mirror of https://gitlab.com/QEF/q-e.git
91 lines
3.3 KiB
Plaintext
91 lines
3.3 KiB
Plaintext
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Program KC_PP_Self-Hartree v.7.3.1 starts on 25Sep2024 at 15:49: 3
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Git branch: GGA_fix
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Last git commit: 3fc5531ed12a50bf5b056d0a6fce3c36b32692e5-dirty
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Last git commit date: Wed Sep 25 15:27:14 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 1 processors
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MPI processes distributed on 1 nodes
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204185 MiB available memory on the printing compute node when the environment starts
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KC_PP INPUT SUMMARY
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==========================================
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# title =KCWPP Self Hartree
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# out_dir = ./
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# prefix = Si
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# seedname = Si
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# kcw_iverbosity 0
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# num_wann = 8
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# MP grid = 2 2 2
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# use_ws_distance = F
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# have_empty = F
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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/colonna_n/CODES/q-e-kcw/tempdir/Si.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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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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: 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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INFO: READING Wannier-orbital Densities ... DONE
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INFO: WANNIER orbital SH
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orb, Self hartree 1 0.272879
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orb, Self hartree 2 0.272879
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orb, Self hartree 3 0.272879
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orb, Self hartree 4 0.272879
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orb, Self hartree 5 0.095365
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orb, Self hartree 6 0.095366
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orb, Self hartree 7 0.095366
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orb, Self hartree 8 0.095366
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KC_PP_Self-H : 0.21s CPU 0.27s WALL
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This run was terminated on: 15:49: 3 25Sep2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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