mirror of https://gitlab.com/QEF/q-e.git
143 lines
5.8 KiB
Plaintext
143 lines
5.8 KiB
Plaintext
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Program ppacf v.6.4.1 starts on 7Jun2019 at 8:27:30
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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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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entering subroutine acf ...
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% %
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% You are using PPACF, please cite the following paper: %
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% %
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% Y. Jiao, E. Schr\"oder, and P. Hyldgaard, PRB 97, 085115 (2018). %
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% %
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% If you are using this code for hybrid mixing value, please also cite:%
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% %
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% Y. Jiao, E. Schr\"oder, and P. Hyldgaard, JCP 148, 194115 (2018). %
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% %
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Reading data from directory:
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./atomns.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = VDW-DF-CX ( 1 4 27 0 1 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 111 111 33 7185 7185 1187
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Max 112 112 34 7194 7194 1196
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Sum 889 889 265 57493 57493 9545
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% %
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% You are using vdW-DF, which was implemented by the Thonhauser group. %
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% Please cite the following two papers that made this development %
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% possible and the two reviews that describe the various versions: %
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% %
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% T. Thonhauser et al., PRL 115, 136402 (2015). %
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% T. Thonhauser et al., PRB 76, 125112 (2007). %
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% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
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% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
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% %
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% %
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% If you are calculating the stress with vdW-DF, please also cite: %
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% %
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% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
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% %
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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ACF coupling-constant Exc_lambda (Ry) E_c,lambda^LDA (Ry) E_c,lambda^nl (Ry)
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0.00000000 -12.42812297 0.00000000 0.00000000
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1.00000000 -14.97792097 -2.80295714 0.25315915
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Ec_nl(n_1/lambda):
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1.00000000 0.14797433
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Exchange -12.42812297 Ry
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LDA Exchange -12.15999739 Ry
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Correlation -1.60767643 Ry
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LDA Correlation -1.75565076 Ry
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E_c^nl 0.14797433 Ry
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Exchange + Correlation -14.03579940 Ry
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T_c^LDA 1.04730638 Ry
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T_c^nl -0.10518482 Ry
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Kinetic-correlation Energy 0.94212156 Ry
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Non-local energy : 0.147974325489268
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Summation of ecnl: 0.147974325489262
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Summation of tcnl: -0.105184821862101
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Starting wfcs from file
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EXX fraction changed: 1.00
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = VDW-DF-CX ( 1 4 27 0 1 0)
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EXX-fraction = 1.00
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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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EXX: setup a grid of 600 q-points centered on each k-point
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(set verbosity='high' to see the list)
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Using ACE for calculation of exact exchange
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EXX grid: 9545 G-vectors FFT dimensions: ( 20, 20, 54)
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Fock energy = -12.62237879 Ry
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Calling punch_plot, plot_num = 2
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Writing data to file atomns.exlda
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Calling punch_plot, plot_num = 2
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Writing data to file atomns.eclda
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Calling punch_plot, plot_num = 2
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Writing data to file atomns.tclda
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Calling punch_plot, plot_num = 2
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Writing data to file atomns.exgc
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Calling punch_plot, plot_num = 2
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Writing data to file atomns.ecnl
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Calling punch_plot, plot_num = 2
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Writing data to file atomns.tcnl
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Calling punch_plot, plot_num = 2
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Writing data to file atomns.vcnl
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exiting subroutine acf ...
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ppacf : 41m 3.57s CPU 42m58.63s WALL
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This run was terminated on: 9:10:29 7Jun2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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