[xcrysden] Problem in Ploting Fermi-Surface

[潘登]

Dear All,

       I was going to plot Fermi-Surface of TiC with SCF done by Wien2k. I
had clicked every button in the pop up window. When I in the last step the
"Render Fermi Surface" button, I clicked and got the message "ERROR:Please
generate the k-mesh first".
      The  meassage in command line is:
 TCL_LIBRARY=/home/XCrySDen-1.5.21-bin-semishared/external/lib/tcl8.5
XCRYSDEN_TOPDIR=/home/XCrySDen-1.5.21-bin-semishared
XCRYSDEN_SCRATCH=/home/xcrys_tmp

Running on platform : unix
   Operating system : Linux
Package ImageMagick's convert: /usr/bin/convert
Package ImageMagick's import: /usr/bin/import
Package Ppmtompeg: /usr/bin/ppmtompeg
Package Xwd: /usr/bin/xwd
Executing: /home/XCrySDen-1.5.21-bin-semishared/bin/ftnunit
exec /home/XCrySDen-1.5.21-bin-semishared/bin/gengeom  1 1 21 1 1 1 1
/home/pan/xcrys_tmp/xc_6569/xc_struc.6569
/home/xcrys_tmp/xc_6569/xc_str2xcr.6569
Executing: /home/XCrySDen-1.5.21-bin-semishared/bin/gengeom 1 1 21 1 1 1 1
/home/xcrys_tmp/xc_6569/xc_struc.6569
/home/pan/xcrys_tmp/xc_6569/xc_str2xcr.6569
reading PRIMCOORD
reading CONVCOORD
Number of Atoms:  9
Number of Frames: 12
natoms: 9 , ndel: 0
Filtered number of atoms: 9
Estimated number of bonds = 12
KGEN INPUT: 500
0

wien: output-file=/home/data/Wien2k/test/TiC/TiC.output1
wien: output-file=/home/data/Wien2k/test/TiC/TiC.output2
DEBUG -- args: /home/data/Wien2k/test/TiC/TiC.outputkgen

Please tell me what is wrong here.My xcrysden version is 1.5.21.

Have a nice day!


Pan Deng
Nanjing University
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