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

[Dong Su]

Dear All:

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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