[Wannier] not generating lead.wout after modification

[Mostofi, Arash]

Dear Zeina,

Please try again but without the “.win” on the end, i.e.,

/share/apps/espresso/espresso-5.1/bin/wannier90.x lead

The code assumes that the file extension is .win, so in your earlier attempt it is probably looking for an input file called lead.win.win.

Best wishes,

Arash

—
Dr Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Imperial College London
Director, Thomas Young Centre @Imperial
Assistant Director, CDT in Theory & Simulation of Materials
Warden, Wilkinson & Weeks Hall




On 3 Nov 2014, at 21:06, Zeina Al-Dolami <zaldolam at email.uark.edu<mailto:zaldolam at email.uark.edu>> wrote:

Dear Giovanni,
Thanks so much for your quick response. I followed what you mentioned, but the file lead.wout was not generated. The job script is shown below. What is the problem? Is it installation issue or something else? Please let me know if you have any idea or suggestions. Many thanks in advance. Thanks to everyone who is willing to help

Zeina Al-Dolami

PhD Candidate in MEPH

University of Arkansas

Fayetteville, AR 72703

#/bin/sh

#PBS -N serialjob
#PBS -q serial8core
#PBS -j oe
#PBS -m abe
#PBS -M zaldolam at uark.edu<mailto:zaldolam at uark.edu>
#PBS -o wannier.$PBS_JOBID.serial8core
#PBS -l nodes=1:ppn=1
#PBS -l walltime=01:00:00
#submitted from
cd $PBS_O_WORKDIR
#run program
/share/apps/espresso/espresso-5.1/bin/wannier90.x lead.win
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