[Wien] Anti-ferromagnetism in FeO

shamik chakrabarti Tue, 23 Jun 2020 07:28:23 -0700

Dear Wien2k users,
                              I want to simulate antiferromagnetism in FeO.
For that I have created a struct file (attached in the mail) in which the
nearest neighbour Fe are presented as inequivalent atoms. I have edited the
case.inst file and flip the spin of  nearest neighbour Fe atoms. I have
also added U = 5eV for all the Fe (4 in numbers) atoms. During volume
optimization I got the following error

 cycle 1 (Tue Jun 23 19:44:11 IST 2020) (40/99 to go)

>   lapw0   (19:44:11) 12.4u 0.1s 0:06.79 185.7% 0+0k 0+6072io 0pf+0w
>   lapw1  -up   -orb   (19:44:18) 42.8u 20.6s 0:24.38 260.2% 0+0k
0+41480io 0pf+0w
>   lapw1  -dn   -orb   (19:44:42) 44.7u 19.3s 0:19.66 326.1% 0+0k
0+41440io 0pf+0w
>   lapw2 -up       -orb (19:45:02) 0.0u 0.0s 0:00.02 300.0% 0+0k 0+8io
0pf+0w
error: command   /usr/local/Wien2k/lapw2 uplapw2.def   failed

>   stop error

The case.output2up & case.scf2up are empty.

Thanks in advance.

with regards,
-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

FeO_V.struct
Description: Binary data

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20248.html