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

[刘永铎]

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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