Dear Sara Kilany,
'DelataE' versus 'DeltaE' ?
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sun, 24 May 2015, Sara Osama Kilany wrote:
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*** namelist &inputpp no longer valid: please use &dos instead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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