Dear all,
I want to do virtual crystal calculation. I change Fe's Z to 26.2. I also
change case.inst to:
Fe
Ar 3
3, 2, 2.0 N
3, 2, 2.0 N
3, -3, 2.5 N
3, -3, 0.0 N
4, -1, 1.0 N
4, -1, 0.7 N
I checked the Mail Archive. Someone said I also need change NE in case.in2. I
do not know how to change it,
To: wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at
wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] virtual crystal approximation
Dear all,
I want to do virtual crystal calculation. I change Fe’s Z to 26.2. I also
change case.inst to:
Fe
Ar 3
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Virtual Crystal Approximation
You are not doing virtual crystal approximation (where one changes the
occupation by a few tenth of an electron), but you are changing the atom.
If you change Z by two, do also the initialization with an atom
Dear All,
Using Virtual Crystal Approximation I am trying to do total energy calculation
by varying occupancy of 5d level of W^+6 ion.
I did a normal initialization first, and afterwards changed Z in case.struct
and case.in2 (not in case.inst) and then submitted a scf calculation.
Change in
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Hena Das
[hd...@cornell.edu]
Gesendet: Donnerstag, 12. Dezember 2013 00:56
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Virtual Crystal Approximation
Dear All,
Using
You are not doing virtual crystal approximation (where one changes the
occupation by a few tenth of an electron), but you are changing the atom.
If you change Z by two, do also the initialization with an atom of
Z=Z(W)+1,2,3,...
Am 12.12.2013 00:56, schrieb Hena Das:
Dear All,
Using Virtual
Hi users.I want to calculate VCA for 10% hole doping.Fist, edit Z of an atom in structure file.Second, in the step of check case.in1_st, I face the message "error: case.inst not consistent with Z
edit case.inst and rerun lstart afterwards or change Z in StructGen!". So, I modified the value
In the present form of case.inst it is looking like a 20% hole doped.
The process is..
1. Initialize the calculation with Ba(Z=56).
2. Change Z to 55.90
3. Change case.inst to:
--
Ba
Xe 1
6,-1,1.0 N
6,-1,0.9 N
Dear Xavier,
Thank you for your reply!
Regards,
Qingyun
Sent from my iPad
On Mar 9, 2013, at 1:14 AM, Rocquefelte xavier.rocquefelte at cnrs-imn.fr
wrote:
Many other posts have been sent more recently. Search the word virtual and
not VCA.
The idea is that you replace an atom defined
Many other posts have been sent more recently. Search the word virtual
and not VCA.
The idea is that you replace an atom defined by a nucleus +Z surrounded
by Z electrons, by an effective atom defined by a nucleus Zeff = Z+x
surrounded by Z+x electrons. Such an effective treatment can only be
Dear Prof. Blaha and wien users,
Recently I am trying to do calculations on systems like La(x)Nb(1-x)O(y). I
searched in the mailing list and the earliest comments showed up was posted
around 2004. I saw comments like: VCA in WINE2k is only possible between
neighboring elements, like Na-Mg or
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