[xcrysden] Problem in Ploting Fermi-Surface

[Peter Blaha]

Your WIEN2k and xcrysden versions are not compatible in kgen. (Either you
use an old WIEN2k and new xcrysden or vice versa).

Run  x kgen at the command line (or from w2web)  and NOT in xcrysden (Fermi surface).

潘登 schrieb:
> 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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-- 

                                       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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