Dear All,<br><br> 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".<br>
The meassage in command line is:<br> TCL_LIBRARY=/home/XCrySDen-1.5.21-bin-semishared/external/lib/tcl8.5<br>XCRYSDEN_TOPDIR=/home/XCrySDen-1.5.21-bin-semishared<br>XCRYSDEN_SCRATCH=/home/xcrys_tmp<br> <br>Running on platform : unix<br>
Operating system : Linux<br>Package ImageMagick's convert: /usr/bin/convert<br>Package ImageMagick's import: /usr/bin/import<br>Package Ppmtompeg: /usr/bin/ppmtompeg<br>Package Xwd: /usr/bin/xwd<br>Executing: /home/XCrySDen-1.5.21-bin-semishared/bin/ftnunit<br>
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<br>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<br>
reading PRIMCOORD<br>reading CONVCOORD<br>Number of Atoms: 9<br>Number of Frames: 12<br>natoms: 9 , ndel: 0<br>Filtered number of atoms: 9<br>Estimated number of bonds = 12<br>KGEN INPUT: 500<br>0<br> <br>wien: output-file=/home/data/Wien2k/test/TiC/TiC.output1<br>
wien: output-file=/home/data/Wien2k/test/TiC/TiC.output2<br>DEBUG -- args: /home/data/Wien2k/test/TiC/TiC.outputkgen <br><br>Please tell me what is wrong here.My xcrysden version is 1.5.21.<br><br>Have a nice day!<br><br>
<br>Pan Deng<br>Nanjing University<br><br>