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Thank you Dr. Blaha</div>
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It worked fine.</div>
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Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <peter.blaha@tuwien.ac.at><br>
<b>Enviado:</b> sábado, 3 de febrero de 2024 02:47 a. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Asunto:</b> Re: [Wien] NbNiO3 antiferromagnetic</font>
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<div class="PlainText">Hi,<br>
<br>
I can confirm the problem. It is funny that this has never been reported <br>
before.<br>
<br>
The reason for the crash is that the program orb requires the atoms <br>
sorted in ascending order. The init_orb script gives:<br>
<br>
1 4 0 nmod, natorb, ipt<br>
PRATT 1.0<br>
1 1 3 index of atom, number of l, l<br>
8 1 3 index of atom, number of l, l<br>
2 1 2 index of atom, number of l, l<br>
3 1 2 index of atom, number of l, l<br>
...<br>
<br>
but in order to work properly it should be<br>
<br>
1 4 0 nmod, natorb, ipt<br>
PRATT 1.0<br>
1 1 3 index of atom, number of l, l<br>
2 1 2 index of atom, number of l, l<br>
3 1 2 index of atom, number of l, l<br>
8 1 3 index of atom, number of l, l<br>
...<br>
<br>
Edit case.indm and inorb and sort the atoms properly (don't forget also <br>
to sort the U values).<br>
<br>
PS: rm *.dmat* *.vorb*<br>
<br>
Regards<br>
<br>
<br>
<br>
<br>
Am 03.02.2024 um 03:31 schrieb delamora:<br>
> Dear WIEN2k users;<br>
> I am calculating NdNiO3<br>
> I did a ferromagnetic calculation without any problems.<br>
> I wanted to calculate the antiferromagnetic case, so I splited the 4 Nd <br>
> positions into 2 up and 2 dn, and when I ran the system, I had a problem;<br>
> In the second cycle, when the 'orb -up' was executed, the system <br>
> stopped, and I found that NdNiO3.vorbup contained only 1 line, when it <br>
> should have many lines.<br>
> Any suggestion?<br>
> <br>
> Pablo<br>
> <br>
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<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: peter.blaha@tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a><br>
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