Wein users,
I'm trying to do a antiferromagnetic calculation for the compound NiO.
I have found two structure files:
the first with three atoms ( two atoms of Ni and one atom of O.
the second with four atoms (two atoms of Ni and two atoms of O).
I want to know whitch file to consider? and the
I have used the structure below for the calculation using the Wien2K-2008
and i found the results as follow:
MMINT: 0.
MMI001: 1.200
MMI002: -1.20
MMI003: 0.00
MMTOT: 0.000
ENE= - 6372.681304 Ry
I want to know if the results are true
--
*Mr: A.ReggadLaboratoire de
I have forgoten to mention the structure i used to have the previous
results.
The structure is the one given as an example in the userguide.
--
*Mr: A.ReggadLaboratoire de Génie Physique*
*Université Ibn Khaldoun - Tiaret*
*Algerie*
___
Wien
Thank you Dr pieper and Mr gavin for your replies
What i am doing is just a test of the antiferromagnetic calculation because
i am a beginner. For that i want to know if the calculation lead to these
results.
I tested the two structures and i found the same results.
Structure 1: 166 R-3m
Thanks Mr Gavin for your contribution and for your help.
Thank you again
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Wien@zeus.theochem.tuwien.ac.at
Dear Wien2k users
To do the antiferromagnetic calculation for the bcc Cr, we use the P cubic
structure with 2 atoms; and for the fcc Ni we use the P cubic structure
with 4 atoms.
If we want to do a antiferromagnetic calculation for NaCl cubic structure
with 2 atoms, what will be the structure
Hello again
How to reproduce this structure of NiO if we consider the two atoms of Ni
(up and dn ) as inequivalent.
Here is the structure
NiO structure
http://4.bp.blogspot.com/-EzItbno5RvU/VHi-n_0yT5I/AJk/Hyf7Qhg_3ao/s1600/Antiferro-NiO.png
--
Mr: A.Reggad
Laboratoire de Génie
Thank you Mr Delamora for your reply
First, we can create the structure of Cr with 2 ways:
1- with one atom and bcc lattice (0,0,0) or
2- with two atoms and P lattice (0,0,0) and (.5,.5,.5)
But the second way allows us to do the antiferromagnetic calculation by
flipping the spins of one atom.
Thank you again for the detailed explanation.
I have some comments to make
Every one knows that the magnetic ordering of the NaCl structure of NiO is
paramagnetic, while that of the rhombohedral structure is antiferromagnetic.
But, my question is about if we have no information about the
Dear Wien2k users
I'm a beginner in the magnetic calculation, and I want to know how to do
a paramagnetic, diamagnetic, ferromagnetic and antiferromagnetic
calculation in details?
I will be very gratful.
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
I want to do a magnetic calculation for the NiO in NaCl structure.
I know how to do a ferromagnetic calculation and I know that the
antiferromagnetic calculation need to use supercell but how to do that?
I want to do a paramagnetic calculation but I don't know how to do it and
as dr Blaha said
Thanks Mr Delamora for your reply
But I want to know how to do a paramagnetic calculation
A paramagnetic calculation is a non magnetic one or not?
Thanks
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
___
Wien
Thanks Mr Postnikov and Mr Delamora for your replies
I have some questions:
1/ How to choose the supercell dimension for the different types of
antiferromagnetic calculation: 2x1x1 , 1x2x1 or 1x1x2 ?
2/ I found in some documentation that they have done a paramagnetic
calculation with wien2k
Here is the link for the file
*FILE
https://mail-attachment.googleusercontent.com/attachment/u/0/?ui=2ik=81028ca901view=attth=14a7d70d1a59f410attid=0.1disp=saferealattid=f_i4305u8v0zwsadnir=2saduie=AG9B_P9LHGqaCRteydHS2SGpzg9Xsadet=1419444248990sads=nJsudRIrw3kPD6W3fbD6EX8wJAQ*
--
Mr: A.Reggad
Thanks Lyudmila
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Lyudmila+Dobysheva%22
for your reply
I agree with you
in text they call it nonmagnetic, and only in Figs they write para.
As Dr Blaha said, non magnetic phase is not the paramagnetic one.
Now I want
Dear wien2k users
I'm doing a calculation of transition-metal material NiO with the LDA+U
methode and I want to know how to set the correlated states (d orbitals) .
I will be very grateful
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
Dear wien2k's users
as Rocquefelet said
To conclude, when I use LDA+U or GGA+U, I always consider a set of
properties. I choose the Ueff value to reproduce one property and then I
use this Ueff value to predict the others. For sure it can be
problematic in some cases but it works quite nicely
-
Yurko Natanzon
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Yurko+Natanzon%22
Wed,
18 Jun 2008 20:34:21 +0200
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=date:20080618
but i didn't find reply.
When i wanted to do same calculation
Dear wien2k users
I have found this mail send by
Yurko Natanzon
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Yurko+Natanzon%22
Wed,
18 Jun 2008 20:34:21 +0200
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=date:20080618
but i didn't find
Hello again
When trying to execute a simple example, I found that the problem is at the
level of execution of LAPW2 program:
regabdou@algerien1970-Dell:~/WIEN2k/TiC-sp$ runsp_lapw
hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP FERMI - Error
and the error message in
Hello again
The problem still at the level of LAPW2 program.
I have tried to do the calculation of the example of Ni , there is no
problem in initialization but i found the error when doing SCF calculation
when i obtained this message:
regabdou@algerien1970-Dell:~/WIEN2k/Ni-ferro$ runsp_lapw
Hello again
Now and trying to execute the example of rutile i found this error at the
level of mixer program as before:
regabdou@algerien1970-Dell:~/WIEN2k/TiO2-min$ run_lapw -p -fc 1.0
hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPW1 END
STOP
Thank you Mr Gavin for all the information
I repeated the calculation and i have found the samr results:
algerien1970@algerien1970-Dell:~$ F_eff.pl
eV = 4.69830736495689
F_eff = 0.34531143355 Ry = 4.69830736495689 eV
0.438 - F_eff = 0.092688566445 Ry
Best regards
--
Mr: A.Reggad
Thank you Mr Gavin for your reply and especially for your interesting to my
questions.
I have fixed the error and there was a problem in the structure file. Now
every thing is ok but i didn't find the same results as in the paper of
Madsen and novak.
My results are as follows:
1/ First result
Dear Murugan
I'm also working on the antiferromagnetic calculation and for the materials
that have high symmetry like cubic systems, we do not need to use supercell
function to do that like the examples of Cr and NiO.
The antiferromagnetic structure of your material is linked below:
Good luck
Hello all the developpers of wien2k
I want to know how to use the package ElaStic 1.0 to calculate the elastic
properties within wien2k . As you know there is a tutorial to use this
package within exciting package but there is not any one for wien2k.
I have tried to use the above tutorial as
Thanks Dr. Víctor Luaña and Dr Gavin Abo for your reply
Firstly : I'm using Ubuntu as an operating system and I have some
information about the shells but some times the explanations are ambigous.
Secondly , I thank both you for your explanations that they are very clear
for me . I will use them
Thanks Dr Abo for your reply and for your interesting to my questions
I have already read the readme file and i have found a problem with the
first step :
STEP 0.1:
The ElaSticROOT shell variable must be set by the user. For
instance, add the following line with the correct ElaStic path, in
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