[Pw_forum] Vol 26, Issue 80Re: error message : from calbec : error # 3 size mismatch

刘永铎 liuyongduo at hotmail.com
Mon Aug 31 20:06:40 CEST 2009


Dear Andrea

   Thank you very much! But my version is the latest version 4.1. What is cvs version by the way?

best

Yongduo

University of California, Los Angeles

Materials Sciences


> Message: 5
> Date: Mon, 31 Aug 2009 11:56:38 +0200
> From: Dal Corso Andrea <dalcorso at sissa.it>
> Subject: Re: [Pw_forum] error message : from calbec : error # 3 size
> 	mismatch
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1251712598.3526.15.camel at dhpc-5-36.sissa.it>
> Content-Type: text/plain; charset=utf-8
> 
> Dear Yongduo Liu 
> 
> There was a bug in the routine PH/dvpsi_e.f90 for the case in which all
> atoms are described by a local potential. This is now fixed in the cvs
> version.
> 
> HTH,
> 
> Andrea
> 
> On Sun, 2009-08-30 at 02:11 +0800, ??? wrote:
> > Dear PW users
> > 
> > 
> >      I am doing some test calculations about Raman spectra, but I came
> > across a strange error when testing H2
> > 
> > Here is my h2.scf.in,:
> > 
> >    &control
> >     calculation='scf'
> >     pseudo_dir = '/home/yongduo/QuantumEspresso/espresso-4.1/pseudo',
> >     outdir='/home/yongduo/tmp/'
> >     title='Test H2 gamma only'
> >     prefix='h2'
> >     tprnfor=.true.
> >  /
> >  &system
> >     ibrav=0, nat=2, ntyp= 1,
> >     ecutwfc =60.0
> >  /
> >   &electrons
> >     mixing_mode='plain'
> >     mixing_beta = 0.7,
> >     conv_thr =  1.0d-8
> >  /
> > CELL_PARAMETERS cubic
> > 20  0.0  0.0
> >  0.0 20  0.0
> >  0.0  0.0 20
> > ATOMIC_SPECIES
> >  H  1.008  H.pz-vbc.UPF
> > ATOMIC_POSITIONS (alat)
> > H        0.002235005   0.000000000   0.000000000
> > H        0.074814995   0.000000000   0.000000000
> > K_POINTS
> > 1
> > 0 0 0 1
> > 
> > This step was successful, but error came out when ph.x began to do the
> > Electric Fields Calculation.
> > 
> > My input:
> > 
> > Normal modes for H2
> >  &inputph
> >   tr2_ph=1.0d-14,
> >   prefix='h2',
> >   amass(1)=1.008,
> >   outdir='/home/yongduo/tmp',
> >   epsil=.true.,
> >   trans=.true.,
> >   asr=.true.
> >   lraman = .true.
> >   fildyn='h2.dyn'
> >  /
> >  0.0 0.0 0.0
> > 
> > 
> > Output
> > 
> >      ..........
> >      Electric Fields Calculation
> > 
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%%
> >      from calbec : error #         3
> >      size mismatch
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%%
> > 
> >      stopping ...
> > 
> > 
> > 
> > Anybody knows what does that mean? Any help will be highly
> > appreciated!
> > 
> > best
> > 
> > Yongduo Liu
> > 
> > 
> > UCLA
> > MSE 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 


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