[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

next

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170516/38ee5c35/attachment.html>


More information about the Wien mailing list