[Wien] Questions regarding xspec and optic

[Peter Blaha]

i) when a parallel calculation has a problem, try it without 
parallelization.
In several mails on this list it was documented, that there were 
problems with opticpara. Maybe your version has not been corrected.

ii) I'm not sure if XMCD works in parallel. As I said, try it non-parallel.


> With 2 nodes. Although the case.vectorsoup_xx files were written, why
> case.vectorsoup file is empty? I can only get the file without using -p
> tag and 1 node. Why?
Because it is a parallel calculation.

>
>   2). Then I changed case.in2c and ran "runsp_lapw -so -c -s lapw1 -e
> lcore -p". Edited case.inop like below: (N.B. the crystal has only 2
> symmetries, Identity and reflection along z, with s.grp - P1)
> ------------------------------------------case.inop---------------------------------------------------------
> 343   1       number of k-points, first k-point
> -5.0 4.0 120  Emin, Emax for matrix elements, NBvalMAX
> XMCD   1    K
> 6             number of choices (columns in *outmat): 2: hex or tetrag. case
> 1             Re xx
> 2             Re yy
> 3             Re zz
> 7             Im xy
> 8             Im xz
> 9             Im yz
> ON    1       ON/OFF   writes MME to unit 4
> 1
> ---------------------------------------------------------------------------------------------------------------
>
> 2). The 'case.mat_diagup' was empty before optic calculation. After
> running "x opticc -up -so -p", 'case.symmatup', 'case.symmat2up' were
> empty. Only 'case.symmat1up' was written. Why? This is the reason why X
> Joint in the later step giving error.
>
> the input of joint looks like:
> --------------------------------------case.injoint--------------------------------------------------------
> 1  234  234               : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
> 0.0000    0.00100   1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV                           : output units  eV / ryd  / cm-1
>       4                        : SWITCH
>       2                        : NUMBER OF COLUMNS
>       0.1  0.1  0.3        : BROADENING (FOR DRUDE MODEL - switch 6,7 -
> ONLY)
>
> SWITCH:
>
>     0...JOINTDOS FOR EACH BAND COMBINATION
>     1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
>     2...DOS FOR EACH BAND
>     3...DOS AS SUM OVER ALL BANDS
>     4...Im(EPSILON)
>     5...Im(EPSILON) for each band combination
>     6...INTRABAND contributions
>     7...INTRABAND contributions including band analysis
> --------------------------------------------------------------------------------------------------------------------
>
> So my question is where did I made mistake or skipped some essential
> step(s). Thank you very much in advance.
>
> With Regards,
> Prasenjit Roy
> Radboud University
> Nijmegen
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671