mirror of https://gitlab.com/QEF/q-e.git
159 lines
5.8 KiB
Plaintext
159 lines
5.8 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 13:10:22
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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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1516 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/Scriv
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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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============================================
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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 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: 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: Orbital Self-Hartree (SH)
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orb 1 SH 0.598207
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orb 2 SH 0.497625
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orb 3 SH 0.545630
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orb 4 SH 0.546121
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orb 5 SH 0.037053
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orb 6 SH 0.027350
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orb 7 SH 0.010821
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orb 8 SH 0.011616
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INFO: PREPARING THE KCW CALCULATION ... DONE
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KCW : 1.17s CPU 1.44s 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 : 0.08s CPU 0.09s WALL ( 1 calls)
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init_vloc : 0.22s CPU 0.23s WALL ( 1 calls)
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init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
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h_psi : 0.06s CPU 0.07s WALL ( 1 calls)
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h_psi : 0.06s CPU 0.07s 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 : 0.15s CPU 0.16s WALL ( 18 calls)
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ffts : 0.26s CPU 0.28s WALL ( 56 calls)
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fftw : 0.09s CPU 0.10s WALL ( 32 calls)
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davcio : 0.00s CPU 0.02s WALL ( 9 calls)
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KCW : 1.17s CPU 1.44s WALL
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This run was terminated on: 13:10:23 2Sep2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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