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

[刘永铎]

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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