[Wien] How to specify intraband contributions in case.injoint, case.inkram

[Jian-Xin Zhu]

Per my previous message ----
Why is case.intra always empty after I run x joint with SWITCH=6?

Thanks,

Jianxin

Dear Jailton, Prof. Blaha and other wien2k users,

I saw Jailton's answer to the question raised by Amy Lazicki about how  
to run x kram.
I encountered the similar difficulty even if I put in two plasma  
frequencies in the case.inkram.
As follows are my input files. I am using wien2k.08.3.
There are no errors appearing in running x optic and x joint.

The error appearing in the stage of x kram is attached immediately  
below.
It occurs when I chose 1 for the option in the 3rd line (add intraband  
contributions). It complains with syntax error in case.inkram.
I couldn't figured out the reason.  [If I chose 0 for this option, x  
kram runs ok.] Please note I have already run x joint
with SWITCH=6 to get the plasma frequency and then
run again x joint with SWITCH=4.

Your help is appreciated.

Jianxin


############################################################################################################
1/ case.inop

99999 1       number of k-points, first k-point
-5.0 2.2      Emin, Emax for matrix elements
2             number of choices (columns in *outmat) - 0: MME into  
case.mme
1             Re xx
3             Re zz
OFF           ON/OFF   writes MME to unit 4

2/ case.injoint

     1  9999 9999              : LOWER,UPPER and (optional) UPPER-VAL  
BANDINDEX
    0.0000    0.00100   2.0000 : 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)

3/ case.inkram

   0.1    Gamma: broadening of interband spectrum
   0.0    energy shift (scissors operator)
   1      add intraband contributions? yes/no: 1/0
  4.2449 4.6764   plasma frequencies  (from joint, opt 6)
   0.20   Gammas for Drude terms




  xx
  zz
   Energy units:  [eV]
   Lorentzian broadening with gamma:   0.100000000000000       [eV]
         2001  data points
   ENERGY INCREMENT:   1.361000000000000E-002
Message Catalog System: corrupt file.Message Catalog System: corrupt  
file.forrtl: severe (59): list-directed I/O syntax error, unit 5,  
file /Users/jxzhu/PtHeavy/PtHeavy.inkram
Image              PC        Routine            Line        Source
kram               00069CD1  Unknown               Unknown  Unknown
kram               00069123  Unknown               Unknown  Unknown
kram               0003F15E  Unknown               Unknown  Unknown
kram               00015FA6  Unknown               Unknown  Unknown
kram               00015BA2  Unknown               Unknown  Unknown
kram               0002C439  Unknown               Unknown  Unknown
kram               0002AF4A  Unknown               Unknown  Unknown
kram               000077A0  Unknown               Unknown  Unknown
kram               00002042  Unknown               Unknown  Unknown
kram               00001FFC  Unknown               Unknown  Unknown
kram               00001F29  Unknown               Unknown  Unknown
Unknown            00000002  Unknown               Unknown  Unknown
0.003u 0.001s 0:00.00 0.0%	0+0k 0+1io 16pf+0w
error: command   /Users/jxzhu/wien2k.08.3/kram kram.def   failed









%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Dear Amy,

For crystals having cubic symmetry one only needs to calculate the
optical properties along one direction. So, I see no reason to
have two components in case.inop file. If you do so, you should have
2 plasma frequencies in the case.inkram file. This is the reason the  
program
crashes.

Best regards,
Jailton
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090910/77a9aa6f/attachment.htm>