[Wien] Difference density of TiN

Konstantin Nefedev nefedev at gate.sinica.edu.tw
Tue Jul 17 17:41:08 CEST 2007


Dear All,

What is way of the change *.in2 file to see only charge density of d
electrons in TiN?

I used 9th eigenvalue from scf file, but I do not understand why this energy
of 3d electrons. What I need change else for defference density?


*TOT
** 0.8179885    17.0  0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
** TETRA    0.000
**   0 0  4 0  4 4  6 0  6 4
**   0 0  4 0  4 4  6 0  6 4
** 12.          GMAX
** NOFILE
*
*What does mean E(2)=0.35 in *.scf1?  *
*
* *Regards,
* *Konstantin
*
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