[Wien] FSGEN
Shen Li Qiu
qiu at fau.edu
Thu Aug 14 23:14:52 CEST 2003
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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