[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

[Peter Blaha]

The calculation of properties including spin-orbit cannot be done in w2web.

Your DOS was calculated with the old (scf) k-mesh, not the new one.
You need a step  x lapwso   between your steps 2) and 3)

Am 23.09.2014 06:28, schrieb NARSIMHA RAO:
> Dear all
>
> I calculated DOS for a lead based compound with the inclusion of spin orbit interaction successfully by doing the fallowing steps
> 1. x kgen
> 2. x lapw1
> 3. x lapw2 -qtl -so -p
> 4. x tetra  -so -p
>
> Then after I am trying to calculate optical properties of a Pb based compound with inclusion of spin orbit interaction in a fresh folder. As I am very new to wien2k code i
> am fallowing the steps as given in the w2web. After doing the first step I am getting the fallowing error ...(I am using latest WIEN2k_14.1 version).
> steps I followed :
> 1. When i tried to edit the case.in1 file it is telling that I dont find any case.in1 file....(so I skipped this step for a while and i continued with other options as
> given in w2web)
> 2. x kgen (with denser k mesh)
>
> 3. x lapw1
> (running lapw1c in single mode
>   LAPW1 END
> 302.2u 2.3s 5:04.92 99.8% 0+0k 0+182856io 0pf+0w)...
>
> 4. x lapw2 -fermi -so -p....after this I getting the fallowing error...
>
> running in single mode
> forrtl: severe (24): end-of-file during read, unit 30, file /home/..../WIEN2k/ (compound name) .energyso
> Image              PC                Routine            Line        Source
> lapw2c             00000000004CF9C6  Unknown               Unknown  Unknown
> lapw2c             000000000043DF39  fermi_                     43  fermi_tmp_.F
> lapw2c             0000000000480B71  MAIN__                    296  lapw2_tmp_.F
> lapw2c             0000000000403C26  Unknown               Unknown  Unknown
> libc.so.6          00002AAAAE4E976D  Unknown               Unknown  Unknown
> lapw2c             0000000000403B19  Unknown               Unknown  Unknown
> 0.0u 0.0s 0:00.06 66.6% 0+0k 0+288io 0pf+0w
>
> Can any one suggest me  how to resolve this problem and steps to fallow for calculating optical properties with inclusion of spin orbit interactions...
>
> Thanking you in advance
>
> --
> /With Warm Regards
>
> /
> /*Elaprolu.Narsimha Rao,*
> /
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------