[Wien] problem-with-non-local-potentials

[tran at theochem.tuwien.ac.at]

That's strange. Before executing run_vnonloc_lapw, maybe it help
to convert case.inhf from DOS to UNIX with the command
dos2unix case.inhf

Do it help?

Not related: The use of a reduced k-mesh is not active with
the Slater/KLI potentials. Furthermore, for the particular case
of Ar, a 3x3x3 k-mesh is already good enough.

FT

On Tuesday 2017-05-16 08:16, Subrata Jana wrote:

>Date: Tue, 16 May 2017 08:16:08
>From: Subrata Jana <subrata.jana at niser.ac.in>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] problem-with-non-local-potentials
>
>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
>
>
>
>
>