[Wien] mbj scf error

[Peter Blaha]

Have you tried another (simple) case, like Si, .... ?

Do again a PBE calculation until self-consistency. Once there is a 
problem with mBJ, one cannot easily recover since the mBJ potential 
depends on the potential of the previous iteration.

Change mixing in case.inm to PRATT  with mixing 0.03  for about 15 
iterations. Then switch to MSR1.  (I should note, that the newest (net 
yet released) version of mixer seems to handle also mBJ pretty well in 
MSR1).

An if a problem occurs, we need more info. Don't rerun it 5 times. As 
mentioned before, with mBJ this will not work but make things worse. The 
failure in lapw1 is usually only a follow up problem with roots 
somewhere before.

Check case.output0. Are there NaNs ?


Am 26.02.2013 07:43, schrieb Hajar Nejati:
> hi dear ali
> I use wien12.
> I could not solve my problem  up to now.
> can you help me, please?
>
>
> ------------------------------------------------------------------------
> *From:* ali ghafari <aaghafari at yahoo.com>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Monday, February 25, 2013 11:10 PM
> *Subject:* Re: [Wien] mbj scf error
>
> Which version of Wien2k you are using?
>
> Ali
>
> ------------------------------------------------------------------------
> *From:* Hajar Nejati <hajar.nejatipoor at yahoo.com>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Monday, February 25, 2013 12:46 PM
> *Subject:* Re: [Wien] mbj scf error
>
> Thank you very much dear Gavin.
>
> ------------------------------------------------------------------------
> *From:* Gavin Abo <gsabo at crimson.ua.edu>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Sunday, February 24, 2013 2:52 PM
> *Subject:* Re: [Wien] mbj scf error
>
> These old posts might be helpful:
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012700.html
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012789.html
>
> On 2/24/2013 4:04 AM, Hajar Nejati wrote:
>> dear hossein
>> I calculate scf without parallel calculations, but the error repeat.
>> lapw1.error :
>> Error in LAPW1
>>  Cholesky INFO =            1
>>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>>
>>
>> ------------------------------------------------------------------------
>> *From:* hossien rahnama <h_rahnamay at yahoo.com>
>> <mailto:h_rahnamay at yahoo.com>
>> *To:* A Mailing list for WIEN2k users
>> <wien at zeus.theochem.tuwien.ac.at>
>> <mailto:wien at zeus.theochem.tuwien.ac.at>
>> *Sent:* Sunday, February 24, 2013 1:28 PM
>> *Subject:* Re: [Wien] mbj scf error
>>
>> Dear Hajar,
>> Please try without parallelcalculations.
>>
>> Dr. H.A.Rahnamaye Aliabad,
>> Assistant Professor,
>> Department of physics,Hakim Sabzevari University,
>> Sabzevar,Iran
>> Tel:+98-571-4003155
>> Fax:+98-571-4411161
>> Academic email:rahnama at sttu.ac.ir <mailto:email:rahnama at sttu.ac.ir>
>> *From:* Hajar Nejati <hajar.nejatipoor at yahoo.com>
>> <mailto:hajar.nejatipoor at yahoo.com>
>> *To:* wien2k (for send question) <wien at zeus.theochem.tuwien.ac.at>
>> <mailto:wien at zeus.theochem.tuwien.ac.at>
>> *Sent:* Sunday, February 24, 2013 1:14 PM
>> *Subject:* [Wien] mbj scf error
>>
>> dear all wien users
>> I want to calculate band structure of graphane using mbj method for
>> XC-potential.
>> At first, I copy case.inm_vresp in my directory(to
>> graphane.inm_vresp), then i edit graphane.in0 (change NR2V to R2V) and
>> run single cycle.
>> I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0
>> [option xc(default=13) to 28] and graphane.in0_grr [option xc to 50].
>> this error appear after one or two cycle and the scf stoped:
>> LAPW0 END
>>  LAPW0 END
>> SECLR4 - Error
>> SECLR4 - Error
>> SECLR4 - Error
>> SECLR4 - Error
>> SECLR4 - Error
>> SECLR4 - Error
>> SECLR4 - Error
>> SECLR4 - Error
>> SECLR4 - Error
>> SECLR4 - Error
>> ...
>> please help me about this error.
>> hajar nejati
>>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671