Dear wien2k experts
I am doing constrained DFT calculation of NiO following discussion by
laurence marks in the wien2k mailing list. The following steps I have done:
(1) I have created usual NiO.struct file using crystal editor which is
following:
NiO
F LATTICE,NONEQUIV.ATOMS:
Dear Wasim,
I am far from being an expert, but when you call supercell you shift all
atoms a full 2 unit cells in (111) direction. Why? I never tried but
maybe nn has difficulties with that.
Best regards,
Martin Pieper
Am 15.07.2013 08:55, schrieb wasim raja Mondal:
Dear wien2k experts
Dear Martin
Thanks for your reply. I have tried this shift with 0 and 2 both
but I am getting same error in both cases. First time I am doing this.
Please give some suggestion.
Regards
wasim
On Mon, Jul 15, 2013 at 2:52 PM, pieper pie...@ifp.tuwien.ac.at wrote:
Dear Wasim,
I am
Why did you shift all atoms by 2 ???
Don't shift at all. (0 0 0)
What did you do in the vi ... step ???
In principle you would have to assign to each Ni whether it is spin-up
or dn
I don't know what you want to do.
If you want to simulate the AFM2 magnetic structure of NiO, use the
Dear Prof. peter Blaha
Thanks for your reply. I want to calculate U from constrained DFT and for
that I am going through the following example:
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
First I have made the structure of Nio.struct which is following:
NiO
F
I don't understand why you have deleted all the atoms ???
Keep them. All you should do is labelling the first Ni atom by Ni1.
When doing s, it is important that you do not shift the columns to the
right (use replace, not insert).
When doing the init_lapw, nn and the other programs will find
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