problems with magnetic LSDA+U calculation

Problems running VASP: crashes, internal errors, "wrong" results.


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loschen

problems with magnetic LSDA+U calculation

#1 Post by loschen » Mon May 22, 2006 1:39 pm

Hi,

in order to do magnetic DFT+U calculation I did try to reproduce the calculations on the antiferromagnetic (AF) NiO as given in one of the hands-on sessions available via the net. No problem for the simple LDA calculation (4_2_NiO), giving a mu_b exaclty as in the example calculation, but as soon as I try to do the AF LSDA+U calculation with the Dudarev approach (4_3_NiO), I get different results, even with the unchanged inputfiles downloaded from the vasp homepage.
For the magnetization I get a much to low/wrong value...:

# of ion s p d tot
----------------------------------------
1 -0.003 -0.002 0.234 0.228
2 0.003 0.001 -0.181 -0.177
3 0.001 -0.026 0.000 -0.025
4 0.001 -0.026 0.000 -0.025
------------------------------------------------
tot 0.002 -0.053 0.053 0.001

Does anyone has a clue what is going wrong?
(using vasp 4.6.19 on a an Intel Xeon system and also on a IBM PowerPC970)

Thanks in advance,

Christoph






<span class='smallblacktext'>[ Edited ]</span>
Last edited by loschen on Mon May 22, 2006 1:39 pm, edited 1 time in total.

support_vasp
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Re: problems with magnetic LSDA+U calculation

#2 Post by support_vasp » Wed Sep 04, 2024 1:56 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

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