Dear Wien2k Users
I want to know if there is a difference between the case.inst files for the
non spin-polarized and spin-polarized cases.
We take the example of Ni:
Ni
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,1.0 N
4,-1,1.0 N
4,-1,1.0 N
Best regards
--
Mr: A.Reggad
Laboratoire de Géni
Use instgen -ask and compare what you get in the different cases.
Am 05.11.2016 um 16:00 schrieb Abderrahmane Reggad:
Dear Wien2k Users
I want to know if there is a difference between the case.inst files for
the non spin-polarized and spin-polarized cases.
We take the example of Ni:
Ni
A
Thank your Prof Blaha for your quick answer
I have used the command "instgen -ask " and I have found the difference
between them as follows:
Non spin-polarized case:
Ni
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,2.0 N
3,-3,2.0 N
4,-1,1.0 N
4,-1,1.0 N
Thank your Prof Blaha for your quick answer
I h
No, it is not a bug.
a) For a non-spinpolarized calculation it does not matter and you can
start with either spin-polarized or non-spinpolarized atoms.
b) For antiferromagnetic and some ferromagnetic cases you have to run
instgen -ask BEFORE you run init_lapw -b
Am 06.11.2016 um 12:35 schri
But when I have used the spin polarized atoms for a non spin-polarized
calculation I have found a different energy .
I have done a non spin polarized initialization using the expert mode and
when comparing the results with two other calculations fm and afmI to
determine the most stable magnetic
I don't believe (or understand) you.
instgen -nm
init -b
run_lapw
or
instgen
init -b
run_lapw
should give you the same energy.
When you do and FM or AFM calculation, you cannot use instgen -nm
Am 06.11.2016 um 13:31 schrieb Abderrahmane Reggad:
But when I have used the spin polarized atoms
I think there is a misunderstanding
1/ The problem lies in the expert mode of the graphical interface w2web. I
think I have always to use the instgen -ask script before doing the
initialization within the expert mode even for a non spin-polarized
calculation.
2/ I didn't understand this statement
On 11/06/2016 06:54 PM, Abderrahmane Reggad wrote:
I think there is a misunderstanding
1/ The problem lies in the expert mode of the graphical interface w2web.
I think I have always to use the instgen -ask script before doing the
initialization within the expert mode even for a non spin-polari
Thank you Prof Blaha for the fruitful information and sorry for the
misunderstanding
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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