[Wien] question about TiC Fermi Energy

[Jorissen Kevin]

Hi,
 
apparently, you are doing volume optimization?
In this case, wien starts from your initial structure (as you input in StructGen of w2web), and generates a few similar structures with different volume  (vol__x means the volume has been changed by x %).  All these structures are calculated, so you can compare their total energies and, eg., find the ground state volume.  Of course, every structure may have a different Fermi energy.
 
This way, you end up with a directory with lots and lots of files.
 
Why don't you check your installation on something simpler :
just one structure, the normal TiC, and look at the converged properties (eg. Fermi energy, DOS, total energy) of that one calculation.  Compare the different machines that way.
Start from a clean session in a clean directory.
 
If you see significant differences, try compiling your codes without compiler optimization.  If you still see significant differences, we'll take it from there.
 
 
Good luck,
 
Kevin.
 
 
Kevin Jorissen
 
 
new contact address !!
 
Kevin Jorissen
University of Washington
Dept. of Physics
Box 351560
Seattle, WA-98195-1560
U.S.A.
 
phone  +1 206 543 3904
fax      +1 206 685 0635
 
e-mail kevin.jorissen at ua.ac.be
web page http://fraangelico.phys.washington.edu/~jorissen
 

________________________________

Van: wien-bounces at zeus.theochem.tuwien.ac.at namens kongshi
Verzonden: vr 7-10-2005 19:38
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] question about TiC Fermi Energy



Dear users:

     I have some questions about the example TiC. There are several Fermi Energy in example file.

And I run the file. I get the Fermi Energy is 0.65848 in Suse Linux with Intel ifort ,mkl

I get the Fermi energy 0.81920 in IBM P650 with AIX xlf , essl.

I can't get the correct Fermi energy. I use the WIEN2k_05.5. 

Could you tell me how to solve, thank ahead.

And could you tell me the meaning of vol_0.0, vol_10.0

 

 

Beat regard

 

Kongshi 

 

/home/kohn/wien/TiC/TiC_scf.scf: EF (TETRAH.M.)=   0.74250

/home/kohn/wien/TiC/TiC_vol___0.0.scf: EF (TETRAH.M.)=   0.74247

/home/kohn/wien/TiC/TiC_vol__10.0.scf: EF (TETRAH.M.)=   0.65768

/home/kohn/wien/TiC/TiC_vol_-10.0.scf: EF (TETRAH.M.)=   0.84329

/home/kohn/wien/TiC/TiC_vol___5.0.scf: EF (TETRAH.M.)=   0.69829

/home/kohn/wien/TiC/TiC_vol__-5.0.scf: EF (TETRAH.M.)=   0.79078

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