mirror of https://gitlab.com/QEF/q-e.git
470 lines
24 KiB
Plaintext
470 lines
24 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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737 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 Silicon
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# out_dir =/home/nicola/Scriv
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# prefix = Si
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# calculation = wann2kcw
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# kcw_iverbosity = 2
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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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============================================
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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: Buffer for KS wfcs, OPENED
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INFO: Optimal Matrix READ
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INFO: total number of Wannier functions 8
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INFO: Unitary matrix, READ from file
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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: Minimizing orbitals from Unitary Matrix Rotation
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INFO: Performing a check on the eigenvalues of the rotated KS Hamilotnian ...
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Rotated Occupation Matrix (ROM) ik= 1 xk = 0.0000 0.0000 0.0000
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1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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Trace 3.999999999923284
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ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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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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Rotated Occupation Matrix (ROM) ik= 2 xk = -0.5000 0.5000 -0.5000
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1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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Trace 4.000000000114258
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ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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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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Rotated Occupation Matrix (ROM) ik= 3 xk = 0.5000 0.5000 0.5000
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1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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Trace 3.999999999944075
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ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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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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Rotated Occupation Matrix (ROM) ik= 4 xk = 0.0000 1.0000 0.0000
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1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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Trace 3.999999999971532
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ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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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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Rotated Occupation Matrix (ROM) ik= 5 xk = -0.5000 -0.5000 0.5000
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1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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Trace 4.000000000097360
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ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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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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Rotated Occupation Matrix (ROM) ik= 6 xk = -1.0000 0.0000 0.0000
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1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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Trace 3.999999999967565
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ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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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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Rotated Occupation Matrix (ROM) ik= 7 xk = 0.0000 0.0000 1.0000
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1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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Trace 3.999999999867776
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ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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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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Rotated Occupation Matrix (ROM) ik= 8 xk = -0.5000 0.5000 0.5000
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1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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-0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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Trace 4.000000000027169
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ROM eig 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 1.0000
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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: Performing a check on the eigenvalues of the rotated KS Hamilotnian ... DONE
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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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The map (iq,ik) --> ip + G ( 1 2 ) 2 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 3 ) 3 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 4 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 5 ) 5 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 6 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 7 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 1 8 ) 8 + 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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==============================================================================
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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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The map (iq,ik) --> ip + G ( 2 1 ) 2 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 2 ) 1 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 3 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 4 ) 3 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 5 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 6 ) 5 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 7 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 2 8 ) 7 + 0.0000 0.0000 1.0000 [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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==============================================================================
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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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The map (iq,ik) --> ip + G ( 3 1 ) 3 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 2 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 3 ) 1 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 4 ) 2 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 5 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 6 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 7 ) 5 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 3 8 ) 6 + 0.0000 1.0000 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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==============================================================================
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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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The map (iq,ik) --> ip + G ( 4 1 ) 4 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 2 ) 3 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 3 ) 2 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 4 ) 1 + 0.0000 1.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 5 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 6 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 7 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 4 8 ) 5 + 0.0000 1.0000 1.0000 [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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==============================================================================
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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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The map (iq,ik) --> ip + G ( 5 1 ) 5 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 2 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 3 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 4 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 5 ) 1 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 6 ) 2 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 7 ) 3 + 1.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 5 8 ) 4 + 1.0000 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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==============================================================================
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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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The map (iq,ik) --> ip + G ( 6 1 ) 6 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 2 ) 5 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 3 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 4 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
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The map (iq,ik) --> ip + G ( 6 5 ) 2 + 1.0000 0.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 6 6 ) 1 + 1.0000 0.0000 1.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 6 7 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 6 8 ) 3 + 1.0000 0.0000 1.0000 [Cryst]
|
|
|
|
INFO: Map k+q -> p in 1BZ DONE
|
|
|
|
INFO: rho_q(r) DONE
|
|
|
|
|
|
==============================================================================
|
|
iq = 7
|
|
The Wannier density at q = 0.0000000 0.0000000 1.0000000 [Cart ]
|
|
The Wannier density at q = 0.5000000 0.5000000 0.0000000 [Cryst]
|
|
==============================================================================
|
|
|
|
The map (iq,ik) --> ip + G ( 7 1 ) 7 + 0.0000 0.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 7 2 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 7 3 ) 5 + 0.0000 1.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 7 4 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 7 5 ) 3 + 1.0000 0.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 7 6 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 7 7 ) 1 + 1.0000 1.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 7 8 ) 2 + 1.0000 1.0000 0.0000 [Cryst]
|
|
|
|
INFO: Map k+q -> p in 1BZ DONE
|
|
|
|
INFO: rho_q(r) DONE
|
|
|
|
|
|
==============================================================================
|
|
iq = 8
|
|
The Wannier density at q = -0.5000000 0.5000000 0.5000000 [Cart ]
|
|
The Wannier density at q = 0.5000000 0.5000000 0.5000000 [Cryst]
|
|
==============================================================================
|
|
|
|
The map (iq,ik) --> ip + G ( 8 1 ) 8 + 0.0000 0.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 8 2 ) 7 + 0.0000 0.0000 1.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 8 3 ) 6 + 0.0000 1.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 8 4 ) 5 + 0.0000 1.0000 1.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 8 5 ) 4 + 1.0000 0.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 8 6 ) 3 + 1.0000 0.0000 1.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 8 7 ) 2 + 1.0000 1.0000 0.0000 [Cryst]
|
|
The map (iq,ik) --> ip + G ( 8 8 ) 1 + 1.0000 1.0000 1.0000 [Cryst]
|
|
|
|
INFO: Map k+q -> p in 1BZ DONE
|
|
|
|
INFO: rho_q(r) DONE
|
|
|
|
INFO: Orbital Self-Hartree (SH)
|
|
orb 1 SH 0.274422
|
|
orb 2 SH 0.274422
|
|
orb 3 SH 0.274422
|
|
orb 4 SH 0.274422
|
|
orb 5 SH 0.095359
|
|
orb 6 SH 0.095359
|
|
orb 7 SH 0.095359
|
|
orb 8 SH 0.095359
|
|
|
|
INFO: PREPARING THE KCW CALCULATION ... DONE
|
|
|
|
|
|
|
|
KCW : 0.13s CPU 0.23s WALL
|
|
|
|
INITIALIZATION:
|
|
map : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
rho_of_q : 0.06s CPU 0.07s WALL ( 8 calls)
|
|
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
|
|
|
|
|
|
|
|
h_psi : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
|
|
h_psi : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 448 calls)
|
|
fftw : 0.04s CPU 0.05s WALL ( 1152 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 184 calls)
|
|
|
|
|
|
KCW : 0.13s CPU 0.23s WALL
|
|
|
|
|
|
This run was terminated on: 8:55:14 31Aug2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|