[Wien] 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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