[Wien] 2D Fermi surface plot

Wed Aug 10 14:14:53 CEST 2011

 > fsgen_lapw 11 146 save_filename>Message

A compound may not have ONE Fermi surface sheet, but the FS may consist of several
sheets, i.e. several bands can cross EF.
The script will plot them separately, i.e. it makes FS plots for "each band".

Of course, most of the 136 bands in your case (counted from 11 to 146) do NOT
go through EF, thus have no FS, and you see an "empty plot".

However, if your compound is metallic, some bands will cross EF and you should see
something.

Usually you check by some other tools (either the xcrysden-fs option, or from
case.output2 which bands cross EF and then execute something like:

fsgen_lapw 61 64 save_filename

which would produce 4 plots only. If you know a little bit of postscript, it
is also very simple to concatenate these files (even drawing each sheet in a
different color).

 >
 > We obtain following WARNNING (I think it is not a big problem, right?)
 >
 > PGPLOT /xw: cannot connect to X server []!
 > PGPLOT /xw: cannot connect to X server []
 > /opt/maven/bin/gv: Pe rmission denied.
 > PGPLOT /xw: cannot connect to X server []
 > PGPLOT /xw: cannot connect to X server []
 > /opt/maven/bin/gv: Permission denied.
 >
 >
 > I obtain a lot of save_filename_xx.plot.ps, and they do have finite size, but actually is empty.
 > (Attached please find save_filename_100.plot.ps as a example).
 >
 > The output in the screen of "fsgen_lapw 11 146 save_filename" is also attached as a file of MMM, so that you may find some clue.
 >
 > I has two questions: (1) Why fsgen_lapw create so much plot.ps-file. What we need is only a plane, which cut
 > the Fermi-surface. (2) Why all of the plot.ps is empty?

Am 10.08.2011 12:19, schrieb Lo_wan_2005XW:
> Sorry to bother. Since I worry my previous e-mail is too big, I send it once again without the big attached file. Thanks
>
> Dear Wien2K users
>
> I am trying to plot a 2D Fermi surface using WIEN2k. Exactlly following the userguide, I do the following steps.
>
> 1) After normal self-consistent calculation, I perform a calculation with a very dense k-mesh (14-14-9 mesh)
>
> 2) The structure is hexagonal (176 P63/m), thus I run "hex_fs_mesh" and select "1" (i.e. plane Gamma-M-K) and "36" (i.e. mesh divisions is 36). Then copy the obtained fort.2 to
> case.klist. Now the head of case.klist becomes:
>
> 1 0 0 0 72 1.00-7.00 1.50 19 13
> 2 2 0 0 72 1.00
> ! 3 4 0 0 72 1.00
> 4 6 0 0 72 1.00
> 5 8 0 0 72 1.00
> 6 10 0 0 72 1.00
> 7 12 0 0 72 1.00
> .................
>
> 3) re-run lapw1
>
> 4) Edit case.insp (insert the correct fermi-energy into this file), then Run spaghetti
>
> 5) According to case.klis, I set NX=19, NY=13, x-len=0.33820 y-len=0.19526, NXinter=27, NYinter=23
> Here the number of NX, NY is from the last two numbers in the first line of case.klist
> and x-len and y-len is also fr! om case.spaghetti_ene
>
> Now the file of case.spaghetti_ene is :*
> 19 13 0.33820 0.19526 27 23 0 0
> bandindex: 1
> 0.00000 0.00000 0.00000 0.00000 -72.10412
> 0.01879 0.00000 0.00000 0.01879 -72.10406
> 0.03758 0.00000 0.00000 0.03758 -72.10383
>
> ....................................................
>
> 6) Run spagh2rho < case.spaghetti_ene . This creates a lot of fort.xxx files (fort.11 to fort.143). And all of these files have the same size.
>
> Everything is OK now, for example, one of the fort-file (fort.88) look like
>
> 27 23 0.3382000 0.1952600
> 0.28384299E+01 0.28357742E+01 0.28284974E+01 0.28173282E+01 0.28030274E+01
> ! 0.27862906E+01 0.27676332E+01 0.27475715E+01 0.27250855E+01 0.27043440E+01
> 0.26934543E+01 0.26906900E+01 0.26953475E+01 0.27028356E+01 0.27094083E+01
> 0.27165387E+01 0.27242911E+01 0.27323396E+01 0.27405365E+01 0.27487814E+01
> 0.27570341E+01 0.26705773E+01 0.27735000E+01 0.28324599E+01 0.28304884E+01
> 0.28238106E+01 0.28130751E+01 0.27989445E+01 0.27820520E+01 0.27623985E+01
> 0.27415857E+01 0.27228272E+01 0.27086484E+01 0.27039974E+01 0.27039564E+01
> 0.27009890E+01 0.27011461E+01 0.27078373E+01 0.27157366E+01 0.27227099E+01
> 0.27302115E+01 0.27384682E+01 0.27477772E+01 0.27574673E+01 0.26718373E+01
> 0.27740984E+01 0.28180203E+01 0.28161099E+01 0.28099113E+01 0.28000078E+01
> ! 0.27869704E+01 0.27713993E+01 0.27529571E+01 0.27342 825E+01 0.27232535E+01
> 0.27188778E+01 0.27178407E+01 0.27171113E+01 0.27106073E+01 0.27069037E+01
> 0.27116470E+01 0.27193069E+01 0.27276661E+01 0.27362208E+01 0.27442179E+01
> 0.27505317E+01 0.27561846E+01 0.26681831E+01 0.27721815E+01 0.27966521E+01
> 0.27947230E+01 0.27890646E+01 0.27802014E+01 0.27684641E+01 0.27545807E+01
> 0.27397470E+01 0.27269998E+01 0.27251992E+01 0.27297199E+01 0.27288742E+01
> 0.27246058E+01 0.27176082E+01 0.27133548E+01 0.27163100E+01 0.27233193E+01
> 0.27329082E+01 0.27426202E+01 0.27508035E+01 0.27549126E+01 0.27573538E+01
> 0.26673765E+01 0.27727628E+01 0.27698836E+01 0.27684000E+01 0.27635319E+01
> 0.27557292E+01 0.27447767E+01 0.27318234E+01 0.27231939E+01&! nbsp; 0.27210865E+01
> 0.27275155E+01 0.27358675E+01 0.27309666E+01 0.27208433E+01 0.27153447E+01
> 0.27137032E+01 0.27172809E+01 0.27238338E+01 0.27321579E+01 0.27416270E+01
> 0.27512083E+01 0.27587922E+01 0.27651892E+01 0.26772532E+01 0.27809098E+01
> 0.27410235E+01 0.27402260E+01 0.27349644E+01 0.27270114E+01 0.27177851E+01
> 0.27094324E+01 0.27082798E+01 0.27143118E+01 0.27218111E+01 0.27269926E+01
> 0.27226157E+01 0.27152364E+01 0.27140732E+01 0.27142577E+01 0.27136838E+01
>
> ........
>
> 7) According to the userguide, we also install pgplot and plotgenc.
> Finally, we perform the following command.
>
> fsgen_lapw 11 146 save_filename>Message
>
> We obtain following WARNNING (I think it is not a big problem, right?)
>
> PGPLOT /xw: cannot connect to X server []!
> PGPLOT /xw: cannot connect to X server []
> /opt/maven/bin/gv: Pe rmission denied.
> PGPLOT /xw: cannot connect to X server []
> PGPLOT /xw: cannot connect to X server []
> /opt/maven/bin/gv: Permission denied.
>
>
> I obtain a lot of save_filename_xx.plot.ps, and they do have finite size, but actually is empty.
> (Attached please find save_filename_100.plot.ps as a example).
>
> The output in the screen of "fsgen_lapw 11 146 save_filename" is also attached as a file of MMM, so that you may find some clue.
>
> I has two questions: (1) Why fsgen_lapw create so much plot.ps-file. What we need is only a plane, which cut
> the Fermi-surface. (2) Why all of the plot.ps is empty?
>
> Thanks
>
> Xiangang Wan
> *
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>
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>
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-- 

                                       P.Blaha
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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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