[Wien] Fermi + Syntax error

[Peter Blaha]

Check the eigenvalues in case.scf1 if they are meaningful (enough states 
for the number of electrons). You may compare them to a successful 
calculation for another volume. Maybe you need to increase EMAX 
(case.in1), or simply your starting density for a large volume change is 
so bad that you cannot run with this density.
Try  x dstart  and then rerun the job.

On 04/16/2014 08:07 AM, Muhammad Sajjad wrote:
> Thank you Sir Gavin Abo. Actually, I am using this version for long time
> and working quite well.  I dont think so that this version is creating
> problem as it is performing right calculations for other alloys (even
> from -30 to 15 % vol.change) as well as for the same alloy from -20 to
> 20 % volume change. As Prof. P. Bala has suggested earlier to change k
> mesh and Emax. I have done these two jobs but the problem persists.
>
>
> On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo <gsabo at crimson.ua.edu
> <mailto:gsabo at crimson.ua.edu>> wrote:
>
>     Your LOWER and UPPER BOUND values are the same and SOS values are
>     0.  I have seen something similar before.
>
>     One user was able to solve the problem by using the latest Wien2k
>     version and not an old buggy version
>     [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html].
>
>     I think another user had to increase NUME in SRC_lapw1/param.inc
>     using siteconfig (siteconfig recommends that NUME =
>     sqrt(MEMORY/10)/10, so the computer should have enough random access
>     MEMORY to do so)
>     [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html].
>
>     A -25% volume change seems quite large, so maybe that could also
>     cause the problem.  I would suggest you first try and make sure you
>     can successfully calculate some smaller volume change like -5%,
>     before you continue towards such a large change in volume.
>
>
>     On 4/15/2014 12:19 PM, Muhammad Sajjad wrote:
>>     Dear Sir Gavin Abo
>>     Thank you for you kind response. I have checked these links. What
>>     I understood is to increase Emax value. Any other option please?
>>     The error file (uplapw2.error) has following message
>>     Error in LAPW2
>>      'FERMI' - EFERMI OUT OF ENERGY RANGE
>>      'FERMI' - STOP IN EFI
>>      'FERMI' - ENERGY OF LOWER BOUND                 : 0.94772
>>      'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :  68.88544
>>      'FERMI' - ENERGY OF UPPER BOUND                 : 0.94772
>>      'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :  68.87432
>>      'FERMI' - ADD   68.20313
>>      'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
>>      'FERMI' - NOS **************************************************
>>
>>     Kind Regards
>>
>>
>>     On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo <gsabo at crimson.ua.edu
>>     <mailto:gsabo at crimson.ua.edu>> wrote:
>>
>>         There is usually a more detailed message for 'FERMI - Error'
>>         in one of the *lapw2.error files:
>>
>>         http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html
>>         http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html
>>
>>         You checked all error files in the case directory (cat
>>         *.error), and they were empty?
>>
>>
>>         On 4/15/2014 9:38 AM, Muhammad Sajjad wrote:
>>
>>             Dear Wien2k Users
>>
>>             Can you please pull me out of this error? Many times it is
>>             appearing while performing Optimization calculations. The
>>             wien2k version is 12 and installed on fedora 17 64 bit.
>>             Lattice constant I used is 4.397 and it is ternary alloy
>>             with 25 % doping of a TM. The error message is
>>
>>             ERROR status in optrnew438_vol_-25.0
>>             >   stop error
>>
>>             (standard_in) 1: syntax error
>>             (standard_in) 1: syntax error
>>             (standard_in) 1: syntax error
>>             (standard_in) 1: syntax error
>>             (standard_in) 1: syntax error
>>             (standard_in) 1: syntax error
>>             (standard_in) 1: syntax error
>>             (standard_in) 1: syntax error
>>             (standard_in) 1: syntax error
>>             FERMI - Error
>>              LAPW1 END
>>              LAPW1 END
>>              LAPW0 END
>>             in cycle 8    ETEST: .1255452000000000   CTEST: .0760248
>>              MIXER END
>>              CORE  END
>>             True Regards
>>             M. Sajjad
>>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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