Thanks a lot Prof. Peter.
I run a test case with O2, I got a difference of about 0.04Ry. With sp
calculations having the lower energy.
Regards
Lawal
On Tuesday, April 24, 2018, 1:36:29 PM GMT+8, Peter Blaha
wrote:
This message is eligible for Automatic Cleanup! (pbl...@theochem
Because for cohesive energies you need the ground state energies of the
atoms/molecules involved.
And the ground state of O2 has 2 unpaired electrons, i.e. it requeres a
spin polarized calculation.
Test it yourself: Do a spin and non-spinpolarized calculationfor O2 (in
2 directories) with ot
Dear Prof. Peter,
Thanks a lot for the explanation. I have another question in this regard.
Please why do we have to do spin-polarized calculation for O2 (or for
non-closed shell elements) as mentioned in the FAQ page under Calculations of
cohesive or formation energies?
Thanks very much for y
Without SO: You can either use runafm (if you can figure out the correct
symmetry operation which transforms spin-up into spin-dn atoms) OR
runsp_lapw (takes twice as much cpu time, but is "simpler").
With SO you must use runsp. runafm does not support spin-orbit.
Am 20.04.2018 um 13:24 schri
Dear respected Developers and Users,
I am trying to understand how to do AFM calculations with SO. I read section
4.5.4 of the UG and check some threads in the wien list.
The way I understand it, one can choose either of the two options.
1-run runsp_lapw and then do scf with SO
OR
2-runafm_lap
Hello Dr.Pieper and thank you for your contribution.
I hadn't seen your reply in my previous one.
What I did, and it seems to work for now, is the following:
-I began a new struct file out of nothing, with space group =1
-I then began placing all equivalent atoms for a 2x2x1 supercell, but
ever
er ordering
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de Madesis
Ioannis(John)
Enviado: sábado, 16 de mayo de 2015 01:09 p. m.
Para: Wien
Asunto: Re: [Wien] AFM calculations for YBCO6
Mr. Delamora, first of all thank you for your dedication, and thorough
examina
There is one final matter, I am trying now to solve, but I believe it
will be solved today:
Your approach results to a C-type antiferromagnetic ordering
http://folk.uio.no/ponniahv/activity/ordering/spinfig.html
which is chessboard like, but every CuO layer is similar to the other. I
want to a
em.tuwien.ac.at
en nombre de Madesis Ioannis(John)
Enviado: sábado, 16 de mayo de 2015 01:09 p. m.
Para: Wien
Asunto: Re: [Wien] AFM calculations for YBCO6
Mr. Delamora, first of all thank you for your dedication, and thorough
examination of my problem.
I haven't fully tested your solution
Mr. Delamora, first of all thank you for your dedication, and thorough
examination of my problem.
I haven't fully tested your solution, however, there are plenty of AFM
orderings that I wish to test such as A, G and C type, all of which are
different combinations of in-plane antiferromagnetism
0 degrees in the 001 axis.
Pablo
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de pieper
Enviado: viernes, 15 de mayo de 2015 08:28 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] AFM calculations for YBCO6
Good eveneing,
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de pieper
Enviado: viernes, 15 de mayo de 2015 08:28 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] AFM calculations for YBCO6
Good eveneing, Ioannis Madesis
As you observed yourself
Good eveneing, Ioannis Madesis
As you observed yourself: The (primitve) unit cell of your structure
does not have enough Cu1 to support AFM on that sublattice. For that you
need at least two Cu1 atoms. You achieve that by doubling (at least) the
unit cell (perhaps using supercell) and assigni
Good evening everyone
I am having trouble with the struct file for these calculations. To be
more specific: This material has 2 nonequivalent Cu atoms, Cu1 and Cu2.
Each one of these sits at the four corners of the unit cell, Cu1 at z=0
and Cu2 at approximately z=1/3, and the space group is 12
Dear Wien2k Users,
I have been trying my hand at AFM Calculations.
We were able to run spin polarized calculations and when we landed at the
AFM calculation, we got the following output:
case.struct_supergroup present
The super and subgroups are KLASSENGLEICH
You must specify a translation ve
If you do not understand the Cr example, than forget about the runafm option.
Do a normal spin-polarized calculation (runsp), but still, do not forget to
"flip"
the spin of the AFM atoms during init. The newinstgen -askallows this
to do easily.
mahshid hezary schrieb:
> Dear Wien Users,
Dear Wien Users,
I am a new user and doing some calculation about afm. I have read the UG and
FAQ and searching ML. it seems to me that there is not enough? information
about afm calculations. Could anyone please give me the responce of the
following Qs. or show? me a reference for more study?
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