[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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