Re: [Wien] NbNiO3 antiferromagnetic
Thank you Dr. Blaha It worked fine. Pablo De: Wien en nombre de Peter Blaha Enviado: sábado, 3 de febrero de 2024 02:47 a. m. Para: wien@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 0nmod, 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 0nmod, 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 > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 0nmod, 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 0nmod, 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] NbNiO3 antiferromagnetic
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 NdNiO3.struct Description: NdNiO3.struct NdNiO3.inorb Description: NdNiO3.inorb NdNiO3.vorbup Description: NdNiO3.vorbup ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
