Dear user
I am interested to check how electric field gradient behaves when
external magnetic field is applied. My question is how can we apply
magnetic field in wien2k? I remember in soc calculation my choose some
magnetisation direction in case.inrob file. Is it magnetic field or what?
Can we app
To apply external magnetic field Bext inside atomic sphere [1-3] and
control its direction, see the section "Input for interaction with Bext
(nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2
usersguide [4].
[1]
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg0
Dear Gavin
Thank you very much for your prompt response. What I understood is
1. run init_lapw
2. add case inorb and case.indm files with format as (I have two magnetic
ions Co)
== case.inorb =
3 1 0 nmod, natorb, ipr
PRATT 1.0
See comments below:
Thank you very much for your prompt response. What I understood is
1. run init_lapw
2. add case inorb and case.indm files with format as (I have two
magnetic ions Co)
== case.inorb =
31 0 nmod, natorb, ipr
PRATT
Dear Gavin
Many thanks for your guidance. Actually my system has magnetic (2) and
non-magnetic (3) species. As B_ext. means we are apply magnetic field on
the whole system then why do we need to select natorb = 2 ?
Secondly could you please clarify to me about "adjusting the "direction of
Bext in t
Many thanks for your guidance. Actually my system has magnetic (2) and
non-magnetic (3) species. As B_ext. means we are apply magnetic field
on the whole system then why do we need to select natorb = 2 ?
Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
in case.inorb.
Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and case.indm
files are ok now for B-ext applied at 32 degree angle with x-axis?
== case.inorb =
3 2 0 nmod, natorb, ipr
PRATT 1.0BROYD/PRATT, m
Yes
On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and
case.indm files are ok now for B-ext applied at 32 degree angle with
x-axis?
== case.inorb = 3 2 0 nmod,
natorb, ipr PRATT 1.0 BRO
Thank you veru much Dear Gavin
On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote:
> Yes
>
> On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad
[sajja...@gmail.com]
Gesendet: Montag, 7. September 2015 09:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field
Dear Gavin
Bundle of thanks
please send to me the linke of download wien2k
From: "Fecher, Gerhard"
To: A Mailing list for WIEN2k users
Sent: Wednesday, 9 September 2015, 14:44:02
Subject: Re: [Wien] EFG dependence on magnetic field
Did you check how much the energy is changed if you apply an externa
kindly tell how i would get master in wien 2kif you have any simple way to tell
On Monday, September 7, 2015 1:27 PM, Muhammad Sajjad
wrote:
Thank you veru much Dear Gavin
On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote:
Yes
On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
De
Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 0
Dresden
>
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k us
Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 201
WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field
Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see how B effects on EFG.
By the way
Without B_ext
TOTAL ENERGY IN Ry = -89574.89353469
with B_ext
TOTAL ENERGY IN Ry =
ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Donnerstag, 10. September 2015 09:34
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Fecher
> Sor
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