[Wien] Optical calculation on the case without spin-orbit -2

[Peter Blaha]

You said, you edit case.in2c !!!!  This means, you have a complex case 
(without inversion) !!??

Then you must execute
x lapw2 -qtl -p -c
x optic -p -c

Furthermore, if in one program an error occurs while reading a file 
(case.joint in your case), check this file in an editor. Do you see 
meaningfull numbers in it ?????
If not, the problem is already in the programs before (the one which 
produced case.joint).
Eventually, this is because mixing complex and non-complex commands.

If you are not so familiar with WIEN2k, the w2web-userinterface helps to 
avoid these problems, as these switches are set automatically (provided 
you have done a proper initialization using w2web too).

> After I sent out the a question about Optical calculation(see 
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-July/011200.html ), 
> I have read the following link: 
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-February/010503.html
> I follow the procedure as follows:
> / 1) run_lapw
> //  2) x kgen (with 100000 k points)/
> /  3) edit case.in2c, changing TOT to FERMI and writing 101.0 instead of
> //0.000 in TETRA
> //   4) run_lapw -p/
> /  5) x lapw2 -qtl -p
> //   6) edit case.inop: /
> /_______________________________________/
> /2456 1       number of k-points, first k-point
> -9.0 4.0      Emin, Emax for matrix elements
> 2             number of choices (columns in *outmat) - 0: MME into case.mme
> 1             Re xx
> 3             Re zz
> ON           ON/OFF   writes MME to unit 4/
> /_______________________________________/
> /  7) X OPTIC -P/
> /  /
> /8) edit case.injoint/
> /_______________________________________/
>  1  2456 2456              : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
>    -9.0000    0.0100   4.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV                            : output units  eV / ryd  / cm-1
>      4                        : SWITCH 
>      2                        : NUMBER OF COLUMNS
>    0.1  0.1  0.1              : BROADENING (FOR DRUDE MODEL - switch 6,7 -
> ONLY)
> /_______________________________________/
> // 
> /9) x joint/
> /10)edit case.inkram/
> /_______________________________________/
> /  0.05    Gamma: broadening of interband spectrum
>   0.4    energy shift (scissors operator)
>   1      add intraband contributions? yes/no: 1/0
>  11.02   plasma frequencies  (from joint, opt 6)
>   0.20   Gammas for Drude terms /
> /_______________________________________/
> /11) x kram/
> /then I got following error message:/
> /_______________________________________/
> xx
> zz
>   Energy units:  [eV]
>   Lorentzian broadening with gamma:   5.000000000000000E-002  [eV]
> forrtl: severe (64): input conversion error, unit 10, file 
> /home/dongsu/calculation/MgO1/MgO1.joint
> Image              PC                Routine            Line        
> Source            
> kram               000000000044AB7A  Unknown               Unknown  Unknown
> kram               000000000044905E  Unknown               Unknown  Unknown
> kram               000000000042DCAC  Unknown               Unknown  Unknown
> kram               00000000004090BA  Unknown               Unknown  Unknown
> kram               0000000000408D1B  Unknown               Unknown  Unknown
> kram               00000000004179D7  Unknown               Unknown  Unknown
> kram               0000000000403364  Unknown               Unknown  Unknown
> kram               000000000040266A  Unknown               Unknown  Unknown
> libc.so.6          0000003E8401C3FB  Unknown               Unknown  Unknown
> kram               00000000004025AA  Unknown               Unknown  Unknown
> 0.001u 0.002s 0:01.94 0.0% 0+0k 0+0io 1pf+0w
> error: command   /home/dongsu/wien2k.08/kram kram.def   failed
> 
> _______________________________________________________
>  
>  
> Could any one tell me what is the mistake I had?
>  
>  
> And I still looking forward to hear the answer my last e-mail: optical 
> calculation on the case without 
> spin-orbit(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-July/011200.html)
>  
> Thanks a lot!!
>  
> Dong
>  
>  
> Dong Su
> Center for Functional Nanomaterials
> Brookhaven National Laboratory
> Building 735
> Upton, New York 11973
> dsu at bnl.gov
> 
> 
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> 
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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
-----------------------------------------