Re: [Wien] Error in WIENNCM running in parallel mode

2017-09-07 Thread Gavin Abo 
You might try checking the lapw2.error file. Does it show a problem with 
the case.energy_1 file like in the post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html

If you have that same error, it might be that lapw1 failed in generating 
the case.energy_1.  There are other files you may need to look for error 
messages in as mentioned before in the mailing list archive [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html 
].


On 9/7/2017 5:32 PM, Jianpeng Liu wrote:

Dear Wien2k/Wienncm users and developers,

I am learning to use wienncm to run some noncollinear-magnetism 
calculations. I have compiled the code without any error report, and 
the code runs well in serial mode. But if I run the same calculation 
in parallel mode,  the calculation is always aborted at the lapw2 
step, and  I got the following error:


FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory

The following is the .machine file:

granularity:1
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91

I would appreciate your help.

Best,
Jianpeng
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Re: [Wien] problem when running berrypi

2017-09-07 Thread halim said 
Dear Prof Oleg,

Thank you for your suggestion, I don't work on personal computer and Python2.6 
version is installed.Is it ok? please find config.py as attached file.
Your suggestion is very much appreciated.
Looking forward for your answer.
All my best,
Halim  

Le Jeudi 7 septembre 2017 21h49, "Rubel, Oleg"  a écrit 
:
 

 Ok. Can you reply with config.py file attached?

I remember python being picky about single quote signs for the text variable 
enclosures.

...
#fix for location of python file locations when executing from the python 
commandline
DEFAULT_BIN_PATH='/home/rubel/BerryPI'

#Fix for python path to make sure it grabs the latest version
DEFAULT_PYTHON_PATH='/software/CentOS-6/tools/python-2.7.3/bin/python’
…

Also check
[rubel@lg-1r14-n04 GaN-W]$ which berrypi

Here is what I have:
alias berrypi='/software/CentOS-6/tools/python-2.7.3/bin/python 
/home/rubel/BerryPI/berrypi'
    /software/CentOS-6/tools/python-2.7.3/bin/python

Thanks
Oleg

> On Sep 7, 2017, at 14:28, halim said  wrote:
> 
> Dear Prof Oleg,
> 
> Thank you for your answer. I changed the path in config.py and set it  as in 
> the mentioned folder, also the folder home/ha/SRC_BerryPI/BerryPI
> exists.
> 
> The same error occurs after changing the path, please what to do to solve the 
> problem?
> 
> I appreciate your help.
> 
> Halim
> 
> 
> Le Jeudi 7 septembre 2017 19h23, "Rubel, Oleg"  a écrit :
> 
> 
> Please check that the folder /home/ha/SRC_BerryPI/BerryPI
> really exists. Your error message suggests that it can be 
> /home/ha/WIEN2k/SRC_BerryPI/BerryPI
> In this case you should edit DEFAULT_BIN_PATH in config.py
> 
> I hope it will fix your problem
> Oleg
> 
> > On Sep 7, 2017, at 12:11, halim said  wrote:
> > 
> > Dear Wien2k  users community,
> > 
> > I am facing problem when running berrypi, i followed the example of GaN, 
> > but i am getting this error. How to solve it.
> > 
> > gan> berrypi -k6:6:6
> > Traceback (most recent call last):
> >  File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/berrypi", line 25, in 
> >    import submoduleProcess as b_PySubProcess
> >  File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/submoduleProcess.py", line 11, 
> >in 
> >    from config import BERRY_DEFAULT_CONSOLE_PREFIX as DEFAULT_PREFIX
> >  File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/config.py", line 14
> >    DEFAULT_BIN_PATH=/home/ha/SRC_BerryPI/BerryPI
> >                      ^
> > SyntaxError: invalid syntax
> > 
> > 
> > 
> > I would be thankful for your suggestion and answer to solve the problem.
> > 
> > Looking forward your answer.
> > 
> > Halim Said
> 
> > 
> > 
> > 
> > 
> > 
> > ___
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> 
> 
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   '''
This file includes configuration for the berry simulation automation
process.

1. I setup the automation to accept a special object, this object can
be created automatically.
'''

###
 DEFAULT PATHS 
###

#fix for location of python file locations when executing from the python 
commandline
DEFAULT_BIN_PATH=/home/ha/SRC_BerryPI/BerryPI

#Fix for python path to make sure it grabs the latest version
DEFAULT_PYTHON_PATH=/usr/bin/python


Some default values for the automation of each case


#NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
DEFAULT_NUMBER_OF_KPOINTS = 0 #Recommended not to change


#This value is used if one isn't provided in the configuration
#for key 'K-Mesh Divisions'
DEFAULT_KMESH_DIVISIONS = (10,10,10)

#Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
DEFAULT_KMESH_SHIFT = 0 #Always 0

#Enter minimal and maximal Bloch band,[n1 n2]:
DEFAULT_BLOCH_BAND = None


#Enter number of Wannier

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread Gavin Abo 

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 
something like -ec 0.1 was desired to reduce numerical noise, but 
anything smaller seemed useless [3,4].


For -cc, 0.1 also may be the lowest limit [5] and quite ambitious to 
try to use [6].


In section "4.5.4 Antiferromagnetic (AFM) calculations" on page 46 in 
the usersguide [2], there is the statement:


"If nothing changes (E-tot and other properties), then you are ok, 
otherwise make sure the scf calculation is well converged (-cc 0.0001 or 
better)."


If I read from the statement correctly, a well converged scf calculation 
typically uses -cc with a value of 0.0001 or smaller. Though, there is a 
realistic limit as mentioned above on how small it could be set.


In [7], it sounded important that the -cc value was low for the :MMIn 
values.


So, maybe the calculation can still converge further such that possibly 
the "MMI for V1" and "MMI for V2" will both become zero when they reach 
better convergence.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12620.html

[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10650.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16077.html
[5] 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011797.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11558.html
[7] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09231.html


On 9/7/2017 9:11 AM, Abderrahmane Reggad wrote:

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- I found only one experimental study that they found the compound to 
be pauli magnetic and one theoritical study which they found the 
compound to be non magnetic and these two studies are not sufficient 
to judge the compound to be in a such state. The theoritical study 
used the GGA method which is not good for correlated systems.


2- In the anfiferromagnetic state afm I in the NiAs structure for 
vanadium sulphide I found the following results:


MMI for V1: 0.05 MB
MMI for V2 :- 0.05 MB
MMI for S:    0 MB

My questions are now:

what's the definition of non magnetic compound ?

I think we can talk about non magnetic calculation and not about non 
magnetic compounds.


As Blaha said we can't silulate the paramagnetic state or at at least 
it's difficult to do it because we can't orientate the spins randomly 
ang maintain the total magnetic moment equals to zero.


Because of the Hind's prediction and because the impaired number of 
the V2+ ion to equal 3 I believe the atomic magnetic moment to be 
different from zero.


Best regards
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[Wien] Error in WIENNCM running in parallel mode

2017-09-07 Thread Jianpeng Liu 
Dear Wien2k/Wienncm users and developers,

I am learning to use wienncm to run some noncollinear-magnetism
calculations. I have compiled the code without any error report, and the
code runs well in serial mode. But if I run the same calculation in
parallel mode,  the calculation is always aborted at the lapw2 step, and  I
got the following error:

FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory

The following is the .machine file:

granularity:1
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91

I would appreciate your help.

Best,
Jianpeng
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Re: [Wien] problem when running berrypi

2017-09-07 Thread Rubel, Oleg 
Ok. Can you reply with config.py file attached?

I remember python being picky about single quote signs for the text variable 
enclosures.

...
#fix for location of python file locations when executing from the python 
commandline
DEFAULT_BIN_PATH='/home/rubel/BerryPI'

#Fix for python path to make sure it grabs the latest version
DEFAULT_PYTHON_PATH='/software/CentOS-6/tools/python-2.7.3/bin/python’
…

Also check
[rubel@lg-1r14-n04 GaN-W]$ which berrypi

Here is what I have:
alias berrypi='/software/CentOS-6/tools/python-2.7.3/bin/python 
/home/rubel/BerryPI/berrypi'
/software/CentOS-6/tools/python-2.7.3/bin/python

Thanks
Oleg

> On Sep 7, 2017, at 14:28, halim said  wrote:
> 
> Dear Prof Oleg,
> 
> Thank you for your answer. I changed the path in config.py and set it  as in 
> the mentioned folder, also the folder home/ha/SRC_BerryPI/BerryPI
> exists.
> 
> The same error occurs after changing the path, please what to do to solve the 
> problem?
> 
> I appreciate your help.
> 
> Halim
> 
> 
> Le Jeudi 7 septembre 2017 19h23, "Rubel, Oleg"  a écrit :
> 
> 
> Please check that the folder /home/ha/SRC_BerryPI/BerryPI
> really exists. Your error message suggests that it can be 
> /home/ha/WIEN2k/SRC_BerryPI/BerryPI
> In this case you should edit DEFAULT_BIN_PATH in config.py
> 
> I hope it will fix your problem
> Oleg
> 
> > On Sep 7, 2017, at 12:11, halim said  wrote:
> > 
> > Dear Wien2k  users community,
> > 
> > I am facing problem when running berrypi, i followed the example of GaN, 
> > but i am getting this error. How to solve it.
> > 
> > gan> berrypi -k6:6:6
> > Traceback (most recent call last):
> >  File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/berrypi", line 25, in 
> >import submoduleProcess as b_PySubProcess
> >  File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/submoduleProcess.py", line 11, 
> > in 
> >from config import BERRY_DEFAULT_CONSOLE_PREFIX as DEFAULT_PREFIX
> >  File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/config.py", line 14
> >DEFAULT_BIN_PATH=/home/ha/SRC_BerryPI/BerryPI
> >  ^
> > SyntaxError: invalid syntax
> > 
> > 
> > 
> > I would be thankful for your suggestion and answer to solve the problem.
> > 
> > Looking forward your answer.
> > 
> > Halim Said
> 
> > 
> > 
> > 
> > 
> > 
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:  
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
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> 
> 
> 
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Re: [Wien] problem when running berrypi

2017-09-07 Thread halim said 
Dear Prof Oleg,
Thank you for your answer. I changed the path in config.py and set it  as in 
the mentioned folder, also the folder home/ha/SRC_BerryPI/BerryPIexists.
The same error occurs after changing the path, please what to do to solve the 
problem?
I appreciate your help.
Halim 

Le Jeudi 7 septembre 2017 19h23, "Rubel, Oleg"  a écrit 
:
 

 Please check that the folder /home/ha/SRC_BerryPI/BerryPI
really exists. Your error message suggests that it can be 
/home/ha/WIEN2k/SRC_BerryPI/BerryPI
In this case you should edit DEFAULT_BIN_PATH in config.py

I hope it will fix your problem
Oleg

> On Sep 7, 2017, at 12:11, halim said  wrote:
> 
> Dear Wien2k  users community,
> 
> I am facing problem when running berrypi, i followed the example of GaN, but 
> i am getting this error. How to solve it.
> 
> gan> berrypi -k6:6:6
> Traceback (most recent call last):
>  File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/berrypi", line 25, in 
>    import submoduleProcess as b_PySubProcess
>  File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/submoduleProcess.py", line 11, in 
>
>    from config import BERRY_DEFAULT_CONSOLE_PREFIX as DEFAULT_PREFIX
>  File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/config.py", line 14
>    DEFAULT_BIN_PATH=/home/ha/SRC_BerryPI/BerryPI
>                      ^
> SyntaxError: invalid syntax
> 
> 
> 
> I would be thankful for your suggestion and answer to solve the problem.
> 
> Looking forward your answer.
> 
> Halim Said
> 
> 
> 
> 
> 
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Re: [Wien] problem when running berrypi

2017-09-07 Thread Rubel, Oleg 
Please check that the folder /home/ha/SRC_BerryPI/BerryPI
really exists. Your error message suggests that it can be 
/home/ha/WIEN2k/SRC_BerryPI/BerryPI
In this case you should edit DEFAULT_BIN_PATH in config.py

I hope it will fix your problem
Oleg

> On Sep 7, 2017, at 12:11, halim said  wrote:
> 
> Dear Wien2k  users community,
> 
> I am facing problem when running berrypi, i followed the example of GaN, but 
> i am getting this error. How to solve it.
> 
> gan> berrypi -k6:6:6
> Traceback (most recent call last):
>   File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/berrypi", line 25, in 
> import submoduleProcess as b_PySubProcess
>   File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/submoduleProcess.py", line 11, in 
> 
> from config import BERRY_DEFAULT_CONSOLE_PREFIX as DEFAULT_PREFIX
>   File "/home/ha/WIEN2k/SRC_BerryPI/BerryPI/config.py", line 14
> DEFAULT_BIN_PATH=/home/ha/SRC_BerryPI/BerryPI
>  ^
> SyntaxError: invalid syntax
> 
> 
> 
> I would be thankful for your suggestion and answer to solve the problem.
> 
> Looking forward your answer.
> 
> Halim Said
> 
> 
> 
> 
> 
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[Wien] problem when running berrypi

2017-09-07 Thread halim said 
Dear Wien2k  users community,
I am facing problem when running berrypi, i followed the example of GaN, but i 
am getting this error. How to solve it.
gan> berrypi -k6:6:6Traceback (most recent call last):  File 
"/home/ha/WIEN2k/SRC_BerryPI/BerryPI/berrypi", line 25, in     import 
submoduleProcess as b_PySubProcess  File 
"/home/ha/WIEN2k/SRC_BerryPI/BerryPI/submoduleProcess.py", line 11, in  
   from config import BERRY_DEFAULT_CONSOLE_PREFIX as DEFAULT_PREFIX  File 
"/home/ha/WIEN2k/SRC_BerryPI/BerryPI/config.py", line 14    
DEFAULT_BIN_PATH=/home/ha/SRC_BerryPI/BerryPI                     ^SyntaxError: 
invalid syntax


I would be thankful for your suggestion and answer to solve the problem.

Looking forward your answer.
Halim Said
 

   

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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread E.A.Moore 
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, transition metal complexes. It is a 
property of metals. It arises if there is an unfilled conduction band. In an 
external magnetic field, one type of spin (up or down) acquires a different 
energy to the other type resulting in an excess of one type over the other and 
hence paramagnetism.

Both your result and the nonmagnetic finding are consistent with the existence 
of Pauli paramagnetism.

You results suggest that the 3 unpaired electrons on V are not localised on V 
but are in a delocalised band. Do you predict VS has a partially full 
conduction band?

Elaine A. Moore

From: Wien [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 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- I found only one experimental study that they found the compound to be pauli 
magnetic and one theoritical study which they found the compound to be non 
magnetic and these two studies are not sufficient to judge the compound to be 
in a such state. The theoritical study used the GGA method which is not good 
for correlated systems.

2- In the anfiferromagnetic state afm I in the NiAs structure for vanadium 
sulphide I found the following results:

MMI for V1: 0.05 MB
MMI for V2 :- 0.05 MB
MMI for S:0 MB

My questions are now:

what's the definition of non magnetic compound ?

I think we can talk about non magnetic calculation and not about non magnetic 
compounds.

As Blaha said we can't silulate the paramagnetic state or at at least it's 
difficult to do it because we can't orientate the spins randomly ang maintain 
the total magnetic moment equals to zero.

Because of the Hind's prediction and because the impaired number of the V2+ ion 
to equal 3 I believe the atomic magnetic moment to be different from zero.

Best regards
-- The Open University is incorporated by Royal Charter (RC 000391), an exempt 
charity in England & Wales and a charity registered in Scotland (SC 038302). 
The Open University is authorised and regulated by the Financial Conduct 
Authority in relation to its secondary activity of credit broking.
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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread Abderrahmane Reggad 
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- I found only one experimental study that they found the compound to be
pauli magnetic and one theoritical study which they found the compound to
be non magnetic and these two studies are not sufficient to judge the
compound to be in a such state. The theoritical study used the GGA method
which is not good for correlated systems.

2- In the anfiferromagnetic state afm I in the NiAs structure for vanadium
sulphide I found the following results:

MMI for V1: 0.05 MB
MMI for V2 :- 0.05 MB
MMI for S:0 MB

My questions are now:

what's the definition of non magnetic compound ?

I think we can talk about non magnetic calculation and not about non
magnetic compounds.

As Blaha said we can't silulate the paramagnetic state or at at least it's
difficult to do it because we can't orientate the spins randomly ang
maintain the total magnetic moment equals to zero.

Because of the Hind's prediction and because the impaired number of the V2+
ion to equal 3 I believe the atomic magnetic moment to be different from
zero.

Best regards
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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread Abderrahmane Reggad 
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 experimental study to predict the paramagnetic state


I hope I answer well your question

Best regards and many thanks
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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread Gavin Abo 


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 :MMTOT -e :MMI -e 
:MMINT *.scf", then got the values from the last ITERATION.  The :MMIn 
being the total spin magnetic moment [1,2].


The :MMIn for the V atoms having 0.05 μB or -0.05 μB. The :MMTOT, :MMIn 
for the S atoms, and :MMINT are 0 μB.


Thus, you have some like:

0 (for :MMTOT) = [0.05 μB * multiplicity + -0.05 μB * multiplicity] (for 
:MMIn of V atoms; this showing the canceling moments of an AFM 
configuration [3]) + 0 (for :MMIn of S atoms) + 0 (for :MMINT)



  what was your charge convergence criterion ?


In addition to needing know what was used for -cc, maybe they would also 
need to know how :MMIn behaved in the last several iterations like in 
the posts [4,5].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12562.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10483.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13159.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09231.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09190.html

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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread pieper 

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 calculations, and there as a 
model where in the converged ground state all local moments are smaller 
than the numerical noise.


The rest were defined much earlier from an experimental point of view. 
They all are meant to distinguish response to external magnetic field - 
a field that DOES NOT EXIST in your off the shelf DFT!


b) Various kinds of dia- and para-magentism specify wether the 
magnetization induced by an applied field is opposite (diamagnetic) or 
parallel (paramagnetic) to the field.


c) Magnetically ordered states (FM, AFM of various types, ferri-, heli-, 
spin density wave-, ...) are PM in this sense. They are distinguished by 
the spacial arrangement of non-zero static magnetic moments (all 
parallel, exactly compensated antiparallel, not compensated 
antiparallel, not collinear, varying in size continuously, ...).




So in response to your points:

1.: Yes, but a PM response just might be due to some unnoticed AF 
ordered state. Because of Ockham's razor one would have to convince me 
of that, but who know's?


2.: Yes, you can get a non-magnetic ground state from a spin-resolved 
calculation. 'Local moments' always refers to the moments within RMT's 
(or whatever the DFT code supports to assign local moments). The 
electron spins are of course always there, but spin up and down can 
compensate - and often will compensate due to spin degenerate ground 
states.


3.: No, I would be very surprised (and suspicious) if the calculations 
yield some exactly compensating moment on S. For exact compensation, 
that is an AF arrangement, you have to have the same element pointing 
moments in opposite directions. Even the crystalografic lattice sites 
occupied by the antiparallel moments should be the same. I know of no 
counter example but would be interested if there is one. In VS Vanadium 
just might split one of its sublattices into such an AF arrangement.


4.: There is a DOS plotted in the work A. Reggad linked in his earlier 
question.


5.: That DOS certainely looks metalic and the authors claim agreement 
with experiment.


Best regards,

Martin Pieper



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 07.09.2017 11:02, schrieb E.A.Moore:

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 in your calculation (GGA or GGA + U) you can
only get ferromagnetic, antiferromagnetic or ferromagnetic states. (An
earlier thread deals with how to get paramagnetic states). I think you
can only get a nonmagnetic state if you do not include spin? A
material with Pauli paramagnetism will be antiferromagnetic in
straight forward spin-including calculations.

3. I assume the 0.05 muB refers to the magnetic moment on V. If
vanadium sulphide is antiferromagnetic and the magnetic moment on
Vanadium is 0.05 muB, then there must be a balancing magnetic moment
on the sulphur.

4. I suspect this compound might be alloy-like. Is there considerable
mixing of V and S in the valence bands?

5. Assuming your formula is VS, it might be worth noting that VO shows
some metallic physical properties.

Elaine A. Moore
Reader in theoretical chemistry
The Open University



-Original Message-
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 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
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you, is that you have
never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry Johannes 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
Abderrahmane Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 7. September 2017 00:26
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] About the magnetic moment of vanadium

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread E.A.Moore 
 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 
nonmagnetic calculations. However I take the point that something set up as AFM 
could turn out to have a 0 magnetic moment. 

Sorry you are right it should be the V magnetic moments that balance out. 

A Pauli paramagnet should have 0 magnetic moment from these calculations (it 
could be antiferromagnetic or nonmagnetic) as the magnetic moment is only 
produced when a magnetic field is applied.

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
Fecher, Gerhard
Sent: 07 September 2017 10:39
To: A Mailing list for WIEN2k users
Subject: 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 do you define a ferromagnet 
(or antiferromagnet) ?  
What happens when the magnetic part of the Hamilton becomes Zero in a spin 
polarized calculation ? What is a ferromagnet or antiferromagnet without 
magnetic moments at the atoms ?
Why should a paramagnet become an antiferromagnet in the calculation ?

Why is VS an antiferromagnet when V has a magnetic moment of 0.05 muB and S one 
of -0.05 muB ? Don't you think it is possible that the magnetisation of two V 
atoms may have to cancel ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you, is that you have never 
actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry Johannes 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 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 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 in your calculation (GGA or GGA + U) you can only get 
ferromagnetic, antiferromagnetic or ferromagnetic states. (An earlier thread 
deals with how to get paramagnetic states). I think you can only get a 
nonmagnetic state if you do not include spin? A material with Pauli 
paramagnetism will be antiferromagnetic in straight forward spin-including 
calculations.

3. I assume the 0.05 muB refers to the magnetic moment on V. If vanadium 
sulphide is antiferromagnetic and the magnetic moment on Vanadium is 0.05 muB, 
then there must be a balancing magnetic moment on the sulphur.

4. I suspect this compound might be alloy-like. Is there considerable mixing of 
V and S in the valence bands?

5. Assuming your formula is VS, it might be worth noting that VO shows some 
metallic physical properties.

Elaine A. Moore
Reader in theoretical chemistry
The Open University



-Original Message-
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 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
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you, is that you have never 
actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry Johannes 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 Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 7. September 2017 00:26
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

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread pieper 
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 
+EECE.


Wether or not this is an improved model of VS remains open. You still 
did very little to convince Prof. Fecher or me that you actually did 
things right to achieve that precision.  And you did even less to 
convince me (us) that experiments might have missed the small moment.


Even if you are convinced of both, that you did everything right and the 
experimentalists did something wrong, you still should discuss very 
carefully the physics behind your decision to improve the model of a 
metal by introducing a local orbital potential.


You probably don't need to convince us, but keep it in mind for fights 
with the referees of a publication on this.


Good luck with your calculations

Martin Pieper

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 07.09.2017 00:26, schrieb Abderrahmane Reggad:

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 method. To get the AFM
state they have to use either the EECE or GGA+U methods.

I hope you touch the problem

Best regards
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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread Fecher, Gerhard 
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 magnetic part of the Hamilton becomes Zero in a spin 
polarized calculation ? What is a ferromagnet or antiferromagnet without 
magnetic moments at the atoms ?
Why should a paramagnet become an antiferromagnet in the calculation ?

Why is VS an antiferromagnet when V has a magnetic moment of 0.05 muB and S one 
of -0.05 muB ? Don't you think it is possible that the magnetisation of two V 
atoms may have to cancel ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes 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 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 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 in your calculation (GGA or GGA + U) you can only get 
ferromagnetic, antiferromagnetic or ferromagnetic states. (An earlier thread 
deals with how to get paramagnetic states). I think you can only get a 
nonmagnetic state if you do not include spin? A material with Pauli 
paramagnetism will be antiferromagnetic in straight forward spin-including 
calculations.

3. I assume the 0.05 muB refers to the magnetic moment on V. If vanadium 
sulphide is antiferromagnetic and the magnetic moment on Vanadium is 0.05 muB, 
then there must be a balancing magnetic moment on the sulphur.

4. I suspect this compound might be alloy-like. Is there considerable mixing of 
V and S in the valence bands?

5. Assuming your formula is VS, it might be worth noting that VO shows some 
metallic physical properties.

Elaine A. Moore
Reader in theoretical chemistry
The Open University



-Original Message-
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 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
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you, is that you have never 
actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry Johannes 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 Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 7. September 2017 00:26
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 
structure.

Hafner and Hobbs have found all the calculations converged to the non magnetic 
state because they have used the GGA method. To get the AFM state they have to 
use either the EECE or GGA+U methods.

I hope you touch the problem


Best regards
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-- The Open University is incorporated by Royal Charter (RC 000391), an exempt 
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The Open University is authorised and regulated by the Financial Conduct 
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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread E.A.Moore 
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 in your calculation (GGA or GGA + U) you can only get 
ferromagnetic, antiferromagnetic or ferromagnetic states. (An earlier thread 
deals with how to get paramagnetic states). I think you can only get a 
nonmagnetic state if you do not include spin? A material with Pauli 
paramagnetism will be antiferromagnetic in straight forward spin-including 
calculations.

3. I assume the 0.05 muB refers to the magnetic moment on V. If vanadium 
sulphide is antiferromagnetic and the magnetic moment on Vanadium is 0.05 muB, 
then there must be a balancing magnetic moment on the sulphur.

4. I suspect this compound might be alloy-like. Is there considerable mixing of 
V and S in the valence bands?

5. Assuming your formula is VS, it might be worth noting that VO shows some 
metallic physical properties.

Elaine A. Moore
Reader in theoretical chemistry
The Open University



-Original Message-
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 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
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you, is that you have never 
actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry Johannes 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 Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 7. September 2017 00:26
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 
structure.

Hafner and Hobbs have found all the calculations converged to the non magnetic 
state because they have used the GGA method. To get the AFM state they have to 
use either the EECE or GGA+U methods.

I hope you touch the problem


Best regards
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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-- The Open University is incorporated by Royal Charter (RC 000391), an exempt 
charity in England & Wales and a charity registered in Scotland (SC 038302). 
The Open University is authorised and regulated by the Financial Conduct 
Authority in relation to its secondary activity of credit broking.
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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-07 Thread Fecher, Gerhard 
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
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes 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 Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 7. September 2017 00:26
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 
structure.

Hafner and Hobbs have found all the calculations converged to the non magnetic 
state because they have used the GGA method. To get the AFM state they have to 
use either the EECE or GGA+U methods.

I hope you touch the problem


Best regards
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html