[Wien] Local DOS

[Oleg Artamonov]

Dear Wien2k users,

How is it possible to obtain the local DOS distribution along the crystal 
surface?

Thanks in advance?
Oleg Artamonov. 

[Wien] Calculation for thin films

[alpa dashora]

Dear WIEN2k users,

Till date, I have performed the Wien2k code for bulk studies. Now I wish to
calculate the electronic structure of thinfilms or surface using Wien2k. I
request you to provide the preliminary details to do so. What are the
changes in structure file?



Thanks in advance.
-- 
Alpa Dashora
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[Wien] problem when including spin-orbit

[Peter Blaha]

I checked with your struct file.

The problems occur in symmetso because of your monoclinic angle beta.

As temporary fix, just edit case.struct and put beta to 89.9 degree; run 
initso; and
afterwards change it back to the desired angle.

Peter Blaha

?? schrieb:
> Dear Prof. Blaha and Wien Users,
>I am doing a spin-polarised calculation including spin-orbit. The GGA 
> calculation I run first goes through without any problems, the results were 
> saved then, when I try to execute ?initso_lapw? and was asked ?Do you have a 
> spinpolarized case (and want to run symmetso) ? ? I say ?y? ,it goes all 
> right, then I was asked ?Do you want to use the new structure for SO 
> calculations ?? I say ?y?, the problem occurred, The error message is :
> Image  PCRoutineLineSource
>  
> kgen   0045082F  Unknown   Unknown  Unknown
> kgen   0044E592  Unknown   Unknown  Unknown
> kgen   0044E518  Unknown   Unknown  Unknown
> kgen   00430233  Unknown   Unknown  Unknown
> kgen   0042FE9C  Unknown   Unknown  Unknown
> kgen   0041A16F  Unknown   Unknown  Unknown
> kgen   0040454D  Unknown   Unknown  Unknown
> kgen   00403C1A  Unknown   Unknown  Unknown
> libc.so.6003B2561C40B  Unknown   Unknown  Unknown
> kgen00403B45  Unknown   Unknown  Unknown
> It is very strange that the file case.struct left only two inequivalent atoms 
> after ?initso_lapw? while it is four primitively, and the case.struct_so has 
> only two inequivalent atoms, too. Does anyone meet this kind of problem? 
> Thanks in advance for any help!
> 
>   
> 
> 
>   
> 
> WangJing
> wangjingjing at ciac.jl.cn
> ??2009-12-08
> ___Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

  P.Blaha
--
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.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] [Wien2k] Fermi Energy in case.in1 file

[Ghosh SUDDHASATTWA]

My current system is having a space group no 194 
[SuddhasattwaGhosh] 
The SCF cycle converges for 12000 k-points with APW+lo with rkmax 8.00, 8,5,
9.00, 9.5 and 10.0 
The Fermi energy in the .scf2 file changes from 0.67 to 0.70 in case of
rkmax of 10.00 (Emax is 2.5) 
I guess rkmax is quite good as well as the number of k-points. 
Can anybody suggest if still I have to increase rkmax to improve the
accuracy 

Suddhasattwa Ghosh 

[Wien] Calculation for thin films

[pascal boulet]

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