[DFTB-Plus-User] Pressure in DFTB

rajak rajak rajak.karun at gmail.com
Mon Jun 9 10:21:48 CEST 2014


Dear Sir,

I am new to DFTB software. Recently, I am using DFTB+ to optimize the
structure of GaAs. However, the pressure after the calculation converge is
very large, on the order of 10e9 Pa. I set the convergence criteria of
force to 1e-4 and use latticeopt. Does that mean I need to use a smaller
criteria? thank you sir.

Rajak
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