[Wien] An error while performing SCF

[pieper]

Dear Sajjad,

good to know that you have found the button 'show dayfile' ... but what
does the dayfile say? It should give more details than STDOUT.

Are you using Wien2k-8 now? In that case an update might be a good idea. 

Is this case larger than the cases you calculated without errors? With 4GB
on core i5 you may run into memory limits with a magnetic "transition metal
doped CdTe for 25 percent doping concentration" (see UG installation
section for memory requirements). 

Best luck,

Martin Pieper




On Fri, 19 Apr 2013 12:49:06 +0800, Muhammad Sajjad <sajjadpu at gmail.com>
wrote:
> Dear  Pieper
> Yes I have "show dayfile". i m using w2web. YES I have successfully
> completed my calculations with this system but i used wien2k version 8.
No
> error appears in initialization. one more thing, I have run same SCF on
> wien2k version 8 and it is finished successfully. I am running spin
> polarized calculations. In this case Lattice constant is 6.109 A.Kindly
> help me to solve this problem.
> Regards
> M. Sajjad
> 
> 
> On Fri, Apr 19, 2013 at 12:31 AM, pieper <pieper at ifp.tuwien.ac.at>
wrote:
> 
>> Dear Sajjad,
>>
>> you still is next to no information - I doubt anybody can help you.
>>
>> One of the first things you should do is take a look into the dayfile
(if
>> you use w2web its in the utilities menu).
>>
>> Did you succeed with any calculations on your Lenovo laptop?
>> -->If no, try TiC, following the UG until it works.
>>
>> -->If yes, did you succeed to run a SCF with that struct file? Maybe in
a
>> fresh directory (new case)?
>>
>>    -->>If no, did you use w2web? At least for the setup? Were there any
>> errors/warnings during initialization?
>>
>>    -->>If yes, what did you change after the successful run?
>>
>> I am a little suspicious about you mentioning 'lapw2c': Is this a
complex
>> case (magnetic or without inversion)?
>>
>> Best luck,
>>
>> Martin Pieper
>>
>> On Thu, 18 Apr 2013 23:51:18 +0800, Muhammad Sajjad
<sajjadpu at gmail.com>
>> wrote:
>> > Respected members
>> >
>> > Sorry, some text was missing in the first mail. Please read the
>> following
>> > now.
>> >
>> > I am using wien2k_12 version. I tried to perform an SCF for a
>> > transition
>> > metal doped CdTe for 25 percent doping concentration. My system is
>> Lenovo
>> > (laptop) core i5 with 4GB RAM.
>> > When SCF starts,  it proceeds as
>> > Show STDOUT
>> >
>> >  LAPW0 END
>> >  LAPW1 END
>> >  LAPW1 END
>> > After this, SCF runs for long time on *lapw2c. *
>> >
>> > *When *I checked the error file, then found an error " error in
lapw2"
>> >
>> > Please help me to overcome this problem.
>> >
>> > True Regards
>> >
>> > M. Sajjad
>>
>> --
>> Dr. Martin Pieper
>> Karl-Franzens University
>> Experimentalphysik
>> Universitätsplatz 5
>> A-8010 Graz
>> Austria
>> Tel. +43-316-380-8564
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-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universitätsplatz 5
A-8010 Graz
Austria
Tel. +43-316-380-8564