mirror of https://gitlab.com/QEF/q-e.git
255 lines
12 KiB
Plaintext
255 lines
12 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 13:12:22
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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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1391 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 KI hamilto
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# out_dir =/home/nicola/Scriv
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# prefix = h2o
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# calculation = ham
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# kcw_iverbosity = 1
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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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HAM
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# qp_symm = F
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# kipz_corr = F
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# MP grid = 1 1 1
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# do_bands = F
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# use_ws_distance = F
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# write_hr = T
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# l_alpha_corr = T
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# on_site_only = 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: total number of primitive cell 1
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READING SCREENING PARAMETERS
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INFO: alphas read from:/home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/kcw/h2o.alpha.dat
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iwann = 1 alpha = 0.63970058
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iwann = 2 alpha = 0.71381192
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iwann = 3 alpha = 0.64932573
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iwann = 4 alpha = 0.63650462
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iwann = 5 alpha = 1.02856144
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iwann = 6 alpha = 1.01437426
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iwann = 7 alpha = 1.00090686
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iwann = 8 alpha = 1.00368131
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INFO: MLWF read from file: Reading collected, re-writing distributed wavefunctions
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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: KC SCALAR TERM CALCULATION ... START
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INFO: KC SCALAR TERM CALCULATION ... END
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INFO: Correction beyond 2nd order ...
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 1 -8.415597372105 -1.462660849967 -0.130428989659 -7.026360034301 -0.008209017333
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INFO: iwann, LR-alpha, FD-alpha, alpha 1 0.63970058 0.63544418 0.62802499
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INFO: alpha RE-DEFINED ... 1 0.62802499
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 2 -8.415597372105 -1.314349420828 -0.153267787899 -7.201339317964 -0.023457472738
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INFO: iwann, LR-alpha, FD-alpha, alpha 2 0.71381192 0.70197325 0.67408840
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INFO: alpha RE-DEFINED ... 2 0.67408840
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 3 -8.415597372105 -1.332831555566 -0.173044497921 -7.202166594224 -0.032878528724
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INFO: iwann, LR-alpha, FD-alpha, alpha 3 0.64932573 0.62996005 0.59699171
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INFO: alpha RE-DEFINED ... 3 0.59699171
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 4 -8.415597372105 -1.344676890816 -0.171485120612 -7.187421039244 -0.030757997648
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INFO: iwann, LR-alpha, FD-alpha, alpha 4 0.63650462 0.61782147 0.58761869
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INFO: alpha RE-DEFINED ... 4 0.58761869
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 5 -8.415597372105 -0.249162479092 -1.613899470782 -8.724999144540 0.746710442048
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INFO: iwann, LR-alpha, FD-alpha, alpha 5 1.02856144 0.86153761 -0.17771437
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INFO: alpha RE-DEFINED ... 5 -0.17771437
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 6 -8.415597372105 -0.200163287102 -3.750398446082 -8.706841117993 1.784118764255
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INFO: iwann, LR-alpha, FD-alpha, alpha 6 1.01437426 0.71238702 -0.03560353
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INFO: alpha RE-DEFINED ... 6 -0.03560353
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 7 -8.415597372105 -0.156606225338 -24.565409107370 -8.673753105475 12.181155045653
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INFO: iwann, LR-alpha, FD-alpha, alpha 7 1.00090686 0.79955069 -0.00361728
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INFO: alpha RE-DEFINED ... 7 -0.00361728
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INFO: iwann , e(N), de/df, d2e/df2, e(N-1), delta 8 -8.415597372105 -0.089355284188 -16.117433264009 -8.619243415458 7.944425872839
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INFO: iwann, LR-alpha, FD-alpha, alpha 8 1.00368131 0.32955371 -0.00180952
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INFO: alpha RE-DEFINED ... 8 -0.00180952
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INFO: KI[2nd] HAMILTONIAN CALCULATION ik= 1 ...
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INFO: Map k+q -> p in 1BZ DONE
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k = 0.0000 0.0000 0.0000 band energies (ev):
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KS -25.6700 -13.2882 -9.3857 -7.2493 -1.1031 0.7109 0.7933 1.4578
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KI -31.6777 -18.7042 -14.4886 -12.2796 0.2400 1.5246 1.5342 1.6712
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KS highest occupied, lowest unoccupied level (ev): -7.2493 -1.1031
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KI[2nd] highest occupied, lowest unoccupied level (ev): -12.2796 0.2400
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INFO: KI calcualtion: Full Hamiltonian ...
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INFO: Map k+q -> p in 1BZ DONE
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self_hatree 1 1 -0.76830703
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KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.76830703 -8.41559737 -7.02636003 -1.46266085
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orbital 1 spin 1 uKI_diag -0.69488351 Ry rKI_diag -0.44155968 Ry alpha= 0.63544418
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self_hatree 2 1 -0.66715242
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KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.66715242 -8.41559737 -7.20133932 -1.31434942
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orbital 2 spin 1 uKI_diag -0.56706106 Ry rKI_diag -0.39806169 Ry alpha= 0.70197325
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self_hatree 3 1 -0.71476610
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KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.71476610 -8.41559737 -7.20216659 -1.33283156
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orbital 3 spin 1 uKI_diag -0.59536532 Ry rKI_diag -0.37505637 Ry alpha= 0.62996005
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self_hatree 4 1 -0.71492151
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KI corr const term, sh[n_i], Exc[n], Exc[n-n_i], int{v_xc[n] n_i} 0.71492151 -8.41559737 -7.18742104 -1.34467689
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orbital 4 spin 1 uKI_diag -0.59842095 Ry rKI_diag -0.36971731 Ry alpha= 0.61782147
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self_hatree 5 1 -0.18792841
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KI corr const term, sh[n_i], Exc[n], Exc[n+n_i], int{v_xc[n] n_i} 0.18792841 -8.41559737 -8.72499914 -0.24916248
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orbital 5 spin 1 uKI_diag 0.12768912 Ry rKI_diag 0.11000898 Ry alpha= 0.86153761
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self_hatree 6 1 -0.17600255
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KI corr const term, sh[n_i], Exc[n], Exc[n+n_i], int{v_xc[n] n_i} 0.17600255 -8.41559737 -8.70684112 -0.20016329
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orbital 6 spin 1 uKI_diag 0.08492209 Ry rKI_diag 0.06049740 Ry alpha= 0.71238702
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self_hatree 7 1 -0.15641053
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KI corr const term, sh[n_i], Exc[n], Exc[n+n_i], int{v_xc[n] n_i} 0.15641053 -8.41559737 -8.67375311 -0.15660623
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orbital 7 spin 1 uKI_diag 0.05486103 Ry rKI_diag 0.04386417 Ry alpha= 0.79955069
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self_hatree 8 1 -0.15767406
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KI corr const term, sh[n_i], Exc[n], Exc[n+n_i], int{v_xc[n] n_i} 0.15767406 -8.41559737 -8.61924342 -0.08935528
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orbital 8 spin 1 uKI_diag 0.04338330 Ry rKI_diag 0.01429713 Ry alpha= 0.32955371
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INFO: KI calcualtion: Full Hamiltonian ... DONE
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DATA: Empty states spectrum as a function of the # of orbitals
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1 0.3937
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2 0.3937 1.5340
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3 0.1776 1.5340 1.6062
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4 0.1759 1.5340 1.5688 1.6914
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KI[Full] -31.6777 -18.7042 -14.4886 -12.2796 0.1759 1.5340 1.5688 1.6914
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KI[Pert] -31.6777 -18.7042 -14.4886 -12.2796 0.3937 1.5340 1.3901 1.6524
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KI[pert] highest occupied, lowest unoccupied level (ev): -12.2796 0.3937
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KI[full] highest occupied, lowest unoccupied level (ev): -12.2796 0.1759
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Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/h2o_kcw.save/
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KCW : 9.88s CPU 10.88s WALL
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INITIALIZATION:
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map : 0.00s CPU 0.00s WALL ( 2 calls)
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init_vloc : 0.22s CPU 0.22s WALL ( 1 calls)
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init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
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h_psi : 0.12s CPU 0.13s WALL ( 2 calls)
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h_psi : 0.12s CPU 0.13s WALL ( 2 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 2 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 2 calls)
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fft : 4.15s CPU 4.42s WALL ( 499 calls)
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ffts : 0.77s CPU 0.82s WALL ( 160 calls)
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fftw : 0.18s CPU 0.20s WALL ( 70 calls)
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davcio : 0.02s CPU 0.14s WALL ( 37 calls)
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KCW : 9.88s CPU 10.88s WALL
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This run was terminated on: 13:12:33 2Sep2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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