mirror of https://gitlab.com/QEF/q-e.git
199 lines
7.7 KiB
Plaintext
199 lines
7.7 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 13:25:18
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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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3230 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 = W2K h2o
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# out_dir =/home/nicola/CODES
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# prefix = h2o
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# calculation = wann2kcw
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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 = none
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# io_sp = F
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# io_real_space = 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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WARNING: assume_isolated from input differs from value read from file
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WARNING: Going to overwrite value from file
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REPORT # of electrons
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nelec= 8.00000000
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nelup= 4.00000000
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neldw= 4.00000000
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nkstot= 2
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nspin= 2
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INFO: Buffer for KS wfcs, OPENED
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INFO: Buffer for WFs, OPENED
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INFO: Buffer for WFs ALL-k, OPENED
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INFO: NO ROTATION, using the canonical KS manifold
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INFO: Minimizing orbitals DEFINED
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INFO: Coulomb q+G=0 treatment:
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INFO: Divergence none
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INFO: q-grid dimension 1 1 1
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INFO: cell volume 4410.164682088450
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INFO: Gamma Extrapolation F
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INFO: extrapolation q->0 term not estimated
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INFO: Bare Coulomb q+G=0 0.00000E+00
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INFO: PREPARING THE KCW CALCULATION ...
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INFO: Compute 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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The map (iq,ik) --> ip + G ( 1 1 ) 1 + 0.0000 0.0000 0.0000 [Cryst]
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INFO: Map k+q -> p in 1BZ DONE
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INFO: rho_q(r) DONE
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INFO: iq = 1 Structure Factor S(q) [Re, Im] = 1.00000000 0.00000000
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INFO: Wannier density number
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iwann= 1 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 2 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 3 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 4 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 5 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 6 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 7 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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iwann= 8 ipol= 1 int rho_wann[ipol](r) [Re, Im] = 1.00000000 0.00000000
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INFO: Orbital Self-Hartree (SH)
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orb 1 SH 0.598989
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orb 2 SH 0.498708
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orb 3 SH 0.547179
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orb 4 SH 0.544166
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orb 5 SH 0.016095
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orb 6 SH 0.015944
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orb 7 SH 0.013230
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orb 8 SH 0.011510
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INFO: PREPARING THE KCW CALCULATION ... DONE
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KCW : 0.74s CPU 0.80s WALL
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INITIALIZATION:
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map : 0.00s CPU 0.00s WALL ( 1 calls)
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rho_of_q : 0.02s CPU 0.02s WALL ( 1 calls)
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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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h_psi : 0.02s CPU 0.02s WALL ( 1 calls)
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h_psi : 0.02s CPU 0.02s WALL ( 1 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 1 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 1 calls)
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fft : 0.38s CPU 0.39s WALL ( 6 calls)
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ffts : 0.07s CPU 0.08s WALL ( 56 calls)
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fftw : 0.02s CPU 0.02s WALL ( 32 calls)
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davcio : 0.00s CPU 0.00s WALL ( 9 calls)
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KCW : 0.74s CPU 0.85s WALL
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This run was terminated on: 13:25:19 26Sep2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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