12.09.2017, 18:48 +04:00 from Abderrahmane Reggad :
>Therefore I was satisfied with the study of the 3 configurations (nm, fm and
>afmi) to find the afmI phase to be the most stable.
Then I do not understand: your "afmi" in fact becomes nonmagnetic, and its
energy should be
Thank you Gerhard for your advise
I read and I understand
What do you think if using the empirical parameters known give you
calculated values for band gap and magnetic moment ten times or more than
the experimental one.
Before using my value for alpha parameter, I used the alpha value equal to
Did you read and understand
Rationale for mixing exact exchange with density functional approximations
John P. Perdew, Matthias Ernzerhof, and Kieron Burke
The Journal of Chemical Physics 105 , 9982 (1996)
or similar articles and references there ?
Usually, the parameters of the
Hi Lyudmila
I have forgotten to add the article link
http://www.sciencedirect.com/science/article/pii/S0921452617303915
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Hi Martin
I still confused and not convinced with my results.
It's not the band gap of NiS to take as the only criterion for the choice
of the amount of excact exchange, but also the experimental values of
magnetic moment. This amount allows me to get magnetic moment values close
to the
Hi Lyudmila
in the following article I studied the 3 different possible orderings for
the NiAs structure for the NiS compound and I found that the I-type order
is the most stable which is consistent which all theoritical and
experimental results.
It's found also that all transition metal
11.09.2017, 17:24 +04:00 from Abderrahmane Reggad : I have
repeated the calculation using ec and cc criterion equal to 0.1 and 0.0001
respectively and I have found the magnetic moment to be lesser with the value
of 0.0002 MB.
Maybe I missed the point in your discussion
Hi, A. Reggad
There are no questions in your last posts so the case seems to be
closed.
However, I am curious, and there seems to be something to learn in
addition to the nice comments made by G. Fecher:
First, is the band gap (of NiS) really a good observable to fix the HF
mixing (for
The only point I was making was that you have to be able to justify
whatever fraction is used.
On Sep 11, 2017 2:55 PM, "Abderrahmane Reggad" wrote:
> Hi Laurence
>
> The amount of 0.05 of exact exchange is the value that gives a gap value
> equal to the experimental one for
Hi Laurence
The amount of 0.05 of exact exchange is the value that gives a gap value
equal to the experimental one for nickel sulphide and close values for
magnetic moments for some 3d transition metal sulphides like CrS, FeS, CoS
and NiS.
You can check my article about the nickel sulphide
Why are you using 0.05 for the amount of exact exchange? You must justify
that this is valid (you, not me).
On Sep 11, 2017 2:24 PM, "Abderrahmane Reggad" wrote:
> Hi all
>
> I have repeated the calculation using ec and cc criterion equal to 0.1
> and 0.0001 respectively
Hi all
I have repeated the calculation using ec and cc criterion equal to 0.1
and 0.0001 respectively and I have found the magnetic moment to be lesser
with the value of 0.0002 MB.
Here are the input files
VS.struct
***
VS-hex
H LATTICE,NONEQUIV.ATOMS: 3
164_P-3m1
MODE OF
Hi
Before doing the calculation again with the new energy and charge criterion
I let you this old article http://journals.jps.jp/doi/abs/10.1143/JPSJ.14.196
Best regards
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I would say that -cc 0.001 -ec 0.001 are certainly too large.
Also, a more subtle point. When you say you use "-eece" what hybrid
fraction? Is that the right fraction? How do you know if it is the right
value to use?
On Sep 8, 2017 9:13 AM, "Fecher, Gerhard" wrote:
> Now I
First, as Gavin told, your convergence criteria are too bad to decide about
your magnetic moments
just try to improve them in steps say up to ec 10^-6 cc 10^-3 and see what
happens with the moments
(that was why I asked fror it)
however be sure you have enough k-points
I assume you used the
Now I am a little confused
do you think that it was the convergence criteria that I found a magnetic
moment of 2.5 mu_B instead of 0.05 mu_B at the V ?
or did I make another mistake ;-)
Indeed, you are right, the 0.05 mu_B might be a result of to bad convergence
however, to check if such a
Perhaps the -ec 0.001 and -cc 0.001 are too large of values.
As I recall, to be well-converged, it is usually best to use about the
default values seen in the post [1] or WIEN2k 17.1 usersguide [2] as:
-cc 0.0001
-ec 0.0001
It sounded like about the default value for -ec was good unless
Your calculations are probably fine.
Apologies for my previous posting but my point was partly that I think you said
the experimentalists claimed it was Pauli paramagnetic.
Pauli paramagnetism is not the type of paramagnetism that arises from unpaired
electrons on metal ions in, for example,
Hi All
I have used the PBE+EECC calculation for 3 configurations: nm, fm and afm I
and I found that the afm I is the most stable.
The energy criterion and charge are 0.001 Ry and 0.001 e respectively.
I don't worry about if the material is really antiferromagnetic or
paramagnetic because of:
Hi Gerhard
1- The charge criterion was 0.001 e
2- I didn't started from a converged PBE calculation
3- The amount of exact exchange use leads for results consistent with
experiment for the other 4 compounds.
5- Geometrical optimization leads to AFM 1 to be the most stable
6- i found only
The problem is that I want to know if it's possible to get a such
value of 0.05 MB for atomic magnetic moment for the AFM state of
vanadium sulphide in NiAs structure.
Correct me if I'm wrong, but I believe you are saying that you opened
the case.scf file in a text editor or did a "grep -e
I agree, there is some confusion. There probably always is.
The confusion here is mainly about definition para-, dia-, ferro-,
antiferro-, heli-, or non- magnetic. This comes up every now and then.
As I said before, I like the following distinction.
a) Define Non-Magnetic ONLY in context of
I am used to setting up calculations with spins set to be parallel or
antiparallel to each other and I would probably class those set up with
antiparallel spins as AFM. You can also set up calculations that don't include
spin and so will not have any magnetic moments. I tend to regard these as
Your problem is 'if it's possible to get' AF VS with 0.05 mu_B/Vanadium
in DFT?
IF (capitals are on purpose here) you did everything right to properly
converge your calculations to the necessary numerical precision, then
you give the answer yourself: Yes, it is possible if one uses GGA+U or
Sorry but there is obviously a lot of nonsense in the comments where you should
first think about:
Please explain why a spin polarized calculation will always result in a
ferromagnetic (or antiferromagnetic) state ? How do you define a ferromagnet
(or antiferromagnet) ?
What happens when the
I have been following this thread and I think there is some confusion.
1. On the thread it said that the experiment showed it was Pauli paramagnetic.
This is the type of magnetism displayed by some metals e.g. sodium which is
only apparent if you apply a magnetic field.
2. If you include spin
0.05 muB does not mean that it is antiferromagnetic ! what was your charge
convergence criterion ?
You did never answer my question whether you started the EECE calculation from
a converged GGA calculation.
Why do you like to have an afm state when the experiment tells it is not ?
Ciao
Hi Martin
The problem is that I want to know if it's possible to get a such value of
0.05 MB for atomic magnetic moment for the AFM state of vanadium sulphide
in NiAs structure.
Hafner and Hobbs have found all the calculations converged to the non
magnetic state because they have used the GGA
I took an admittedly brief look at your link, and I still don't
understand where your problem really is.
I have made calculations for 5 3d transition metal sulphides with the
method PBE+EECE and I have found that all the results are ok with the
exception of the vanadium sulphide.
I have
I have made calculations for 5 3d transition metal sulphides with the
method PBE+EECE and I have found that all the results are ok with the
exception of the vanadium sulphide.
I have made 3 calculations (nm, fm and afmI ) to determine the magnetic
state for all the compounds and I found them to
High A. Reggad,
substitute V for Cr in Prof. Fecher's questions, otherwise I am with
him.
In case you refer by 'almost zero' to the 0.05 mu_B I seem to recall
from your original question, and now wonder about some fundamental
discrepancy between the supposed experimental Pauli paramagnetism
About what moment are you talking,
the total magnetic moment or the magnetic moment of the Cr atoms ?
Did you start your EECE calculation from a regular GGA calculation that had no
magnetic moments at the Cr ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think
Thanks martin
Experimentally they found that the vanadium sulphide is a pauli
paramagnetic but I have found it to be antiferromagnetic like other
transition metal sulphides but the magnetic moment value equals almost
zero despite the fact that vanadium has 3 inpaired electrons.
Best regards
Be aware that Hund's rules do rest on certain assumptions about the
relative strength of intra- and inter-atomic couplings. There are, after
all, a lot of para- or diamagnetic materials around. Try to look that
up. Is your Vanadium sulphide magnetically ordered from experiment?
In your case
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