[Wien] initso_lapw after SCF with -in1new

[Peter Blaha]

Thank's for the report (-in1new is not really recommended in general 
anymore). I guess the fix is easy and the lines below should do it in 
make_inso_lapw.


#     set numberL = `head -$lineint < $filein1 | tail -1 |cut -c 11-13`
       set numberL1 = `head -$lineint < $filein1 | tail -1`
       set numberL = $numberL1[2]



On 04/25/2016 05:21 PM, Ulrich Wedig wrote:
> Dear colleagues,
>
> I'm using WIEN2k 14.2.
> After a SCF run with the -in1new switch, initso_lapw (make_inso_lapw)
> doesn't interpret the case.in1 file correctly, due to the following reason:
>
> write_in1_lapw, invoked with the -in1new switch, writes line 3 of
> case.in1 free format.
> E.g. in my case:
>
>   .2370444277   4   0      global e-param with N other choices, napw
>
> make_inso_lapw, called by initso_lapw, reads case.in1 in a formatted way
> (line 86 in my version), if RLO should be added:
>
>          set numberL = `head -$lineint < $filein1 | tail -1 |cut -c 11-13`
>          @ lineint = $numberL + $lineint
>
> With the example above, make_inso_lapw sets numberL = 77, i.e assumes 77
> lines of exceptions in case.in1.
>
> As a consequence, the script tries to read 77 lines, prints all lines
> with l=1, prints '@: Expression Syntax.' and returns to initso_lapw,
> continuing this script.
> case.inso is not finalized beyond line 4.
>
> As a workaround I truncated the Etrial values in case.in1 to get the
> required format.
>
> Best regards,
> Ulrich  Wedig
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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