[Wien] Initial wave function
Jorissen Kevin
Kevin.Jorissen at ua.ac.be
Wed Sep 17 09:48:26 CEST 2003
Hello yanming,
the core states are calculated in every scf-cycle by the program lcore.
You can find the core orbitals in the file case.corewf.
It is organised as follows :
for every (inequivalent) atom
for every core orbital of this atom (as listed in case.inc)
two times 781 floating point numbers.
These numbers are the value of the core state wave function at every
point of the logarithmic mesh used inside of a muffin tin (i.e., they
are Fcore(r(i)), and r(i) = R0 * exp[(i-1)*dx] , dx = ln[RMT/R0] /
(NPT-1) , and you find RMT, R0 and NPT in case.struct for every atom;
NPT is usually 781). There are TWO sets of numbers because the wave
function has a large (first set) and small component (it's a
two-component function).
So, select the core orbital that you want, and copy/paste the
corresponding numbers; or write a simple program that does this for you.
Good luck,
let me know if you have any more problems,
Kevin.
-----Oorspronkelijk bericht-----
Van: yanming Ma [mailto:ymma66 at yahoo.com]
Verzonden: woensdag 17 september 2003 0:17
Aan: WIEN
Onderwerp: [Wien] Initial wave function
Dear Users,
Does anyone have the experience to extract the wave function of
the initial core orbital in WIEN2k? I need the initial wave function
for another code, FDMNES. How can I get the wave function of the initial
core orbital from WIEN2k?
I will highly appreciate your help.
Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6
Canada
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