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Posted: **Tue Jan 20, 2015 12:31 pm**

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

Posted: **Wed Jan 21, 2015 1:49 pm**

Any suggestions would be appreciated.
Vahid

Posted: **Mon Jan 26, 2015 1:52 pm**

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).

Posted: **Mon Jan 26, 2015 11:01 pm**

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

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Density of electronic states within MP2

Density of electronic states within MP2

Re: Density of electronic states within MP2

Re: Density of electronic states within MP2

Re: Density of electronic states within MP2