ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>"
mailto: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
3, 2, 2.0 N
3, 2, 2.0 N
3, -3, 2.5
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: 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
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
5099 Mainz
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "Hena Das
[hd...@cornell.edu]
Gesendet: Donnerstag, 12. Dezember 2013 00:56
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Virtual Crystal Approximati
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 oc
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
---
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
Dear Xavier,
Thank you for your reply!
Regards,
Qingyun
Sent from my iPad
On Mar 9, 2013, at 1:14 AM, Rocquefelte
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 by a nucleus +Z surrounded
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
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 Ba-
c.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 &quo
Dear Users,
If the MULT=2, should I increase NE in case.in2 by 2x?
For example, if the original NE is 632 and x = 0.1, the new NE is 632.2?
And the transition metals such as Fe, Co, Ni, etc work for VCA?
-- If you change for example the electrons at a transition metal atom,
then you should
Dear Dr. Gerhard H. Fecher and other users,
I am sorry that I send the same question multiple times.
I think my account setting has some problems, therefore, I thought that my
message was not sent.
That's why I tried to send multiple time.
Thank you for your answers.
All my best,
Jihoon Park
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
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
y
> 55099 Mainz
>
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
> zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at
> theochem.tuwien.ac.at]
> Gesendet: Mittwoch, 22. August 2012 07:40
> An: A Mailing l
When you increase Z of an atom (with MULT=1) by x, increase also
NE in case.in2 by x.
Remember: VCA works only for "non-active" electrons in the valence band
(like Sr2+/La3+), but not for active ones (like O/F)
Am 22.08.2012 06:09, schrieb Jihoon Park:
> Dear Users,
>
>
> I am trying to perform a
7:40
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Virtual-crystal
When you increase Z of an atom (with MULT=1) by x, increase also
NE in case.in2 by x.
Remember: VCA works only for "non-active" electrons in the valence band
(like Sr2+/La3+), but not for active ones (like O/F)
im Auftrag von "Jihoon Park [jpark61 at
crimson.ua.edu]
Gesendet: Mittwoch, 22. August 2012 06:09
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
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
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