[Pw_forum] Problem running calculations in version 5.0.1

[Sonu Kumar]

On Sat, Oct 20, 2012 at 2:06 PM, N H Joshi <
niharikaj at students.iiserpune.ac.in> wrote:

>
> &control
>     calculation = 'relax'
>     prefix='Ni',
>    tprnfor = .true.
>    pseudo_dir = '.',
>     outdir='.'
>    wf_collect=.true.
>   /
>  &system
>     ibrav= 0,
>     nat= 7, ntyp= 2,
>
you have two types ...or one type of atoms ?

>      ecutwfc =35
>     ecutrho =360,
>     occupations='smearing',
>     smearing='mv',
>    degauss=0.01,
>     nspin=2
>     starting_magnetization(1)=1.0
>
this is magnetization for one type of atom i.e. Ni.

>     /
>  &electrons
>    conv_thr =  1.0d-8
>    mixing_beta = 0.2
>    mixing_mode='local-TF'
> /
> &IONS
> /
> ATOMIC_SPECIES
>  Ni  58.6931 Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS (angstrom)
> Ni       0.000000000   0.000000000   0.000000000    0   0   0
> Ni       2.779543930  -0.744776550   2.034767380    0   0   0
> Ni       1.389771960  -0.372388280   4.069534750    0   0   0
> Ni       0.000000000   0.000000000   6.045464932
> Ni       2.779543930  -0.744776550   8.022097250
> Ni       1.389771889  -0.372388192   9.991374018
>

if you have two types of atoms then specify two types of atoms..


regards,
Sonu
IITD

 K_POINTS {automatic}
> 12 12 1 1 1 1
> CELL_PARAMETERS {hexagonal}
> 3.330000000   -3.330000000  0.00000000
> 4.54886459   1.218864589  0.00000000
> 0.0000000000    0.0000000000   44.0
>
> Please tell me where I am doing wrong?
>
> -Niharika Joshi
>  Project student,
> Indian Institute of Science Education and Research, Pune.
>
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