For the following scf file if I use NC pseudopotential I get-
Note: The following floating-point exceptions are signalling:
IEEE_DIVIDE_BY_ZERO
However, when I use USPP I don't get the error. Why is this happening?
code-
&control
calculation = 'scf'
restart_mode='from_scratch'
prefix = 'si_b'
outdir='./tmp/'
pseudo_dir='../pseudo/'
/
&system
ibrav=2, celldm(1) =10.410909236,
nat=2, ntyp=1,
ecutwfc=40
ecutrho=160
nbnd=8
noinv=.true.
nosym=.true.
! occupations='smearing', smearing='gaussian',degauss=0.005
/
&electrons
conv_thr=1e-8
/
ATOMIC_SPECIES
Si 28.0855 Si.upf
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS {automatic}
12 12 12 0 0 0
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