Thank You Mr graeme.
Do you mean that the VTST script is not working for cluster like Fe_13 etc?
I am using the script to extract information from my OUTPUT, especially for DOS and PDOS calculation.
Am I wrong?
Thanks in advance,
Anteneh
Search found 2 matches
- Tue Aug 06, 2013 2:15 pm
- Forum: VTSTTools
- Topic: HOMO-LUMO/Spin Gap
- Replies: 3
- Views: 13071
- Fri Aug 02, 2013 11:22 pm
- Forum: VTSTTools
- Topic: HOMO-LUMO/Spin Gap
- Replies: 3
- Views: 13071
HOMO-LUMO/Spin Gap
Hi, I'm a new user of VASP . I have question that confuse me. 1) I want to calculate spin-gap. So I chose for majority channel(HOMO E = -3.8066, LUMO E = -3.3506) and minority channel (HOMO E = -3.6543, LUMO E = -3.5312) from the output shown below, Am I correct? Here is my OUTPUT. I got the followi...