[Wien] FSGEN

Christian.Koitzsch at gmx.ch Christian.Koitzsch at gmx.ch
Thu Aug 14 17:35:55 CEST 2003


Don't you have to use unit5 in your TiC.in1?

Best Regards

Christian Koitzsch


> Dear Dr. Blaha,
>  The following are the steps for the FSGEN calculation on TiC in the (001)
> plane. Please let me know which step causes that the TiC.spaghetti_ene
> does
> not correspond to the klist in fort.2 or TiC.in1.
>  
>  (1) fcc_fs_mesh creates fort.2 which is the same as yours but with 40
> points.
>  (2) Insert fort.2 into TiC.in1:
>  WFFIL        (WFPRI, SUPWF)
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30      0.000 CONT 1
>  0   -4.35      0.005 STOP 1
>  1   -2.58      0.010 CONT 1
>  1    0.30      0.000 CONT 1
>  2    0.30      0.010 CONT 1
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -0.78      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -7.0       2.0      emin/emax window
>          1    0    0    0   40 1.00-7.00 1.50       21  14
>          2    1    0    0   40 1.00
>          3    2    0    0   40 1.00
>          4    3    0    0   40 1.00
>          5    4    0    0   40 1.00
>          6    5    0    0   40 1.00
>          7    6    0    0   40 1.00
>          8    7    0    0   40 1.00
>          9    8    0    0   40 1.00
>         10    9    0    0   40 1.00
>         11   10    0    0   40 1.00
>         12   11    0    0   40 1.00
>         13   12    0    0   40 1.00
>         14   13    0    0   40 1.00
>         15   14    0    0   40 1.00
>         16   15    0    0   40 1.00
>         17   16    0    0   40 1.00
>         18   17    0    0   40 1.00
>         19   18    0    0   40 1.00
>         20   19    0    0   40 1.00
> 	  .
> 	  .
> 	  .
> (3) x lapw1, it produces TiC.output1, TiC.vector, TiC.energy, TiC.vns,
> TiC.scf1, and TiC.nsh. But it doesn't produces TiC.klist. 
> (4) The TiC.insp is the same as used for band calculation (I didn't insert
> the band numbers which cross EF -- see (6)):
> ### Figure configuration
>  5.0   3.0                         # paper offset of plot
> 11.0  20.0                         # xsize,ysize [cm]
>  1.0   4                           # major ticks, minor ticks
>  1.0   1                           # character height, font switch
>  1.1   1    4                      # line width, line switch, color switch
> ### Data configuration            
> -14.0  8.0  2                      # energy range, energy switch (1:Ry,
> 2:eV)
> 1      0.65781                      # Fermi switch,  Fermi-level (in Ry
> units)
> 1   999                            # number of bands for heavier plotting
> 1,1
> 0      1    0.2                    # jatom, jtype, size  of heavier
> plotting   
> 
> (5) x spaghetti, it produces TiC.spaghetti_ene, TiC.outputsp,
> TiC.spaghetti_ps. 
> The TiC.spaghetti_ene file is the same as shown in my email of 8/13/03
> (for
> bandindex 1).
>  You said that "This does NOT correspond to what you included in spagh_ene
> in your mails. I guess you still used the scf kmesh ??" 
> Please let me know which step described above causes this proble. What
> should the correct TiC.spaghetti_ene look like?
> 
> (6) The TiC.spaghetti_ene file from the band calculations shows that the
> bands 6, 7, 8 and 9 cross EF. Should these band numbers enter the line "#
> number of bands for heavier plotting" in TiC.insp or elsewhere?
> 
> Thanks in advance.
> 
> Regards!
> 
> Shen Li Qiu
> 
> 
> 
> At 09:09 AM 8/14/2003 +0200, you wrote:
> >>  I still have some questions about FSGEN. Take TiC as an example. I
> choose
> >> the plane Gamma-X-XP-K-Gamma and 40 points in both kx and ky
> directions.
> >
> >This is the (001) plane and thus the corner of that plane are
> >Gamma (0,0,0), X (1,0,0), X'(0,1,0) and K (1,1,0)
> >
> >Thus the "lenght of the sides of this square is simply 2pi/a.
> >
> >The k-mesh generated in fort.2 covers only one triangle of that square
> >(thus you need flip and/or inverse!!!) and looks (for 6 points only):
> >         1    0    0    0    6 1.00-7.00 1.50        4   3
> >         2    1    0    0    6 1.00
> >         3    2    0    0    6 1.00
> >         4    3    0    0    6 1.00
> >         5    4    0    0    6 1.00
> >         6    5    0    0    6 1.00
> >         7    6    0    0    6 1.00
> >         8    1    1    0    6 1.00
> >         9    2    1    0    6 1.00
> >        10    3    1    0    6 1.00
> >        11    4    1    0    6 1.00
> >        12    5    1    0    6 1.00
> >        13    6    1    0    6 1.00
> >        14    2    2    0    6 1.00
> >        15    3    2    0    6 1.00
> >        16    4    2    0    6 1.00
> >        17    5    2    0    6 1.00
> >        18    6    2    0    6 1.00
> >        19    3    3    0    6 1.00
> >        20    4    3    0    6 1.00
> >        21    5    3    0    6 1.00
> >        22    6    3    0    6 1.00
> >        23    4    4    0    6 1.00
> >        24    5    4    0    6 1.00
> >        25    6    4    0    6 1.00
> >        26    5    5    0    6 1.00
> >        27    6    5    0    6 1.00
> >        28    6    6    0    6 1.00
> >
> >This does NOT correspond to what you included in spagh_ene in your mails.
> >I guess you still used the scf kmesh ??
> >
> >> (1) UG says (page 128) "Run spaghetti with input-options such that it
> >> prints the bands which intersect EF to case.spaghetti.ene (line 6, see
> >> section.8.3). I followed the instruction in sec. 8.3 and 7.5 but it
> doesn't
> >> make any chnage in case.spaghetti.ene. What input-options should be
> used?
> >
> >At the bottom there is a line saying we put bands x-y to *_ene file.
> >It is your task to find out which bands cross EF and put it into
> >case.insp.
> >For TiC it is definitely not band 1-5 (These are the Ti 3s,3p and C 2s
> >bands), but then it might get interesting. Just check your bandstructure
> >picture.
> >
> >Regards
> >
> >                                      P.Blaha
>
>--------------------------------------------------------------------------
> >Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> >Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> >Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
>
>--------------------------------------------------------------------------
> >
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> >Wien at zeus.theochem.tuwien.ac.at
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> >
> 
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