Dear Wien2k Users;
I made an antiferromagnetic calculation by a creation of a supercell and
with opssed orientation of spin directions using runsp but I found that the
total moment is not zero but its value is of (0.05), can i consider the
material as ferrimagnetic or it is antiferromagnetic
Try a setrmt reduction of 5%. I didn't run the entire calculation, but
it seems to start off well with that:
username@computername:~/Desktop$ cd ~/wiendata
username@computername:~/wiendata$ mkdir NiO
username@computername:~/wiendata$ cd NiO
username@computername:~/wiendata/NiO$ makestruct_lapw
I am currently working on adding linear constraints to MSR1a [1]. Hence I
would like to know about how/if people have used them with mini, so I can
make it compatible.
Or...try and design it so it has a better interface. Adding a long string
of numbers to case.constraint is not very user friendly,
As I recall, NEWT may need to be specified in case.inM for min_lapw
(mini) to do that [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16213.html
].
Though, when constraining of atomic positions makes sense [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg106
It works...but (sorry Peter) it can be bad science. There are special cases
where it is appropriate, but it can also be very inappropriate.
There is a long history of people fixing some atomic positions to bulk
positions when performing surface calculations. However, the strain field
of any surfac
- Is there a difference between *.inm and *.inM files for MSR1a
position optimization?
The case.inm (section "7.12.3 Input" on page 142) and case.inM (section
"8.15.3 Input" on page 173) seem to have their own sections in the
WIEN2k 17.1 usersguide [
http://susi.theochem.tuwien.ac.at/reg_us
- How can I lock some atoms in position during structure optimization?
In case.inM put the 1.0 values of x,y and/or z of the corresponding
atom (line) to 0.0.
It works well. We do it all the time
Best,
Lukasz
--
--
I have not used them for a couple of years now, but they should of
course work using min_lapw.
They are not yet implemented in run -min
Am 18.05.2018 um 22:56 schrieb Laurence Marks:
Dear All,
Has anyone used extensively the constraint options in mini (I have not,
and did not write it).
NN error ==> RMT to big
See recent post few days ago
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
Do you use the patched eplot script ?
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 Ino
Inlined
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Sat, May 19, 2018, 4:28 AM pluto wrote:
> Dear Prof. Blaha, dead All,
>
> Thank you for recent answers, they sol
Dear Prof. Blaha and Wien2k users,
I am trying to volume optimization of NiO and other
related compounds but it shows error during run scf
ERROR status in NiO_vol___-8.00
> stop error
NN - Error
LAPW0 END
hup: Command not found.
clmextrapol_lapw has generated a new NiO.cl
Dear Prof. Blaha, dead All,
Thank you for recent answers, they solved my issues.
I have another issue on position relaxation. I looked at UG and at
README_5_3 mixer document, but this didn't solve my issues.
I am trying to relax a symmetric 7 monolayer slab (5 layers for MgO with
single Fe ato
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