[Wien] Fermi + Syntax error

[Gavin Abo]

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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