[Pw_forum] entropy calculation of Mg(OH)2 and Ca(OH)2.
s.tsukamoto at aist.go.jp
Tue Aug 12 15:02:49 CEST 2014
Dear all,, I would like to thermodynamic properties like entropy, free
energy, zero point energy by using QHA. However, after the phonon
calculation is successfully finished, the
QHA module does not provide correct results. The entropy of MgO and CaO is
correct, but the calculated entropy of Mg(OH)2 and Ca(OH)2 is too small or
NaN. Could someone help me?
National Institute of Advanced Inducturial Science
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