000
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INFO: LR CALCULATION ... DONE
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iwann = 1 relaxed = 0.89953741 unrelaxed = 1.40618508 alpha = 0.63970058 self Hartree = 0.76830704
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iwann = 2 relaxed = 0.84303834 unrelaxed = 1.18103707 alpha = 0.71381192 self Hartree = 0.66715243
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iwann = 3 relaxed = 0.81586980 unrelaxed = 1.25648772 alpha = 0.64932573 self Hartree = 0.71476611
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iwann = 4 relaxed = 0.80095063 unrelaxed = 1.25835792 alpha = 0.63650462 self Hartree = 0.71492152
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iwann = 5 relaxed = -1.27340292 unrelaxed = -1.23804264 alpha = 1.02856144 self Hartree = 0.18792842
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iwann = 6 relaxed = -3.44724273 unrelaxed = -3.39839334 alpha = 1.01437426 self Hartree = 0.17600255
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iwann = 7 relaxed = -24.27458175 unrelaxed = -24.25258804 alpha = 1.00090686 self Hartree = 0.15641053
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iwann = 8 relaxed = -15.86025749 unrelaxed = -15.80208515 alpha = 1.00368131 self Hartree = 0.15767406
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INFO: iq = 1 Structure Factor S(q) [Re, Im] = 1.00000000 0.00000000
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iwann= 1 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 1 int Im[rho_wann(r)] = 0.000000
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iwann= 2 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 2 int Im[rho_wann(r)] = 0.000000
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iwann= 3 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 3 int Im[rho_wann(r)] = 0.000000
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iwann= 4 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 4 int Im[rho_wann(r)] = 0.000000
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iwann= 5 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 5 int Im[rho_wann(r)] = 0.000000
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iwann= 6 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 6 int Im[rho_wann(r)] = 0.000000
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iwann= 7 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 7 int Im[rho_wann(r)] = 0.000000
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iwann= 8 int rho_wann(r) [Re, Im] = 1.000000 0.000000
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iwann= 8 int Im[rho_wann(r)] = 0.000000
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KCW : 1m44.22s CPU 1m58.61s WALL
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INITIALIZATION:
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init_vloc : 0.25s CPU 0.26s WALL ( 1 calls)
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init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
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solve_linter : 102.45s CPU 116.50s WALL ( 8 calls)
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solve_linter : 102.45s CPU 116.50s WALL ( 8 calls)
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ortho : 0.13s CPU 0.14s WALL ( 144 calls)
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cgsolve : 75.14s CPU 82.01s WALL ( 144 calls)
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incdrhoscf : 4.73s CPU 5.38s WALL ( 144 calls)
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0.00s GPU ( 144 calls)
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dv_of_drho : 14.60s CPU 17.24s WALL ( 72 calls)
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mix_pot : 1.41s CPU 4.22s WALL ( 72 calls)
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cgsolve : 75.14s CPU 82.01s WALL ( 144 calls)
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ch_psi : 72.43s CPU 78.98s WALL ( 2654 calls)
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ch_psi : 72.43s CPU 78.98s WALL ( 2654 calls)
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h_psi : 67.84s CPU 73.96s WALL ( 2654 calls)
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last : 3.94s CPU 4.29s WALL ( 2654 calls)
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h_psi : 67.84s CPU 73.96s WALL ( 2654 calls)
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add_vuspsi : 1.20s CPU 1.30s WALL ( 2654 calls)
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incdrhoscf : 4.73s CPU 5.38s WALL ( 144 calls)
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0.00s GPU ( 144 calls)
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General routines
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calbec : 2.89s CPU 3.12s WALL ( 5308 calls)
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fft : 8.83s CPU 9.90s WALL ( 1537 calls)
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ffts : 0.35s CPU 0.38s WALL ( 72 calls)
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fftw : 62.76s CPU 68.67s WALL ( 20256 calls)
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davcio : 0.45s CPU 3.13s WALL ( 1191 calls)
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KCW : 1m44.22s CPU 1m58.61s WALL
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This run was terminated on: 13:12:22 2Sep2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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