[Wien] problems with W (sigma phase)

[Dominik Legut]

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
------------------------------------------------------------------------