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 <[email protected]>
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
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