Total drift
Posted: Wed Oct 18, 2006 9:11 pm
The total drift for a relaxation calculation (IBRION=1, ISIF=3) that I recently performed was larger than the maximum force that I specified by EDIFFG. After reading the VASP manual, I discovered that this is a problem. My questions are:
(1) What is the meaning of drift and how is it calculated?
(2) The manual states that, among other things, drift may be reduced by increasing the FFT grid and/or by increasing ENAUG to 4*ENCUT. I am currently using ENCUT=700 eV, and I have been told that my ENCUT value alone should eliminate any need to change either ENAUG or NG(X,Y,Z). Is this true?
(1) What is the meaning of drift and how is it calculated?
(2) The manual states that, among other things, drift may be reduced by increasing the FFT grid and/or by increasing ENAUG to 4*ENCUT. I am currently using ENCUT=700 eV, and I have been told that my ENCUT value alone should eliminate any need to change either ENAUG or NG(X,Y,Z). Is this true?