[Wien] problems in optical calculations with SO

[Guang-Yu Guo]

Dear Prof. Blaha,

Sorry to disturb you. I recently reported the problem in
calculating the optical properties using WIEN2k_05.
The problem remains. Could you kindly take a look at it?
I believe that the problem is with new "joint" code.
I have tried both IBM P690 machine and also PC Redhat
Linux with PGI compiler. I got either segmentation violation
or cannot allocate ... error message, indicating some arrays
size becomes too large. I took a look at joint.f and param.inc
but found no clues.

The command I used is "x joint -so -up". I had no problem if I ran
the same calculation using WIEN2k_02 or previous versions.
The input is
------------------------ bccfe.injoint -----------------------------
   1   50                    : LOWER AND UPPER BANDINDEX
  0.0000    0.00200   4.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd  / cm-1
    4                        : SWITCH
    3                        : 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
-----------------------------------------------------------------------------
the upjoint.def file is
------------------------  
upjoint.def -------------------------------------------
3,'/work5/gyguo/bccfe.symmatup' ,  'OLD','FORMATTED',  0
4,'bccfe.weightup' ,  'OLD','FORMATTED',  0
5,'bccfe.injoint'   ,  'OLD','FORMATTED',  0
6,'bccfe.outputjointup',  'UNKNOWN','FORMATTED',  0
7,'bccfe.jointup'  ,  'UNKNOWN','FORMATTED',  0
8,'bccfe.sigma_intraup'  ,  'UNKNOWN','FORMATTED',  0
9, '/work5/gyguo/bccfe.mat_diagup' ,  'UNKNOWN',    'FORMATTED',  0
11,'bccfe.intraup'  ,  'UNKNOWN','FORMATTED',  0
14,'bccfe.kgen'   ,  'OLD','FORMATTED',  0
20,'bccfe.struct' ,  'OLD',    'FORMATTED',  0
-----------------------------------------------------------------------------

I notice that in WIEN2k_02 or previous versions, the optical matrix elements 
are
in "case.outmatup" while now in WIEN2k_05, one has "case.symmatup" and
"case.mat_diagup". I guess that "case.symmatup" is the same as "outmatup" 
before,
am I right?
Many thanks in advance.

Best regards,

Guang-Yu Guo
Department of Physics
National Taiwan University
1 Sec. 4 Roosevelt Road
Taipei, Taiwan 106, R.O.C.
Tel. +886-2-33665180
Fax + 886-2-23639984
E-mail: gyguo at phys.ntu.edu.tw

----- Original Message ----- 
From: "Guang-Yu Guo" <gyguo at phys.ntu.edu.tw>
To: <wien at zeus.theochem.tuwien.ac.at>
Cc: "Guang-Yu Guo" <gyguo at phys.ntu.edu.tw>
Sent: Friday, March 18, 2005 5:15 PM
Subject: Re: [Wien] problems in optical calculations with SO


>
> Dear Prof. Blaha and WIEN2k users,
>
> I am trying to calculate the optical properties of FM bcc Fe
> with SO coupling included in parallel with WIEN2k_5.1 (version 30/1/2005).
> I have the following problems:
> 1) When I ran "x joint -so -up", I found 'bccfe.jointup' is empty.
>
> Has anyone used WIEN2k_5.1 to calculate the optical properties?
> Can anyone help to resolve the problem?
>
> Also before this, I encountered two following problems which I resolved
> myself:
> 2) When I ran 'x optic -so -up -p', I got the error message of
> command "opticc" not found. I had to copy opticc from WIENROOT
> directory to the directory where I ran the optical calculations.
>
> 3) Then, I got more error messages:
> bccfe.mommat_1up not found
> bccfe.mat_diag_1up not found
> bccfe.symmat_1up not found.
> After I modified the "opticpara_lapw" as follows, the problem went away.
> 253,255c253,255
>     cat ${scratch}$case.symmat_$i$updn    >>  ${scratch}$case.symmat$updn
>     cat ${scratch}$case.mommat_$i$updn    >>  ${scratch}$case.mommat$updn
>     cat ${scratch}$case.mat_diag_$i$updn  >> 
> ${scratch}$case.mat_diag$updn
> ---
>>     cat ${scratch}$case.symmat_$i    >>  ${scratch}$case.symmat
>>     cat ${scratch}$case.mommat_$i    >>  ${scratch}$case.mommat
>>     cat ${scratch}$case.mat_diag_$i  >>  ${scratch}$case.mat_diag
> 257,259c257,259
>     tail +2  ${scratch}$case.symmat_$i$updn   >> 
> ${scratch}$case.symmat$updn
>     tail +2  ${scratch}$case.mommat_$i$updn   >> 
> ${scratch}$case.mommat$updn
>     tail +2  ${scratch}$case.mat_diag_$i$updn >> 
> ${scratch}$case.mat_diag$updn
> ---
>>     tail +2  ${scratch}$case.symmat_$i   >>  ${scratch}$case.symmat
>>     tail +2  ${scratch}$case.mommat_$i   >>  ${scratch}$case.mommat
>>     tail +2  ${scratch}$case.mat_diag_$i >>  ${scratch}$case.mat_diag
> 261,263c261,263
>     rm ${scratch}$case.symmat_$i$updn
>     rm ${scratch}$case.mommat_$i$updn
>     rm ${scratch}$case.mat_diag_$i$updn
> ---
>>     rm ${scratch}$case.symmat_$i
>>     rm ${scratch}$case.mommat_$i
>>     rm ${scratch}$case.mat_diag_$i
>
> Many thanks in advance.
> Best regards,
>
> Guang-Yu Guo
> National Taiwan University
>
>
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