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
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 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
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
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
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
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:
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,
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
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
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
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
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
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
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
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
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
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