mirror of https://gitlab.com/QEF/q-e.git
52 lines
2.0 KiB
Plaintext
52 lines
2.0 KiB
Plaintext
|
|
Program POST-PROC v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:46: 1
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Parallel version (MPI), running on 2 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
|
|
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
|
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 151 151 35 14876 14876 1821
|
|
Max 152 152 40 14879 14879 1840
|
|
Sum 303 303 75 29755 29755 3661
|
|
|
|
|
|
Check: negative/imaginary core charge= -0.000147 0.000000
|
|
|
|
negative rho (up, down): 2.094E-01 0.000E+00
|
|
|
|
Calling punch_plot, plot_num = 11
|
|
Writing data to file ni+co.vpot
|
|
Message from routine chdens:
|
|
namelist plot not found or invalid, exiting
|
|
|
|
POST-PROC : 0.60s CPU 0.61s WALL
|
|
|
|
|
|
This run was terminated on: 9:46: 2 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|