mirror of https://gitlab.com/QEF/q-e.git
389 lines
16 KiB
Plaintext
389 lines
16 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 25Sep2024 at 16:27:36
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Git branch: GGA_fix
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Last git commit: bc84a66767fa2e0f269e16a9cd83133cd95fc71d-dirty
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Last git commit date: Wed Sep 25 15:51:47 2024 +0200
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Last git commit subject: Update exmaple03. 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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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203739 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 = ./out/
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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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./out/h2o.save/
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file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
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file O.pbe-mt.UPF: wavefunction(s) 4f renormalized
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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 289 289 72 10201 10201 1272
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Max 290 290 73 10203 10203 1275
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Sum 2313 2313 579 81617 81617 10189
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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 5 from 1 to 5
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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] = -0.325611E-18
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weight = 1 1.00000000
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ADDING Martyna-Tuckerman correction
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INFO: ADDING GC to DeltaV_bare
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Start linear response calculation for the wannier # 1 spin = 1
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iter # 1 total cpu time : 0.5 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.035E-08
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iter # 2 total cpu time : 0.6 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.363E-08
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iter # 3 total cpu time : 0.8 secs av.it.: 15.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.383E-10
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iter # 4 total cpu time : 0.9 secs av.it.: 14.0
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thresh= 2.717E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.758E-11
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iter # 5 total cpu time : 1.0 secs av.it.: 14.0
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thresh= 4.193E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.681E-12
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iter # 6 total cpu time : 1.2 secs av.it.: 14.0
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thresh= 1.297E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.405E-15
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iter # 7 total cpu time : 1.3 secs av.it.: 14.0
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thresh= 4.904E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.354E-16
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iter # 8 total cpu time : 1.4 secs av.it.: 14.0
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thresh= 1.534E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.482E-18
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iter # 9 total cpu time : 1.5 secs av.it.: 14.0
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thresh= 2.117E-11 alpha_mix = 0.700 |ddv_scf|^2 = 2.296E-19
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iq = 1 iwann = 1 rPi_q = 0.90047030 0.00000000 rPi_q_RS = 0.90047029 0.00000000 uPi_q = 1.40776545 0.00000000 Self Hartree = 0.77160161 0.00000000
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ADDING Martyna-Tuckerman correction
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INFO: ADDING GC to DeltaV_bare
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Start linear response calculation for the wannier # 2 spin = 1
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iter # 1 total cpu time : 1.8 secs av.it.: 15.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.342E-08
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iter # 2 total cpu time : 1.9 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.012E-08
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iter # 3 total cpu time : 2.0 secs av.it.: 15.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.735E-10
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iter # 4 total cpu time : 2.2 secs av.it.: 14.0
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thresh= 2.595E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.219E-11
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iter # 5 total cpu time : 2.3 secs av.it.: 14.0
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thresh= 3.491E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.149E-14
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iter # 6 total cpu time : 2.4 secs av.it.: 14.0
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thresh= 2.855E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.108E-15
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iter # 7 total cpu time : 2.6 secs av.it.: 13.5
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thresh= 4.591E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-16
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iter # 8 total cpu time : 2.7 secs av.it.: 14.0
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thresh= 1.070E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.219E-18
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iter # 9 total cpu time : 2.8 secs av.it.: 14.0
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thresh= 2.285E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-19
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iq = 1 iwann = 2 rPi_q = 0.83181517 0.00000000 rPi_q_RS = 0.83181517 0.00000000 uPi_q = 1.16678656 -0.00000000 Self Hartree = 0.66715935 -0.00000000
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ADDING Martyna-Tuckerman correction
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INFO: ADDING GC to DeltaV_bare
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Start linear response calculation for the wannier # 3 spin = 1
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iter # 1 total cpu time : 3.0 secs av.it.: 15.5
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.719E-08
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iter # 2 total cpu time : 3.2 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.159E-08
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iter # 3 total cpu time : 3.3 secs av.it.: 15.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.044E-10
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iter # 4 total cpu time : 3.4 secs av.it.: 14.0
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thresh= 2.654E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.678E-12
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iter # 5 total cpu time : 3.6 secs av.it.: 13.5
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thresh= 1.636E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-13
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iter # 6 total cpu time : 3.7 secs av.it.: 14.0
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thresh= 4.776E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.943E-15
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iter # 7 total cpu time : 3.8 secs av.it.: 13.5
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thresh= 5.425E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.690E-16
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iter # 8 total cpu time : 4.0 secs av.it.: 14.0
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thresh= 1.300E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-17
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iter # 9 total cpu time : 4.1 secs av.it.: 14.0
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thresh= 3.499E-11 alpha_mix = 0.700 |ddv_scf|^2 = 6.546E-19
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iq = 1 iwann = 3 rPi_q = 0.80339796 0.00000000 rPi_q_RS = 0.80339796 0.00000000 uPi_q = 1.24075508 0.00000000 Self Hartree = 0.71475227 0.00000000
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ADDING Martyna-Tuckerman correction
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INFO: ADDING GC to DeltaV_bare
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Start linear response calculation for the wannier # 4 spin = 1
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iter # 1 total cpu time : 4.3 secs av.it.: 15.5
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.848E-08
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iter # 2 total cpu time : 4.4 secs av.it.: 16.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.315E-08
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iter # 3 total cpu time : 4.6 secs av.it.: 15.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.741E-10
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iter # 4 total cpu time : 4.7 secs av.it.: 14.0
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thresh= 2.596E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.550E-12
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iter # 5 total cpu time : 4.8 secs av.it.: 14.5
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thresh= 1.597E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.409E-12
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iter # 6 total cpu time : 5.0 secs av.it.: 14.0
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thresh= 1.187E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-15
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iter # 7 total cpu time : 5.1 secs av.it.: 14.0
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thresh= 3.951E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.755E-16
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iter # 8 total cpu time : 5.2 secs av.it.: 14.0
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thresh= 1.660E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.765E-17
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iter # 9 total cpu time : 5.4 secs av.it.: 14.0
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thresh= 4.201E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.673E-19
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iq = 1 iwann = 4 rPi_q = 0.79081428 0.00000000 rPi_q_RS = 0.79081428 0.00000000 uPi_q = 1.24524943 0.00000000 Self Hartree = 0.71764373 0.00000000
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ADDING Martyna-Tuckerman correction
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INFO: ADDING GC to DeltaV_bare
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Start linear response calculation for the wannier # 5 spin = 1
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iter # 1 total cpu time : 5.6 secs av.it.: 14.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.903E-08
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iter # 2 total cpu time : 5.7 secs av.it.: 13.0
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thresh= 1.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.815E-09
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iter # 3 total cpu time : 5.8 secs av.it.: 14.5
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thresh= 4.260E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.079E-09
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iter # 4 total cpu time : 6.0 secs av.it.: 14.0
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thresh= 3.285E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.940E-12
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iter # 5 total cpu time : 6.1 secs av.it.: 14.0
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thresh= 1.393E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-13
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iter # 6 total cpu time : 6.2 secs av.it.: 14.0
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thresh= 3.330E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.255E-15
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iter # 7 total cpu time : 6.4 secs av.it.: 13.5
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thresh= 5.705E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.533E-16
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iter # 8 total cpu time : 6.5 secs av.it.: 14.5
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thresh= 2.129E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.473E-16
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iter # 9 total cpu time : 6.6 secs av.it.: 14.0
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thresh= 1.214E-10 alpha_mix = 0.700 |ddv_scf|^2 = 9.064E-17
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iter # 10 total cpu time : 6.8 secs av.it.: 12.0
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thresh= 9.520E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.664E-17
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iter # 11 total cpu time : 6.9 secs av.it.: 14.5
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thresh= 4.080E-11 alpha_mix = 0.700 |ddv_scf|^2 = 5.542E-19
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iq = 1 iwann = 5 rPi_q = -1.54682214 0.00000000 rPi_q_RS = -1.54682214 0.00000000 uPi_q = -1.50438894 0.00000000 Self Hartree = 0.21120941 0.00000000
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INFO: LR CALCULATION ... DONE
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iwann = 1 relaxed = 0.90047030 unrelaxed = 1.40776545 alpha = 0.63964512 self Hartree = 0.77160161
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iwann = 2 relaxed = 0.83181517 unrelaxed = 1.16678656 alpha = 0.71291117 self Hartree = 0.66715935
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iwann = 3 relaxed = 0.80339796 unrelaxed = 1.24075508 alpha = 0.64750729 self Hartree = 0.71475227
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iwann = 4 relaxed = 0.79081428 unrelaxed = 1.24524943 alpha = 0.63506496 self Hartree = 0.71764373
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iwann = 5 relaxed = -1.54682214 unrelaxed = -1.50438894 alpha = 1.02820627 self Hartree = 0.21120941
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KCW : 6.44s CPU 6.90s 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 : 5.82s CPU 6.21s WALL ( 5 calls)
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solve_linter : 5.82s CPU 6.21s WALL ( 5 calls)
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ortho : 0.01s CPU 0.01s WALL ( 94 calls)
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cgsolve : 3.20s CPU 3.25s WALL ( 94 calls)
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incdrhoscf : 0.21s CPU 0.22s WALL ( 94 calls)
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0.00s GPU ( 94 calls)
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dv_of_drho : 1.87s CPU 2.02s WALL ( 47 calls)
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mix_pot : 0.19s CPU 0.35s WALL ( 47 calls)
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cgsolve : 3.20s CPU 3.25s WALL ( 94 calls)
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ch_psi : 3.09s CPU 3.14s WALL ( 1651 calls)
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ch_psi : 3.09s CPU 3.14s WALL ( 1651 calls)
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h_psi : 2.77s CPU 2.81s WALL ( 1651 calls)
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last : 0.23s CPU 0.24s WALL ( 1651 calls)
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h_psi : 2.77s CPU 2.81s WALL ( 1651 calls)
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add_vuspsi : 0.03s CPU 0.03s WALL ( 1651 calls)
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incdrhoscf : 0.21s CPU 0.22s WALL ( 94 calls)
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0.00s GPU ( 94 calls)
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General routines
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calbec : 0.07s CPU 0.07s WALL ( 1651 calls)
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fft : 0.30s CPU 0.36s WALL ( 1078 calls)
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ffts : 0.01s CPU 0.01s WALL ( 50 calls)
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fftw : 1.65s CPU 1.68s WALL ( 12528 calls)
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davcio : 0.08s CPU 0.14s WALL ( 786 calls)
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KCW : 6.44s CPU 6.91s WALL
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This run was terminated on: 16:27:43 25Sep2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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