PSTRESS setting
Posted: Thu Feb 16, 2012 11:05 am
Hi All,
The default pressure is zero without setting PSTRESS in INCAR file, but after the calculation, the external pressure in OUTCAR is not small enough like zero, usually like 1KB or higher. So can I say my calculation is still under zero pressure? How to explain the external pressure is not zero? Thanks.
The default pressure is zero without setting PSTRESS in INCAR file, but after the calculation, the external pressure in OUTCAR is not small enough like zero, usually like 1KB or higher. So can I say my calculation is still under zero pressure? How to explain the external pressure is not zero? Thanks.