Dear Prof. Gavin,
Thank you for your suggestion. It's working fine now.
with regards,
On Wed, 24 Jun 2020 at 17:56, Gavin Abo wrote:
> Probably you need to use special labels like that described on the webpage
> at:
>
>
Probably you need to use special labels like that described on the
webpage at:
http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html
On 6/24/2020 2:28 AM, shamik chakrabarti wrote:
Dear Prof. Gavin,
If I accept the new struct file created
by nn I am
Dear Prof. Gavin,
If I accept the new struct file created by nn
I am not able to model AFM order. what to do?
Looking forward to hearing from you.
with regards,
On Wed, 24 Jun 2020 at 08:01, Gavin Abo wrote:
> If a struct file fails during initialization
If a struct file fails during initialization (init_lapw), it is very
likely that it will fail and not work during the scf. Your failed error
during the scf seems to be proof of that as during init_lapw your struct
file seems to fail right away during the nn step with errors "Mult not
equal.
Dear Wien2k users,
I want to simulate antiferromagnetism in FeO.
For that I have created a struct file (attached in the mail) in which the
nearest neighbour Fe are presented as inequivalent atoms. I have edited the
case.inst file and flip the spin of nearest
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