[Wien] NbNiO3 antiferromagnetic

delamora delamora at unam.mx
Sat Feb 3 03:31:58 CET 2024


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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