[Pw_forum] DOS calculations

[plgong]

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

PL Gong

在2015-05-24 18:47:15，plgongplgong at theory.issp.ac.cn写道：

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*** namelist &inputpp no longer valid: please use &dos instead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