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