[Pw_forum] Problem running calculation in version 5.0.1

[N H Joshi]

Hello,

Yes, the code stops with the error message...

> &control
>      calculation = 'relax'
>      prefix='Ni',
>     tprnfor = .true.
>     pseudo_dir = '.',
>      outdir='.'
>     wf_collect=.true.
>    /
>   &system
>      ibrav= 0,
>      nat= 6, ntyp= 1,
>      ecutwfc =35
>      ecutrho =360,
>      occupations='smearing',
>      smearing='mv',
>     degauss=0.01,
>      nspin=2
>      starting_magnetization(1)=1.0
>     /
>   &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
> 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
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       Error in routine multable (2):
>        Not a group
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
-- 
Niharika Joshi
Project student,
IISER,Pune