[Wien] problem-with-non-local-potentials
Subrata Jana
subrata.jana at niser.ac.in
Tue May 16 08:16:08 CEST 2017
Dear Wien2k users,
I am doing the band gap of Ar (fcc) calculation using Slater Potential and
facing lots of problems. I am doing following steps:
1. Generate the structure (going fine).
next
2. Initial calculation (going fine).
next
3. init_hf_lapw and changing following things:
edit case.inhf
0.25 alpha
T screened (T) or unscreened (F)
0.165 lambda
xx nband
6 gmax
3 lmaxe
3 lmaxv
1d-3 tolu
to
1.0 alpha
F screened (T) or unscreened (F)
10 nband
6 gmax
3 lmaxe
3 lmaxv
1d-3 tolu
next
4. case.in1 remain unchanged
next
5. run_kgenhf_lapw
with k-mesh (eg. 4x4x4): 4 4 4
with commensurate reduced k-mesh (eg. 2x2x2): 2 2 2
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5. changed case.in0
VX_SLATER VC_NONE
next
6. run_vnonloc_lapw
after that it showing
At line 32 of file read_input.f (unit = 4, file = 'case.inhf')
Fortran runtime error: Bad real number in item 1 of list input
please help.
with regards,
Subrata Jana
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