[Pw_forum] gipaw impossible value for nrc

[Ari P Seitsonen]

Dear Tiana, [Please add your name & affiliation in your next mail]

   Are you sure that your UPF pseudo potentials include the GIPAW 
reconstruction data? The error message sounds like if this is not the 
case, but I might be wrong. [ Davide...? ;) ]

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Mon, 18 Jan 2016, Tiana Davide wrote:

> 
> Dear all
> 
> Running gipaw  I obtained this error:
> 
> 
>      Error in routine init_gipaw_1 (1):
>      impossible value for nrc
> 
> 
> I tried having a look at the source finding it is related to this part of
> the code 
> 
> ! Rescale the wavefunctions so that int_0^rc f|psi|^2=1
> 
> but unfortunately I can't understand why my wavefunction is not good.
> 
> This was my scf input (the reason why KPOINT is 1 1 1 instead of gamma is
> because gipaw can't run at gamma point only)
> 
>  &control
>     calculation='scf',
>     title='test',
>     prefix='test'
>     wf_collect=.true.
>  /
>  &system
>    ibrav=0,
>    nat=108,
>    ntyp=4,
>    ecutwfc=90.0,
>    vdw_corr='grimme-d2'
>    london_s6=0.75,
>    london_rcut=200,
>    occupations='smearing',
>    nbnd=360
>    smearing='mv',
>    degauss=0.05,
>    nosym = .true.
>  /
>  &electrons
>    conv_thr=1.0d-9,
>    mixing_mode='local-TF',   
>    mixing_beta=0.6,
>    mixing_ndim=18,
>    mixing_fixed_ns=0,
>    diagonalization='david',
>  /
> ATOMIC_SPECIES
> Zn 65.39 Zn.pbesol-nc.UPF
> C 12.01  C.pbesol-nc.UPF
> O 15.999 O.pbesol-nc.UPF
> H  1.0   H.pbesol-n-nc.UPF
> CELL_PARAMETERS (angstrom)
>   12.864276970   0.001769566  -0.000078626
>   -2.150683724  13.146919645   0.003767210
>   -2.138950926  -6.566647256  11.386346215
> ATOMIC_POSITIONS()
> ....
> ....
> KPOINTS(automatic)
> 1 1 1 0 0 0
> 
>