Dear Peter and Xavier,
Thank you for the reply and detail suggestion for spin orbit coupling
method for two different methodology (Energy and force).
Can you please clarify my doubt in following points:
>>Increase the k-mesh (for the final low-symmetry struct file) to a very
good one AND TEST
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
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
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
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
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
6 matches
Mail list logo
