[Pw_forum] error message : from calbec : error # 3 size mismatch

[Dal Corso Andrea]

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, 刘永铎 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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> 
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34151 Trieste (Italy)               e-mail: dalcorso at sissa.it