Dear Experts
I have done PBE calculation (5% rmt reduction) with -fc 1 and the
forces on the Oxygen atom become sufficiently small.
Then I did mBJ (0,1,2,3 options) calculation (without -fc as mBJ is
potential) and what I see is the total forces are showing as partial
forces. However the forces a
Whether or not total rather than partial forces are printed, is
controlled by the TOT (only partial forces) or FOR (total forces)
keyword in the first few lines of case.in2. The -fc switch changes TOT
to FOR for the last iteration.
With PBE, only the lines with total forces are relevant. For
Thank you Prof. Stefaan
I applied your answer and got what you said.
In case of my original BJ case I have FOR in case.in2 while in other three
mBJ case I have TOT in case.in2 file.
My last question in this regards: As in case of PBE (-fc) we have FOR in
the last cycle and if we start mBJ from her
Thank you Dr Pieper for the clarification.
How much does the including of the localized d orbitals inside the atomic
spheres improve the band gap and the magnetic moment ?
And how can we include all the localized d orbitals inside the atomic
spheres?
Best regards
Mr: A.Reggad
Laboratoire de Géni
TOT or FOR will not affect the mBJ calculation. It affects the force output
lines only, which you discard anyway.
Stefaan
"Dr. K. C. Bhamu" schreef op 30 november 2016 13:26:55
CET:
>Thank you Prof. Stefaan
>I applied your answer and got what you said.
>In case of my original BJ case I have FO
Hello wienusers,
I wanted to do a scf calculation (WITH spin-orbit interaction) in a spin
polarized system WITHOUT inversion symmetry (space group P213).
But I have a problem with the symmetry options:
According to the manual
<> (in the beginning of chapter 9)
there shouldn't be B-type operatio
Thank you Prof. Stefaan
Bhamu
On Wed, Nov 30, 2016 at 4:38 AM, Stefaan Cottenier <
stefaan.cotten...@ugent.be> wrote:
> TOT or FOR will not affect the mBJ calculation. It affects the force
> output lines only, which you discard anyway.
>
> Stefaan
>
> "Dr. K. C. Bhamu" schreef op 30 november 20
the easiest way is to use w2web
use your calculation without SO and then go to the point
initso_lapw in UTILS
and follow it step by step
it will determine the new symmetry for the spinpolarised case with SO (x
symmetso)
Note that your final symmetry will depend on the direction of the quantisati
To avoid this behavior (which, I believe, is a bug) and DO NOT assume inversion
if it does not exist in the structure I do the following:
AFTER initso_lapw I copy original structure with the proper symmetry to the one
which is used in k generation
$ cp *.struct *.ksym
After this, rerun the k g
You should recognize that the local atomic spheres are just a
theoretical construct to arrive at a (very good) set of basis functions.
It has nothing to do with wether or not the d-orbitals you describe with
them are localized or not, or with the size of the gap, the magnetic
moment ... It defi
Dear Prof. P. Blaha
Thank you very much for your reply. I understood about the change of sign
relating to the phase change.
About the abrupt change, I have checked my band structure and yes there
were indeed places where the bands cross each other. The abrupt change
occurs quite a lot near the Ga
I think it should be correct.
And it is easy to verify: Just calculate also the matrix elements for
n+-1 and you should see that this crossing occurs
On 11/30/2016 04:05 PM, Yong Woo Kim wrote:
Dear Prof. P. Blaha
Thank you very much for your reply. I understood about the change of
sign
Thank you Dr pieper again for the clarification
Now, It's clear for me
Another question is as follows:
How to consider electrons (for example d electrons ) as localized or
itinerant or half half or it's considered within the calculation?
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Phys
Thank you Dr Assmann for the clarification
Now , Can we consider a part of d electrons as localized and the other part
as itinerant (for example half and half )?
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
__
I'm not the absolute expert in this field, so I hope my message is correct:
I wanted to do a scf calculation (*WITH spin-orbit interaction*) in a
*spin polarize*d system *WITHOUT inversion symmetry* (space group P213).
But I have a problem with the symmetry options:
According to the manual
/<>
> Hi,
>
> I am using WIEN2k in cluster with mpi parallelization. I have written the
> script to run the job in machine using pbs script in the slurm platform of
> the same cluster. I have attached the link to the snapshot of the jobs
> running in the cluster in two nodes001 and node004. In both the
As far as I know, initso (in a spin-polarized case) is supposed to
create case.ksym anyway, so there is no need do this copying ??
Or is there a bug in (recent) initso ??
On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote:
To avoid this behavior (which, I believe, is a bug) and DO NOT assume
inv
You put the same question in front of Elias, and since he is a very
distinguihed expert with Wannier representations I will leave the answer
to that one to him ... I just propose that you find out why by looking
up Wannier functions in your favorite solid state physics text (e.g.
Ashcroft & Mer
Thank you a lot Dr Pieper for your contribution
I have already given the question to Dr Elias and I am wainting
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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I did recently calculations for that space group with SO for spinpolarized
cases.
The details of the symmetry operations and which have to be removed should all
be in the output of symmetso
I had no problems
Maybe you wish to use 1 1 1 for the quantisation axis, in that case only three
operatio
Hello wienusers,
thank you all for your thoughts!
@ Mr. Nestoklon: Thank you, I will for sure try your solution.
@ Mr. Fecher: Sorry that I didn't mention it,
I got the too-high-symmetry issue, when I exactly did what you said: (all in
w2web)
1) scf without spin orbit
2) initso_lapw in w2web
3
I think this is also true for P213.
As I said, I think the statement in the UG is wrong. symmetso is correct.
Am 30.11.2016 um 22:00 schrieb "Niedermayr, Arthur":
Hello wienusers,
thank you all for your thoughts!
@ Mr. Nestoklon: Thank you, I will for sure try your solution.
@ Mr. Fecher: Sorr
PS: One can also find this out by doing two calculations, one without
symmetry (put M into some arbitrary direction and accept initso
changes); one with the suggestion of symmetso.
Am 30.11.2016 um 22:00 schrieb "Niedermayr, Arthur":
Hello wienusers,
thank you all for your thoughts!
@ Mr. Nes
The symmetry of P 2_1 3 (198) is (for example for the FeSi (cP8) structure)
reduced to the coloured groups as follows (' = (time inv.))
0 0 1 ==> P 2_1' 2_1' 2_1 (19.27) (4 Sym. Ops.)
1 1 1 ==> R 3 (146.10) (3 Sym Ops.)
These are just the numbers of symmetry operations you find with symmets
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