mirror of https://gitlab.com/QEF/q-e.git
305 lines
14 KiB
Plaintext
305 lines
14 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 31Aug2022 at 8:55:14
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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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700 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 = KI H2O
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# out_dir =/home/nicola/Scriv
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# prefix = Si
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# calculation = ham
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# kcw_iverbosity = 1
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# kcw_at_ks = F
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# spin_component = 1
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# homo_only = F
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# read_unitary_matrix = T
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# check_ks = T
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# l_vcut = F
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# assume_isolated = none
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WANNIER
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# seedname = Si
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# num_wann_occ = 4
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# num_wann_emp = 4
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# have_empty = T
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# has_disentangle = T
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# l_unique_manifold = F
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HAM
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# qp_symm = F
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# kipz_corr = F
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# MP grid = 2 2 2
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# do_bands = F
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# use_ws_distance = T
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# write_hr = T
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# l_alpha_corr = F
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# on_site_only = T
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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/Si.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 73 73 22 821 821 152
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Max 74 74 23 823 823 153
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Sum 295 295 91 3287 3287 609
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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INFO: total number of primitive cell 8
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READING SCREENING PARAMETERS
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INFO: alphas read from:file_alpharef.txt
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iwann = 1 alpha = 0.30362277
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iwann = 2 alpha = 0.30362281
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iwann = 3 alpha = 0.30362287
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iwann = 4 alpha = 0.30362285
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iwann = 5 alpha = 0.20944575
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iwann = 6 alpha = 0.20944554
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iwann = 7 alpha = 0.20944570
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iwann = 8 alpha = 0.20944565
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INFO: MLWF read from file: Reading collected, re-writing distributed wavefunctions
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KS Hamiltonian calculation at k= 0.0000 0.0000 0.0000 ... DONE
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WANN -5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866 9.8775
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PWSCF -5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866 9.8775
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KS Hamiltonian calculation at k= -0.5000 0.5000 -0.5000 ... DONE
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WANN -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
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PWSCF -3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
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KS Hamiltonian calculation at k= 0.5000 0.5000 0.5000 ... DONE
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WANN -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
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PWSCF -3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
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KS Hamiltonian calculation at k= 0.0000 1.0000 0.0000 ... DONE
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WANN -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
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PWSCF -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
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KS Hamiltonian calculation at k= -0.5000 -0.5000 0.5000 ... DONE
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WANN -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
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PWSCF -3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
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KS Hamiltonian calculation at k= -1.0000 0.0000 0.0000 ... DONE
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WANN -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
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PWSCF -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
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KS Hamiltonian calculation at k= 0.0000 0.0000 1.0000 ... DONE
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WANN -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
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PWSCF -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
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KS Hamiltonian calculation at k= -0.5000 0.5000 0.5000 ... DONE
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WANN -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
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PWSCF -3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
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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 2 2 2
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INFO: cell volume 270.256360799503
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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: 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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==============================================================================
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iq = 2
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The Wannier density at q = -0.5000000 0.5000000 -0.5000000 [Cart ]
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The Wannier density at q = 0.0000000 0.0000000 0.5000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 3
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The Wannier density at q = 0.5000000 0.5000000 0.5000000 [Cart ]
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The Wannier density at q = 0.0000000 0.5000000 0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 4
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The Wannier density at q = 0.0000000 1.0000000 0.0000000 [Cart ]
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The Wannier density at q = 0.0000000 0.5000000 0.5000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 5
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The Wannier density at q = -0.5000000 -0.5000000 0.5000000 [Cart ]
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The Wannier density at q = 0.5000000 0.0000000 0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 6
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The Wannier density at q = -1.0000000 0.0000000 0.0000000 [Cart ]
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The Wannier density at q = 0.5000000 0.0000000 0.5000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 7
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The Wannier density at q = 0.0000000 0.0000000 1.0000000 [Cart ]
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The Wannier density at q = 0.5000000 0.5000000 0.0000000 [Cryst]
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==============================================================================
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==============================================================================
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iq = 8
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The Wannier density at q = -0.5000000 0.5000000 0.5000000 [Cart ]
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The Wannier density at q = 0.5000000 0.5000000 0.5000000 [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: Skipping off-diag: only R=0 and i=j
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INFO: KC SCALAR TERM CALCULATION ... START
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INFO: KC SCALAR TERM CALCULATION ... END
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k = 0.0000 0.0000 0.0000 band energies (ev):
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KS -5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866 9.8775
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KI -6.3478 5.6891 5.6891 5.6891 9.1639 9.1639 9.1639 10.0548
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k =-0.5000 0.5000-0.5000 band energies (ev):
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KS -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
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KI -3.9974 -1.3689 4.4506 4.4506 8.2078 12.4139 12.4139 15.8905
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k = 0.5000 0.5000 0.5000 band energies (ev):
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KS -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
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KI -3.9974 -1.3689 4.4506 4.4506 8.2078 12.4139 12.4139 15.8905
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k = 0.0000 1.0000 0.0000 band energies (ev):
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KS -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
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KI -2.1824 -2.1824 2.7579 2.7579 7.3195 7.3195 16.7803 16.7803
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k =-0.5000-0.5000 0.5000 band energies (ev):
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KS -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
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KI -3.9974 -1.3689 4.4506 4.4506 8.2078 12.4139 12.4139 15.8905
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k =-1.0000 0.0000 0.0000 band energies (ev):
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KS -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
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KI -2.1824 -2.1824 2.7579 2.7579 7.3195 7.3195 16.7803 16.7803
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k = 0.0000 0.0000 1.0000 band energies (ev):
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KS -1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
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KI -2.1824 -2.1824 2.7579 2.7579 7.3195 7.3195 16.7803 16.7803
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k =-0.5000 0.5000 0.5000 band energies (ev):
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KS -3.1401 -0.5116 5.3079 5.3079 8.0305 12.2366 12.2366 15.7132
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KI -3.9974 -1.3689 4.4506 4.4506 8.2078 12.4139 12.4139 15.8905
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KS highest occupied, lowest unoccupied level (ev): 6.5463 7.1423
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KI[2nd] highest occupied, lowest unoccupied level (ev): 5.6891 7.3195
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Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/Si_kcw.save/
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KCW : 0.09s CPU 0.14s WALL
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INITIALIZATION:
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init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
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init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
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h_psi : 0.00s CPU 0.01s WALL ( 8 calls)
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h_psi : 0.00s CPU 0.01s WALL ( 8 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 8 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 8 calls)
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fft : 0.00s CPU 0.00s WALL ( 18 calls)
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ffts : 0.02s CPU 0.02s WALL ( 448 calls)
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fftw : 0.00s CPU 0.00s WALL ( 128 calls)
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davcio : 0.01s CPU 0.01s WALL ( 72 calls)
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KCW : 0.09s CPU 0.14s WALL
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This run was terminated on: 8:55:15 31Aug2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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