[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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