Dear Bhushan,
I think in general you won't be able to run postproc from QE-6.2 on top of
datasets produced by QE-6.1, because the default fmt is different.
Then, if you force the QEXML format (setting -D__OLDXML in
make.inc) in QE-6.2, the fmt is ideally compatible with QE-6.1, but the
6.1 problem reappears...
So, as far as I understand, the options are the following:
(1) re-run everything using QE-6.2
or
(2) apply the patch I sent to QE-6.1 and run dos.x
or
(3) take the vc-relax results from 6.1 (final coordinates and lattice),
and re-run a simple scf+nscf+dos using QE-6.2
(needs a bit of human work on the input but can save time if your
systems are large or many)
take care
Andrea
Thank you very very much Dr. Andrea.
I have a question sir...
If I install the QE-6.2 on my supercomputer and run dos.x directly on the NSCF
outputs produced using QE-6.1 will it work properly.
Or I have to do VC-relax and NSCF again using QE-6.2.
Please suggest... Your answer will save a lot of time for time.
Thank you so so much for your precious time and knowledge.
Sincerely,
B S Bhushan
On Tue, Nov 7, 2017 at 3:45 AM, Vahid Askarpour <[email protected]> wrote:
I think the input to dos.x (I call it dos.in) looks like this:
&DOS
outdir='./'
prefix=‘graphene'
fildos=‘graphene.dos',
Emin=-10.0, Emax=16, DeltaE=0.002
/
You run dos.x after the nscf run. I think the nscf.in should contain the
relaxed structure.
For the definition of Emin, Emax and DeltaE, see the online dos.x manual.
Cheers,
Vahid
Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada
On Nov 6, 2017, at 4:19 PM, B S Bhushan <[email protected]> wrote:
Dear Experts,
I am trying to extract the DOS profiles for some graphene systems using
Supercomputing facility.
First, I performed VC-relax and then NSCF (I have not manually updated the
relaxed coordinates in the nscf input file, since nscf
automatically reads them from previous scf run). Then I tried to execute dos.x,
however I am getting segmentation fault error as
shown below.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Program DOS v.6.1 (svn rev. 13369) starts on 6Nov2017 at 23:32:32
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 16 processors
R & G space division: proc/nbgrp/npool/nimage = 16
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
dos.x 000000000073A4B1 qexml_module_mp_q 3753 qexml.f90
dos.x 000000000055AD27 pw_restart_mp_rea 2101
pw_restart.f90
dos.x 00000000005579E4 pw_restart_mp_pw_ 1057
pw_restart.f90
dos.x 000000000040A828 read_xml_file_ 240
read_file.f90
dos.x 0000000000406331 MAIN__ 95 dos.f90
dos.x 000000000040621C Unknown Unknown Unknown
libc.so.6 0000003FF541ECDD Unknown Unknown Unknown
dos.x 0000000000406119 Unknown Unknown Unknown
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I am not getting any error, if I run dos.x directly after vc-relax. However, If
I run dos.x after NSCF the error appears.
The input script for vc-relax, nscf are attached with the mail here.
I thank you very much for your precious time and knowledge.
Sincerely,
B S Bhushan
Ph.D Scholar,
ABV-IIITM Gwalior, India.
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--
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
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