[Wien] FSGEN
Christian.Koitzsch at gmx.ch
Christian.Koitzsch at gmx.ch
Fri Aug 15 10:03:25 CEST 2003
Hi,
I think you are right it has to do with the w2web interface, where they
(Joachim Luitz) have hidden somehow which klist is going to be used (lapw1
-band).
Best Regards
Christian
> Dear Dr. Koitzsch,
>
> I did tried using unit 5 in TiC.in1 in the band calculation (on w2web) but
> the following error message appears (I remember that unit 5 must be used
> in
> the band calculation for WIEN97):
>
> K-Vectors must be read from unit 4
> for parallel execution!
> Change setting in TiC.in1!
>
> The same error message appears when I execute lapw1 through "single
> program" on w2web if unit 5 is used in case.in1.
>
> I just tested using unit 5 in TiC.in1 and execute lapw1 using commadline x
> lapw1 instead of w2web, it works.
>
> Why must unit 4 in case.in1 be used for the execution of lapw1 on w2web
> but
> not for the execution using commandline?
>
> Best regards!
>
> Shen Li Qiu
>
>
> At 05:35 PM 8/14/2003 +0200, you wrote:
> >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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> >>
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