[Pw_forum] Total Energy

Максим Арсентьев ars21031960 at gmail.com
Thu Aug 24 16:31:31 CEST 2017

This means the initial stucture which you put into pwscf is far from
equilibrium and the program equlibrates if
Howether a big difference is often the case even if you put
crystallographic data into the input file: the DFT relaxed coordinates
usually differ from experimental.
It is always happen so do not worry
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