mirror of https://gitlab.com/QEF/q-e.git
68 lines
2.6 KiB
Plaintext
68 lines
2.6 KiB
Plaintext
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Program DVSCF_Q2R v.6.5 starts on 14Apr2020 at 17:37:31
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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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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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Fft bands division: nmany = 1
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Reading xml data from directory:
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/group2/jmlim/program/qe-dev-dvscf/tempdir/diam.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 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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file C.UPF: wavefunction(s) 3d renormalized
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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 91 91 30 1160 1160 222
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Max 92 92 31 1162 1162 225
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Sum 367 367 121 4645 4645 893
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Reading grid info from file diam.dyn0
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Allocating dvscf, shape 3456 6 27
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Done allocating dvscf
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Reading and rotating dvscf files (induced part of dvscf)
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Computing bare part of dvscf
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1 2 3 4 5 6 7 8 9 10
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11 12 13 14 15 16 17 18 19 20
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21 22 23 24 25 26 27
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Fourier transforming dvscf to w_pot, writing to file
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read_dvscf : 0.08s CPU 0.09s WALL ( 1 calls)
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dvscf_bare : 0.16s CPU 0.16s WALL ( 1 calls)
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mul_iqr : 0.01s CPU 0.01s WALL ( 1 calls)
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dvscf_shift : 0.04s CPU 0.04s WALL ( 27 calls)
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calc_w_pot : 0.04s CPU 0.04s WALL ( 27 calls)
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write_w_pot : 0.01s CPU 0.04s WALL ( 27 calls)
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DVSCF_Q2R : 0.41s CPU 0.45s WALL
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This run was terminated on: 17:37:32 14Apr2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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