Dear VASP Users,
After running a test run with MP2 in VASP5.3.5, only the MP2 correlation energy is printed out. The DOSCAR is not updated so it is not clear how the band gap is affected by MP2. Is is possible to get the DOS with MP2 in VASP? It also appears that volume relaxation is not possible with MP2. Is that correct?
Thank you,
Vahid
Density of electronic states within MP2
Moderators: Global Moderator, Moderator
-
Vahid Askarpour
- Newbie
- Posts: 29
- Joined: Sat Sep 27, 2008 5:35 pm
- Location: Halifax, Canada
-
Vahid Askarpour
- Newbie
- Posts: 29
- Joined: Sat Sep 27, 2008 5:35 pm
- Location: Halifax, Canada
Re: Density of electronic states within MP2
Any suggestions would be appreciated.
Vahid
Vahid
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Re: Density of electronic states within MP2
DOS and volume relaxation with MP2 is not implemented. A working version of the MP2 code was used
only to calculate HOMO and LUMO levels of several large gap semiconductors (JCP130(2009)184103 and
JCP133(2010)074107).
only to calculate HOMO and LUMO levels of several large gap semiconductors (JCP130(2009)184103 and
JCP133(2010)074107).
-
Vahid Askarpour
- Newbie
- Posts: 29
- Joined: Sat Sep 27, 2008 5:35 pm
- Location: Halifax, Canada
Re: Density of electronic states within MP2
Thank you for this clarification. I also found the Ph.D. dissertation of Andreas Gurneis which deals with how to find the band gap within MP2.
Vahid
Vahid