[Wien] DSTART Error duiring TiC initialization

[Peter Blaha]

Somehow you managed to convince w2web that you have a "complex" case,
i.e. that there is no inversion symmetry present,
and thus it executes   x dstart -c    instead of  x dstart

Remove case.in2c
"change info"  and remove the mark for "complex calculation"

Donghui Guo schrieb:
> Dear all,
> 
> I encountered a problem duiring initialization. I made TiC structure totally same as uersguide and followed it to initialize. In very few chance, it can initialize successfully. For most cases, "x dstart" shows 
>    DSTART Error
>    0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> 
> In dstart.error file, it showed as follow:
>   'DSTART' - can't open unit:15
>   'DSTART' -       filename:TiC0918.in2c
>   'DSTART' -         status:old           form:formatted
> 
> On the other hand, I ran "x dstart" command in same folder by "Gnome Terminal" and it showed:
>    DSTART ENDS
>    3.540u 0.012s 0:03.54 100.2%    0+0k 0+0io 0pf+0w
> So, I skiped the "x dstart" in w2web and run SCF. Unexpectedly, SCF finished with "stop due to .stop file" and didn't show any error. But the file *.in2c is blank.
> 
> Please give me some suggestion. Thanks.
> 
> Best regards, 
> Yours, 
> Donghui Guo
> 2008-09-30
> 
> 
> ************************************************
> Donghui Guo 
> Catalysis Research Center (CRC)
> Hokkaido University
> 21-10 Kita, Sapporo 001-0021
> Japan
> dhguo at cat.hokudai.ac.jp
> TEL: +81-11-706 9114 (office)
> ******************************************************
> 
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> Wien at zeus.theochem.tuwien.ac.at
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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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