[Pw_forum] relax

[Olga Sedelnikova]

Dear All,

I am trying to optimize NH3 molecul.
The error was:
from readpp : error # 2
inconsistene DFT read

My input file was:
&control
calculation='relax',
restart_mode='from_scratch',
prefix='nh3',
disk_io='low',
wf_collect=.TRUE.,
pseudo_dir='',
outdir=''
/
&system
ibrav = 0,
celldm(1)= 1.0
nat = 4,
ntyp = 2,
ecutwfc = 16.0,
nbnd = 128,
ecutrho=200.0,
occupations='smearing',
degauss=0.02
/
&electrons
mixing_mode='local-TF'
mixing_beta = 0.7,
conv_thr = 1.0d-6
/
&ions
ion_dynamics='bfgs'
ion_positions='default'
/
ATOMIC_SPECIES
H 1.0d0      H.vbc.UPF
N 16.0d0  N.BLYP.UPF
   CELL_PARAMETERS  {cubic}
   30.00000 0.000000 0.000000
   0.000000 30.000000 0.000000
   0.000000 0.000000 30.000000
ATOMIC_POSITIONS {angstrom}
    N    -1.111    0.001   -1.058
   H    -0.900   -0.555   -1.882
   H    -1.939   -0.397   -0.623
   H    -1.349    0.938   -1.372
K_POINTS {automatic}
1 1 1 0 0 0

I did not see this error before.
I great appreciate all your instructions.

Best regards,

Olga Sedelnikova

Nikolaev Institute of Inorganic Chemistry SB RAS

Novosibirsk, Russia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100507/16959f44/attachment.html>