[QE-users] qe-6-4: fs.x is not generating the file "prefix"_fs.bxsf
Pacome NGUIMEYA
pacome.nguimeya at gmail.com
Wed Apr 3 20:19:53 CEST 2019
Dear Paolo,
thank you for your assistant.
Apart from the grid which was not uniform, there is something
I was doing wrong. In fact, one of the reasons fs.x was not
generating the .bxsf file was that I was running it in parallel.
After several unsuccessful attempts, I thought about running it
in series. When I ran it in series, it has generated that file.
However, this works with qe-6.1 but does not with qe-6.4.
The problem with qe-6.4 is not the fs.x program but the nscf
calculation which is not generating any output data.
The nscf output file is empty, it only contains this:
Program PWSCF v.6.4 starts on 1Apr2019 at 4:51:52
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901
(2017);
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 24 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 24
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Message from routine input:
WARNING: "startingwfc" set to atomic+random may spoil restart
Atomic positions and unit cell read from directory:
~/TaAs.save/
I ran the nscf calculation several times (in parallel, in series) but I
always got the same empty output file.
Very strange!!!
I used 9 9 9 0 0 0 for the scf calculation and 27 27 27 0 0 0 (with
occupations='tetrahedra') for the nscf calculation.
Regards
Pacome
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