[Wien] errors WIEN2K

[Peter Blaha]

This problem was mentioned (and answered) several times in the mailing list.
You need to search the previous mails at www.wien2k.at and read the relevant solutions.

PS: For me it is NOT clear why this happens at all.
The structgenerator of w2web should "know" the "Z" and then put the proper R0 into the struct file.
The way I operate the structgenerater, does it always right, but there might be an operation which
does not update R0 properly.
Any response on that is appreciated.

Am 25.05.2011 16:14, schrieb Tetyana Zayar:
> Dear Prof. Peter BALAHA
> I am new user Wien2k. My configuration for Wien2k:  Ubuntu 10.10 and
> Intel Fortran. Compilation is wery vell.
> I am trying to run SCF in TiC crystal.
>
> By x_lstar, I see
>
> Commandline: x lstart -up -c
> Program input is: "13 -6.0 "
>
>    SELECT XCPOT:
>    recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>                  5: LSDA
>                 11: WC-GGA (Wu-Cohen 2006)
>                 19: PBEsol-GGA (Perdew etal. 2008)
>    SELECT ENERGY to separate core and valence states:
>    recommended: -6.0 Ry (check how much core charge leaks out of
> MT-sphere)
>    ALTERNATIVELY: specify charge localization
>    (between 0.97 and 1.0) to select core state
>
> WARNING: R0 for atom    1 Z= 22.00 too big   !!!!!!!!!!!!!!!!!!!
>
> LSTART ENDS
> 0.1u 0.0s 0:00.18 94.4% 0+0k 0+912io 0pf+0w  !!!!!!!!!!!!!!!!!!!!!!!!
>
> I think, that I have error in these lines with "!"
>
> FUTHER
>
> Following error in dstart is reported :
>
> Commandline: x dstart -c -c
> Program input is: ""
>
> DSTART - Error
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
>
> and
> File:
> /home/tetyana/WIEN2k/TiC/uplapw1.error
>
> Error in LAPW1
>   'INILPW' - can't open unit:
> 18
>   'INILPW' -        filename:
> TiC.vspup
>   'INILPW' -          status: old          form:
> formatted
>   'LAPW1' - INILPW aborted unsuccessfully.
>
> Please give me some suggestion. Thanks.
>
>   Best regards,
>   Yours,
> Tatiana
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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