[Wien] Questions regarding xspec and optic

[Gavin Abo]

 >> Only 'case.symmat1up' was written. Why?

Might be because you have "K" in case.inop, and the Wien2k user guide 
says "For K, L1, and M1 edges, *only* case.symmat1up is written...".

 >> ...why X Joint in the later step giving error.

Might be due to the problem in the joint section of x_lapw in Wien2k 11.1:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html

On 2/17/2013 11:50 AM, Peter Blaha wrote:
> 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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>> Wien at zeus.theochem.tuwien.ac.at
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>>
>

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