[Wien] How to calculate the optical properties including the intraband contributions?

[谭 歆]

Hello all!

I'm trying to include the intraband contributions in the calculation of 
optical properties of TiC. This is the sequence I followed:

1) run_lapw


2) x kgen (with 10000 k points)

3) edit case.in2, changing TOT to FERMI.

4) run_lapw  -s lapw1 -e lcore

5) Modify case.inop:
-------------------------case.inop-----------------------
1200 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
---------------------------------------------------------

6) x optic

7) Modify case.injoint
-----------------------case.injoint----------------------------------
    1  999                    : LOWER AND UPPER BANDINDEX
  0.0000    0.00100   2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd 
eV                            : output units  eV / ryd  / cm-1
     6                        : SWITCH  
     2                        : NUMBER OF COLUMNS
   0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7 - 
ONLY)
---------------------------------------------------------------------

8) x joint


9) Modify case.inkram

-----------------------case.inkram----------------------------------

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

---------------------------------------------------------------------


10) x kram


It crashes immediately, and this is what I got:

forrtl: severe (64): input conversion error, unit 10, file 
/home/tanxin/example/TiC/TiC-Optic/TiC/TiC.joint
Image              PC        Routine            Line        Source
kram               0809A848  Unknown               Unknown  Unknown
kram               0809A340  Unknown               Unknown  Unknown
kram               08072317  Unknown               Unknown  Unknown
kram               0804DA58  Unknown               Unknown  Unknown
kram               0804DF60  Unknown               Unknown  Unknown
kram               0805E56C  Unknown               Unknown  Unknown
kram               0804875B  Unknown               Unknown  Unknown
kram               08048268  Unknown               Unknown  Unknown
kram               080A0E88  Unknown               Unknown  Unknown
kram               08048121  Unknown               Unknown  Unknown
0.001u 0.001s 0:00.29 0.0%      0+0k 0+0io 92pf+0w


So I see nothing wrong there.

I would really be very grateful with any suggestions. Thank you!

Phoebe

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