mirror of https://gitlab.com/QEF/q-e.git
107 lines
4.9 KiB
Plaintext
107 lines
4.9 KiB
Plaintext
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Program ppacf v.6.4.1 starts on 7Jun2019 at 8:27:24
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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 2 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 2
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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 444 444 132 28742 28742 4770
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Max 445 445 133 28751 28751 4775
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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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0.20000000 -13.39297832 -1.04144953 0.07659418
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0.40000000 -13.93333786 -1.63851794 0.13330305
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0.60000000 -14.34687228 -2.09823607 0.17948675
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0.80000000 -14.68727901 -2.47793314 0.21877710
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1.00000000 -14.97792096 -2.80295714 0.25315915
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Ec_nl(n_1/lambda):
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0.20000000 0.20401808
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0.40000000 0.18357768
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0.60000000 0.16885877
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0.80000000 0.15736063
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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 -0.10518483 Ry
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Kinetic-correlation Energy 0.94212156 Ry
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ppacf : 2.50s CPU 2.93s WALL
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This run was terminated on: 8:27:27 7Jun2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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