[Wien] FSGEN
Shen Li Qiu
qiu at fau.edu
Thu Aug 14 20:10:05 CEST 2003
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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