[Pw_forum] The cell blowing up in MD simulation

Paolo Giannozzi giannozz at democritos.it
Thu Sep 13 10:22:56 CEST 2012

On Wed, 2012-09-12 at 15:33 -0700, Tian Lan wrote:

> I expected a good structure from scf calculation should more or less
> agree with the MD run.  

it does. First of all, you should verify that you can get the same
energy (within numerical noise, and not forgetting the Ha to Ry
conversion) with pw.x and cp.x (beware the different defaults 
for atomic positions in input). In the latter case, just perform
an electronic minimization at fixed atoms.

Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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