[Pw_forum] gipaw impossible value for nrc

[Tiana Davide]

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
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