[Pw_forum] Error in example22

[Gabriele Sclauzero]

What you show is the output of a non-self consistent field (NSCF) calculation. I think that when you speak of DOS calculation most of the people here understand a dos.x run (or at least I did...)

I've tried your input files and they work fine for me!

Your nscf run stops almost at the end, just before (or while) writing the data to disk. Are you sure that you specified prefix and outdir correctly? (be careful that an empty value of $TMP_DIR would cause problems, obviously...)


HTH

GS


Il giorno 05/ago/2011, alle ore 06.15, Padmaja Patnaik ha scritto:

> DOS output file has 474 lines. So quite a big one to add here. Adding the last few lines. It stops suddenly during the calculations without any error message in the dos.out file. Last lines of dos.out file are:
> k =-0.3333-1.0000 0.0000     band energies (ev):
> 
>     11.4826  11.4826  11.9471  11.9471  14.5757  14.5757  16.4971  16.4971
> 
>           k =-0.5000-1.0000 0.0000     band energies (ev):
> 
>     11.9360  11.9360  12.9428  12.9428  13.1796  13.1796  15.8993  15.8993
> 
>      the Fermi energy is    12.6210 ev
> 
> Also attaching the input file for scf and dos calcualtions below. 
> scf input file:
> ---------------------
>  &system
>     ibrav=  2, celldm(1) =7.42, nat=  1, ntyp= 1,
>     lspinorb=.true.,
>     noncolin=.true.,
>     starting_magnetization=0.0,
>     occupations='smearing',
>     degauss=0.02,
>     smearing='mp',
>     ecutwfc =30.0,
>     ecutrho =250.0,
>  /
>  &electrons
>     mixing_beta = 0.7,
>     conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
> Pt  0.0   Ptrel.RRKJ3.UPF
> ATOMIC_POSITIONS
> Pt  0.0000000   0.00000000   0.0
> K_POINTS AUTOMATIC
> 4 4 4 1 1 1
> EOF
> 
> DOS input file:
> ---------------------
> 
> cat > pt.dos.in << EOF
>  &control
>     calculation='nscf'
>     prefix='pt',
>     pseudo_dir = '$PSEUDO_DIR/',
>     outdir='$TMP_DIR/'
>  /
>  &system
>    ibrav=  2, celldm(1) =7.42, nat=  1, ntyp= 1,
>     lspinorb=.true.,
>     noncolin=.true.,
>     starting_magnetization=0.0,
>     ecutwfc =30.0,
>     ecutrho =250.0, nbnd=8,
>     occupations='tetrahedra'
>  /
>  &electrons
>     conv_thr = 1.0e-10
>     mixing_beta = 0.7 
>  /
> 
> ATOMIC_SPECIES
> Pt  0.0   Ptrel.RRKJ3.UPF 
> ATOMIC_POSITIONS
> Pt  0.0000000   0.00000000   0.0 
> K_POINTS {automatic}
>  12 12 12 0 0 0
> EOF
> 
> Thanks and regards,
> 
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
> 
> -
> Message: 3
> Date: Thu, 4 Aug 2011 17:52:46 +0200
> From: Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>
> Subject: Re: [Pw_forum] Error in example22
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <298F3227-2006-4918-8750-E549B133CFDD at epfl.ch>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> The error code issued by the shell script alone is not useful. Please provide more information (at least the output of the DOS calculations). With so little information no one will be able to help you...
> 
> GS
> 
> Il giorno 04/ago/2011, alle ore 13.24, Padmaja Patnaik ha scritto:
> 
> > Hi All
> > 
> > Example22 deals with fully relativistic pseudopotential. When I ran the example its running without error. But then I tried to calculate the density of states for Pt with fully relativistic pseudopotential and its giving the following error.
> > 
> > running DOS calculation for Pt...Aborted
> > Error condition encountered during test: exit status = 134
> > Aborting
> > 
> > I tried to generate full relativistic pseudopotential for Si, C and Cr and for all the cases the scf calculations are running but it gives the same (above) error in DOS calculation (which I communicated in the my last mail to this forum). But thinking that I might have done something wrong I tried with the given relativistic pseudopotential case for Pt in the code. But that also gives the same error. Can anybody please help me finding out my probable mistake? Thanking in advance,
> > regards
> > 
> > Padmaja Patnaik
> > Research Scholar
> > Dept of Physics
> > IIT Bombay
> > Mumbai, India
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> ? Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
> 
> _______________________________________________
> Pw_forum mailing list
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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