[Wien] Fermi + Syntax error

[Muhammad Sajjad]

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> 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> 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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