[Wien] problems with W (sigma phase)

[Torsten Andersen]

Which version of WIEN do you use?

It looks like NUME is too small in Wien97...

Best regards,
Torsten Andersen.

Dominik Legut wrote:

>Dear Wien users,
>
>Last a few months I am trying to calculate the total energy of the
>nonmagnetic W sigma phase (30 atoms in 5 sublattices - with following
>occupation 2,4,8,8,8). The calculation can not go over the first
>iteration. If I change the input, Fe atom instead W, the same sigma phase
>calculation is ok and converges well. The calculations are also OK if I
>calculate structure with 3 sublattices occupied by 2, 4 and 8 atoms, in
>case of W, respectively.
>I provide an error output and input parameters.
>
>Can anyone comment on this, please?
>
>Thank you in advance.
>Jana Houserova
>
>_________________________________________________________________
>
>STOP FERMIG statement executed
>3.2u 32.1s 0:41 84% 0+0k 5686+1io 2pf+0w
> for the efmod=GAUSS
>
>or
>
>'FERMI' - STOP IN EFI
>'FERMI' - ENERGY OF LOWER BOUND                 :  -4.16226
>'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000
>'FERMI' - ENERGY OF UPPER BOUND                 :  -0.71396
>'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 300.00000
>'FERMI' - ADD  300.00000
>'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.025
>'FERMI' - NOS **************************************************
> for the efmod=TETRA
>
>The used parameters of calculations are next:
>GGA=13
>efmod=GAUSS or TETRA
>eval =0.002 or 0.000
>GMAX=14 (I have tryed also 15)
>k-points=6000  (it generates 42 k-points)
>Shift of k-mesh allowed
>EMAX in klist = 9.5
>MIXING FACTOR = 0.001 or 0.0001
>
>
>------------------------------------------------------------------------
> Jana Houserova
> Institute of Physics of Materials           tel.work    +420/532290461
> Academy of Sciences of the Czech Republic   fax.+420/541218657
> Zizkova 22, Brno                            email:houserova at ipm.cz
> CZ-616 62
>------------------------------------------------------------------------
>
>
>
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>
>
>  
>

-- 
Dr. Torsten Andersen
Department of Physics, Condensed Matter Theory Group, Uppsala University
UU-WWW: http://www.fysik4.fysik.uu.se/    TA-WWW: http://deep.at/myspace
New: Summer School 2003: http://www.fysik4.fysik.uu.se/~thor/school.html