[Wien] Problem with EnE convergence in S-O Calculation for the Chalcopyrite compound

[Tarik Ouahrani]

Dear WIEN2k users,
We searched on the mailing list but could not resolve some of the issues and am therefore writing to you for help. above all I am sorry because my English is poor   
-        I am running wien version WIEN2K_06.2 (release 9/03/2006) on a machine of type Dual core  3 GHZ with operating system (Fedora Core (2.6-18-1.2798.fc6Xen)), fortran compiler gfortran and no  math libraries. - The purpose of my calculations is to get quantity calculations of the structural, electronic and optical properties of the ZnHgTe2 chalcopyrite.- I am running this case (case.struct) we use a parameter: RMT´ Kmax =8, Gmax = 14 and Lmax = 10, which determines matrix size, We have chose the muffin tin radii MT for Hg, Zn and Te to be equal to 2.5, 2.5, 2.5 and 2.23 a.u respectively, for the  ZnHgTe2 compound The exchange and correlation effects are treated by the Perdew-Burke-Ernzerhof  generalized gradient approximation GGA 96 , and also by the Perdew and Wang  functional for the local density approximation LDA.( size of k-mesh = 125)
 
while running  the calculation of S-o with the command  r un_lapw- so  the cycle of EnE calculation does not converge, I follows you the file case.inso which I use,  
WFFIL
 4  1  0                      llmax,ipr,kpot 
 -10.0000   1.50000           emin,emax (output energy window)
   0.  0.  1.                 direction of magnetization (lattice vectors)
 3                            number of atoms for which RLO is added
 1     -4.97      0.005       atom number,e-lo,de (case.in1), repeat NX times
 2     -4.97      0.005       atom number,e-lo,de (case.in1), repeat NX times
 3     -4.97      0.005       atom number,e-lo,de (case.in1), repeat NX times
 3 0 0 0 0                    number of atoms for which SO is switch off; 
 3  Could anyone give me some suggestion? Your help would be greatly appreciated. 
Thanks very much
O.Tarik
 
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