[Wien] NbNiO3 antiferromagnetic

[delamora]

Thank you Dr. Blaha
It worked fine.

Pablo
________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <peter.blaha at tuwien.ac.at>
Enviado: sábado, 3 de febrero de 2024 02:47 a. m.
Para: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] NbNiO3 antiferromagnetic

Hi,

I can confirm the problem. It is funny that this has never been reported
before.

The reason for the crash is that the program   orb  requires the atoms
sorted in ascending order. The init_orb script gives:

  1 4 0        nmod, natorb, ipt
PRATT   1.0
1  1 3      index of atom, number of l, l
8  1 3      index of atom, number of l, l
2  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
...

but in order to work properly it should be

  1 4 0        nmod, natorb, ipt
PRATT   1.0
1  1 3      index of atom, number of l, l
2  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
8  1 3      index of atom, number of l, l
...

Edit case.indm and inorb and sort the atoms properly (don't forget also
to sort the U values).

PS: rm *.dmat* *.vorb*

Regards




Am 03.02.2024 um 03:31 schrieb delamora:
> Dear WIEN2k users;
> I am calculating NdNiO3
> I did a ferromagnetic calculation without any problems.
> I wanted to calculate the antiferromagnetic case, so I splited the 4 Nd
> positions into 2 up and 2 dn, and when I ran the system, I had a problem;
> In the second cycle, when the 'orb -up' was executed, the system
> stopped, and I found that NdNiO3.vorbup contained only 1 line, when it
> should have many lines.
> Any suggestion?
>
> Pablo
>
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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