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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