[Wien] 2D Fermi surface plot

[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 from 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  0.27342825E+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  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: Permission 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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