[Wien] Question about the case.ksym file

[Peter Blaha]

Just use x kgen, without -so switch.

You still have inversion symmetry in this case and don't need case.ksym, 
  or a -so switch for kgen.

On 09/05/2014 05:43 AM, bruce.tian wrote:
> Dear all:
>
> I am calculating the optic properties of fcc Ni. There are two problems
> in calculation.
>
> 1. In calculation the "so" is inclued. After "x symmetso" I can just get
> an empty case.ksym file. what is problem? The case.inso, case.in1 files
> are as following. Without case.ksym file the SCF works well. But in
> optic calculation when I try to generate more k-points with "x kgen -so"
> error will be reported. But still "x kgen" can work. What is the problem?
>
> case.inso:
>
> WFFIL
>   4  1  0                      llmax,ipr,kpot
>   -10.0000   5.00000           emin,emax (output energy window)
>     1.  1.  1.                 direction of magnetization (lattice vectors)
>   0                            number of atoms for which RLO is added
>   0   -4.97      0.0005        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
>
> case.in1:
>
> WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, 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)
>   1    0.30      0.000 CONT 1
>   1   -4.80      0.001 STOP 1
>   2    0.30      0.005 CONT 1
>   0    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       5.0    37   emin / de (emax=Ef+de) /
> nband
>
> then x symmetso and get:
>
> Commandline: x symmetso -up
> Program input is: ""
>
> 0.044u 0.112s 0:00.54 27.7%    0+0k 0+768io 0pf+0w
>
> 2.Since large number of k-points as (5000000) are needed in optic
> calculation. The program prompt to increase the NWX. After edit the
> main.f whether it is necessary to recompile the program again? the error
> messages are listed at following:
>
>   x kgen
>
>   length of reciprocal lattice vectors:   1.653   1.653   1.653 170.998
> 170.998 170.998
>   ERROR IN DEF0,oname,omaxx,omax,leng     5000215    20000000    20000848
>      15000633
>   Redimension NWX in main.f (gt.    20000848 )
>
>
> Thanks!
>
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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