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?
Shinya Tsukamoto
National Institute of Advanced Inducturial Science
and Technology
(AIST), Japan
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