[Wien] about the optical properties calculationat

[Yushan Wang]

at the beginning of the SCF, there is such sentence"UX:csh: SV=0: hup -
Command not found", but the scf goes on, does it affect the final result?
yushan


On Tue, 12 Aug 2003, Yushan Wang wrote:

> 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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