Re: [Wien] FeO

2013-08-08 Thread tran
Hi, If you are considering the ground-state of FeO which is antiferromagnetic (AFII) you need a unit cell which contains two formula units. I attached such a struct file. It would be good to try to understand it. F. Tran On Thu, 8 Aug 2013, Antonio Vanderlei dos Santos - Fisica wrote: dear u

[Wien] FeO

2013-08-08 Thread Antonio Vanderlei dos Santos - Fisica
dear users I'm working with the oxide FeO. Could someone tell me the unitary cell of this compound. Dr Antonio ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] FeO Fe2O3 LDA+U

2008-09-03 Thread pf.g...@imr.tohoku.ac.jp
Dear Peter? I want calculate the EELS of FeO and Fe2O3, after I search in the list, I know I should edit the FeO.damtdn to get a gap in FeO, but I didn't know how to change the occpied: FeO.damtdn: "1 atom density matrix 2 0.00