[Pw_forum] DOS calculations
Sara Osama Kilany
saraok13 at mit.edu
Sun May 24 12:47:15 CEST 2015
Dear all,
I am trying to run DOS calculations for ceria and I am getting this error though I am using &dos as required. I am new to using QE and to DFT calcualtions in general so can anyone let me know what's wrong, please.
The error :
Program DOS v.5.1.2 starts on 24May2015 at 12:39:43
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 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
*** namelist &inputpp no longer valid: please use &dos instead
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine dos (5010):
reading dos namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 619 RUNNING AT CELSIUS-M470-2
= EXIT CODE: 1
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
My input is
&dos
outdir='/home/dft/Desktop/Test/atom',
prefix='ceria_examp'
DelataE=.1,
filedos='dout.dos'
/
EOF
I am using the verison: QE 5.1.2
Thank you in advance,
Sara Kilany
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