[Pw_forum] DOS calculations

[Sara Osama Kilany]

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*** namelist &inputpp no longer valid: please use &dos instead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

[Ari P Seitsonen]

Dear Sara Kilany,

'DelataE' versus 'DeltaE' ?

Greetings,

apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ***@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : [phone] (CH) : [phone]

Post by Sara Osama Kilany
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.
 
     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
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%
     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

[plgong]

Hi, you should modify "DelataE" in your file with "DeltaE".
Good luck!

PL Gong

ÔÚ2015-05-24 18:47:15£¬***@theory.issp.ac.cnÐŽµÀ£º

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