UT theoretical chemistry code forum

Dear Graeme, Sorry for a late reply! Here is what I get from OUTCARs using "grep 'configuration has the point symmetry' OUTCAR": 1) VASP(ISYM=2): The static configuration has the point symmetry O_h . The dynamic configuration has the point symmetry O_h . The static configuration has the po...

Dear Graeme, Thank you for reply! I tried ISYM=0, and it didn't entirely work -- the calculation stopped after 4 ionic steps, reporting that required accuracy was reached. I found a solution to this problem by searching the forum -- one has to put a very small value (say, 1.0e-16) of EDIFFG in the I...

Dear Developers, I would like to report a problem I faced with, trying to calculate frequencies using the VTST code v3.0c and v3.0d linked to VASP v5.3.3. I tried to compare frequencies calculated using finite displacement method as implemented in: 1) the VASP code (IBRION=5, NFREE=1), and 2) the VT...

Dear Graeme,

I've just tried VASP 5.3.3 + VTST 3.0c -- the "KPAR!=1" problem seems to be unresolved so far.
Could we hope to get a fix in the near future?

Best regards,
Maxim.