The old BBS is read only.
Replies : 1 Last Post : July 03, 2006 (Mon) 13:56:22
I need help for running specx.exe and for get other results.
Posted on : June 25, 2006 (Sun) 19:23:53
I'm beginner for using Akai-KKR package. I can't run normally specx.exe, because i found error (array bounds exceeded). Please help me for this.
And i want to ask some questions.
first - in sample output file - values of complex energy mesh - 1,2,3..35, etc. - in this - these numbers corresponds with which k-points (eg. X,R.. etc.);
second - Can shows in the output file calculated results of Fermi energy, phase shift (eta0, eta1, eta2, .. etc), corresponds with fermi energy and density of state, corresponds with fermi energy? If can show how can write in the input file.
I want to test the above results for Ni, Cr, Ni+41Cr and Ni+41Cr+1Mo. If anyone can please help me.
Re:I need help for running specx.exe and for get other results.
Posted on : July 03, 2006 (Mon) 13:56:22
Now i can run specx.exe. Please help me for get phase shift, corresponds with fermi energy in the result output file. I think for this need to prepared in Fortran code, but i don't know in Fortran. And i want to know in the result output file (def) means DOS?