[Wien] DSTART Error duiring TiC initialization

[Donghui Guo]

Dear Prof. Blaha,

It works. Thank you for your great help.

Meanwhile, the problem about Fermi energy is still. After SCF finished, I ran bandstructure in Tasks. I uesed the fermi energy from the last cycle in SCF calculation, which is exactly same as the value pointed in "edit case.insp" window - I didn't run "x irrep -p" or "x lapw2 -band -qtl -c -p". The bandstructrue I calculated is in same figure as that of usersguide but in higher Fermi energy. Why it happened?

Best regards, 

Yours	
Donghui Guo
2008-10-01


  
======= At 2008-09-30, 22:02:22 you wrote: =======

>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)
>> ******************************************************
>> 
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
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>
>-- 
>
>                                       P.Blaha
>--------------------------------------------------------------------------
>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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************************************************
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)
******************************************************