Dear Prof. Blaha,
Thank you so much for your suggestion. It worked.
Yes, the system symmetry has been reduced, and the number of non-equivalent
atoms increases with 1 0 0 magnetization direction.
I am using WIEN2k_18.2.
Yours sincerely,
Dibyendu
On Thu, Jan 30, 2020 at 1:23 AM Peter Blaha
Are you using the most recent WIEN2k version ?
There were a couple of bugs fixed in symmetso and init_so.
Anyway, with this magnetization direction your symmetry has been reduced
and maybe even the number of non-equivalent atoms has been increased.
I suggest that AFTER init_so
Dear Prof. Blaha,
Thanks for your response.
I have tried the procedure you mentioned in your earlier mail, but I am
getting the same error if I choose the magnetization axis 1 0 0.
With regards,
Dibyendu
On Tue, Jan 28, 2020 at 1:55 AM Peter Blaha
wrote:
> I suggest you move the saved lsda
I suggest you move the saved lsda calculation (no so) to a new
directory, restore it and do the init_so with the correct magnetization
direction again.
On 1/27/20 9:37 PM, Dibyendu DEY wrote:
Dear Wien2k users,
Recently, I performed DFT calculations on VI3 monolayer in Wien2k-18.2.
With
Dear Wien2k users,
Recently, I performed DFT calculations on VI3 monolayer in Wien2k-18.2.
With spin-orbit coupling, if I choose the magnetization axis along 0 0 1
(easy axis), LSDA+SO, and LSDA+SO+U calculations run perfectly without any
error, and I get desirable values of the magnetic (1.87
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