[Wien] Virtual-crystal

[Fecher, Gerhard]

If you did not understand the answers that Peter and me gave already,
then you should read the manual on the page about case.inst
e.g.: pages 78 ff for Version 11.1

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Jihoon Park [maximumenergyproduct at gmail.com]
Gesendet: Freitag, 24. August 2012 17:27
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Virtual-crystal

Dear Users,


I am trying to perform a calculation using "virtual-crystal" method.
I have found the way to do this and it is as below.

- run through inil_lapw using default atomic numbers
- edit nuclear charges in case.struct
- edit corresponding occupancies in case.inst
- edit the total number of electrons in case.in2
- run SCF circle But I do not understand a few things.

First, I do not know how I should change the occupation number.
I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit?
There are numbers like "1.0, 2.0, 3.0 and so on..."

Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2?
For example, if the current # of electrons is 25, should I put the # of electrons as 26?


All my best,
Jihoon Park