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 equal to nm case.
Bes
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
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane
Reggad [jazai...@gmail.com]
Gesendet: Dienstag, 12. September 2017 16:57
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
Hi Martin
I still confus
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 experimen
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 compoun
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 but I'd like to make
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 VS)
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 nickel sulphide and
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
http:
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 and I have found the
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 CALC=R
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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es Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin
> Abo [gs...@crimson.ua.edu]
> Gesendet
zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane
Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 7. September 2017 17:11
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
Hi All
I have used the PBE+EECC calculation for 3 configura
87 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo
[gs...@crimson.ua.edu]
Gesendet: Freitag, 8. September 2017 03:14
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadiu
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
some
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of
Abderrahmane Reggad
Sent: 07 September 2017 16:11
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
Hi All
I have used the PBE+EECC calculation for 3 configurations: nm, fm
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:
1-
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 experimen
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 :
: 07 September 2017 08:12
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] About the magnetic moment of vanadium in vanadium
sulphide
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 th
t: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
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 d
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
+EE
Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von E.A.Moore
[e.a.mo...@open.ac.uk]
Gesendet: Donnerstag, 7. September 2017 11:02
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
I have been following this thread and I think there is
-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of
Fecher, Gerhard
Sent: 07 September 2017 08:12
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
0.05 muB does not mean that it is antiferromagnetic ! what was
6
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
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
structu
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 met
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 made
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 ha
cal Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
Abderrahmane Reggad [jazai...@gmail.com]
Gesendet: Dienstag, 5. September 2017 00:29
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] About the magnetic momen
Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane
Reggad [jazai...@gmail.com]
Gesendet: Dienstag, 5. September 2017 00:29
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] About the magnetic
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 th
Dear wien2k users
I have calculated the magnetic moment of vanadium sulphide in NiAs
structure using the EECE méthod with alpha parameter equals to 0.05.
despite the fact that the number of inpariated electrons is equal to 3 I
found that the magnetic moment of vanadium is equal to 0.05 MB which
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