[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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