[Wien] Why my lapwso could not finish

[Peter Blaha]

Remove the relativistic local orbital in case.inso

>    Dear all
>       I am a new user of WIEN2K. I am running wien version 
>  WIEN2k_05_1020 on a machine of type P4-640, Intel-945G, 
>  DDR-II 533 1G, with operating system Edubuntu Linux 5.10, 
>  fortran compiler pgi and math libraries SRC_lib/blas_lapw and SRC_lib/lapack_lapw supplied by WIEN2K. The material I 
>  calculated is PbTe.The Wien2k programe can finish the scf 
>  cycles without spin orbit coupling in several minutes. When 
>  Wien2k programe doing  scf cycles by adding spin orbit 
>  coupling, it can finish the lapw0 and lapw1 in several seconds, 
>  but it can not finish the lapwso in the first cycle for two days, 
>  and it didn't give any error information. when I input the 
>  x lapw0, x lapw1, x lapwso step by step, the case is the same 
>  as before. I list the files of .in1 and .inso
>   
>   pbte.in1
>       WFFIL        (WFPRI, SUPWF)
>     7.00       10    4 (R-MT*K-MAX; MAX L IN WF,  V-NMT
>    0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>    2   -1.15      0.010 CONT 1
>    2    0.30      0.000 CONT 1
>    0    0.30      0.000 CONT 1
>    1    0.30      0.000 CONT 1
>    0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>    2   -2.70      0.010 CONT 1
>    2    0.30      0.000 CONT 1
>    0   -0.84      0.010 CONT 1
>    0    0.30      0.000 CONT 1
>    1    0.30      0.000 CONT 1
>   K-VECTORS FROM UNIT:4    -7.0       3.0      emin/emax window
>   
>   
>   pbte.inso
>   WFFIL
>   4  1  0                      llmax,ipr,kpot
>   -10.0000   3.0000            emin,emax (output energy window)
>     0.  0.  1.                 direction of magnetization (lattice vectors)
>   1                            number of atoms for which RLO is added
>   1      -0.5      0.005       atom number,e-lo,de (case.in1), repeat NX times
>   0 0 0 0 0                    number of atoms for which SO is switch off; atoms
>   
>   
>   Why my lapwso could not finish?
>   
>   
>                                                       Joey Davis
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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