[Wien] about the optical properties calculation

[Carrier, Pierre]

Hello,

In your tio2.inop below, you write that you have 250 inequivalent k-points.
It is a bit strange to start with such a fine grid like this for a test
case. This means that when running "x kgen", you had to type at least ~3000
k-points! Is it really what you did? If not, the first number in <case>.inop
must be the number of INEQUIVALENT k-points (i.e., look at the end of your
tio2.klist file for the number of inequivalent k-points; you should not take
the number you typed).

Ciao!
Pierre
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Pierre Carrier
Computational Materials Science Group, mail stop 3213
National Renewable Energy Laboratory,
1617 Cole Boulevard, Golden CO 80401-3393

email: pcarrier at nrel.gov
http://www.nrel.gov/cms/pierre.html
tel: (303)384-6482
fax: (303)384-6430
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^



-----Original Message-----
From: Yushan Wang [mailto:wys at UDel.Edu]
Sent: Tuesday, August 12, 2003 3:49 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] about the optical properties calculation


Dear us

I am struggling for the calculation of optical properties. although I did
as what pro. Blaha told me to set ROL at zero, the final result was still
ridicuous. I am sorry to use you some seconds to check the following files
I applied to see whether they are reasonable. there are totally five file:
.tio2.struct/initso/injoint/inop/inkarm.

thatnks

yushan wang

On Tue, 12 Aug 2003, wang yushan wrote:

>
> tio2.struct
>
> tio2
>
> B   LATTICE,NONEQUIV.ATOMS:  2 141 I41/amd
>
> MODE OF CALC=RELA unit=ang
>
>   7.152616  7.152616 17.978862 90.000000 90.000000
> 90.000000
> ATOM  -1: X=0.50000000 Y=0.25000000 Z=0.12500000
>           MULT= 2          ISPLIT=-2
>       -1: X=0.00000000 Y=0.25000000 Z=0.37500000
> Ti1        NPT=  781  R0=0.00005000 RMT=    2.0000
> Z: 22.0
> LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
>                      0.7071068 0.7071068 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.50000000 Y=0.25000000 Z=0.91840000
>           MULT= 4          ISPLIT= 8
>       -2: X=0.00000000 Y=0.25000000 Z=0.16840000
>       -2: X=0.00000000 Y=0.25000000 Z=0.58160000
>       -2: X=0.50000000 Y=0.25000000 Z=0.33160000
> O 1        NPT=  781  R0=0.00010000 RMT=    1.6000
> Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   16      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        1
> -1 0 0 0.5000000
>  0-1 0 0.0000000
>  0 0 1 0.5000000
>        2
>  0-1 0 0.2500000
>  1 0 0 0.7500000
>  0 0 1 0.2500000
>        3
>  0 1 0 0.2500000
> -1 0 0 0.2500000
>  0 0 1 0.7500000
>        4
> -1 0 0 0.5000000
>  0 1 0 0.0000000
>  0 0-1 0.5000000
>        5
>  1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>        6
>  0 1 0 0.2500000
>  1 0 0 0.7500000
>  0 0-1 0.2500000
>        7
>  0-1 0 0.2500000
> -1 0 0 0.2500000
>  0 0-1 0.7500000
>        8
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>        9
>  1 0 0 0.5000000
>  0 1 0 0.0000000
>  0 0-1 0.5000000
>       10
>  0 1 0 0.7500000
> -1 0 0 0.2500000
>  0 0-1 0.7500000
>       11
>  0-1 0 0.7500000
>  1 0 0 0.7500000
>  0 0-1 0.2500000
>       12
>  1 0 0 0.5000000
>  0-1 0 0.0000000
>  0 0 1 0.5000000
>       13
> -1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>       14
>  0-1 0 0.7500000
> -1 0 0 0.2500000
>  0 0 1 0.7500000
>       15
>  0 1 0 0.7500000
>  1 0 0 0.7500000
>  0 0 1 0.2500000
>       16
>
>
> tio2.initso
>
> WFFIL
>  4  1  0                      llmax,ipr,kpot
>  -10.0000   1.50000           emin,emax (output energy
> window)
>    0.  0.  1.                 direction of
> magnetization (lattice vectors)
>
>
>
> tio2.inop
>
>
> 250 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
>
>
> Choices:
> 1......Re <;x>;<;x>;
> 2......Re <;y>;<;y>;
> 3......Re <;z>;<;z>;
> 4......Re <;x>;<;y>;
> 5......Re <;x>;<;z>;
> 6......Re <;y>;<;z>;
> 7......Im <;x>;<;y>;
> 8......Im <;x>;<;z>;
> 9......Im <;y>;<;z>;
>
>
>
> tio2.injoint
>
>    1   20                    : LOWER AND UPPER
> BANDINDEX
>    0.0000    0.00100   1.0000 : 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)
>
> SWITCH:
>
>    0...JOINTDOS FOR EACH BAND COMBINATION
>    1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
>    2...DOS FOR EACH BAND
>    3...DOS AS SUM OVER ALL BANDS
>    4...Im(EPSILON)
>    5...Im(EPSILON) for each band combination
>    6...INTRABAND contributions
>    7...INTRABAND contributions including band analysis
>
>
> tio2.inkram
>
>  0.1    Gamma: broadening of interband spectrum
>   0.0    energy shift (scissors operator)
>   0      add intraband contributions? yes/no: 1/0
>  12.60   plasma frequencies  (from joint, opt 6)
>   0.20   Gammas for Drude terms
>
>
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