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On 05/29/2011 05:51 AM, Amin Torabi wrote:
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cite="mid:BANLkTi=d+mjVYpm6u1=5Zbv7MR32g334=g@mail.gmail.com"
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<pre wrap="">Dear all,
When I use bfgs algorithm for ion_dynamics in vc-relax calculation, the
enthalpy is calculated and can be found in the output file. However, it
seems that no enthalpy information is provided when damped dynamics are
used. Why is it so?
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I think that what is printed as Etot is actually Enthalpy in the
case of P/=0<br>
stefano<br>
-<br>
Stefano de Gironcoli - SISSA and DEMOCRITOS<br>
<br>
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cite="mid:BANLkTi=d+mjVYpm6u1=5Zbv7MR32g334=g@mail.gmail.com"
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<pre wrap="">
Thanks in advance,
Amin
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