[Pw_forum] relax

[Gabriele Sclauzero]

Probably you are trying to use at the same time PPs that have been built 
for different XC functionals.

This is a FAQ, so please take some time to search in the forum archives 
and in the user guide. For instance you can have a look here:

http://www.quantum-espresso.org/user_guide/node42.html

GS

On 05/07/2010 05:28 AM, Olga Sedelnikova wrote:
> 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
>
> The error was:
> from readpp : error # 2
> inconsistene DFT read
>
> I did not see this error before.
> I great appreciate all your instructions.
>
>
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>    


-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne

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