[Wien] Outputst

[عبدالرزاق خيرالدين]

Thank you.

في الأربعاء، 28 أفريل 2021 03:07 Laurence Marks <laurence.marks at gmail.com>
كتب:

> The reference state is always the lowest energy state at STP. Hence for Ar
> it is isolated atoms in the gas, O2 the molecule and Na the solid.
>
> Case.outputst has isolated atom energies, but they cannot be used for
> calculations of formation enthalpy etc. You have to calculate the
> appropriate reference state energy using parameters that match you
> calculations for the compounds of interest.
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Tue, Apr 27, 2021, 18:36 عبدالرزاق خيرالدين <aalarrkh at gmail.com> wrote:
>
>> Hi, the "case.outputst" file containing "TOTAL ENERGY (RYD)" for all
>> atoms of studied compoud. So, Is it the energy of "atom" in the solid or
>> the gaseous state? which is used to calculate the formation enthalpy or
>> cohesive energy, respectively.
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