[Wien] Virtual-crystal

Fecher, Gerhard fecher at uni-mainz.de
Fri Aug 24 18:24:40 CEST 2012

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


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

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