Last "e_0_energy" in vasprun.xml
Posted: Wed Aug 10, 2005 2:47 am
Hello,
There is a disagreement between "e_0_energy"s written in vasprun.xml.
Is this spec ?
I attach my calculation result of vasprun.xml by vasp 4.6.27 serial below.
The vasprun.xml is really useful. I like it.
Thank you,
<modeling>
<calculation>
<scstep>
<i name="e_fr_energy"> -43.37482438</i>
<i name="e_wo_entrp"> -43.37482438</i>
<i name="e_0_energy"> -43.37482438</i>
</energy>
</scstep>
</calculation>
</modeling>
<modeling>
<calculation>
<energy>
<i name="e_fr_energy"> -43.37482438</i>
<i name="e_wo_entrp"> -43.37482438</i>
<i name="e_0_energy"> 0.00000000</i>
</energy>
</calculation>
</modeling>
There is a disagreement between "e_0_energy"s written in vasprun.xml.
Is this spec ?
I attach my calculation result of vasprun.xml by vasp 4.6.27 serial below.
The vasprun.xml is really useful. I like it.
Thank you,
<modeling>
<calculation>
<scstep>
<i name="e_fr_energy"> -43.37482438</i>
<i name="e_wo_entrp"> -43.37482438</i>
<i name="e_0_energy"> -43.37482438</i>
</energy>
</scstep>
</calculation>
</modeling>
<modeling>
<calculation>
<energy>
<i name="e_fr_energy"> -43.37482438</i>
<i name="e_wo_entrp"> -43.37482438</i>
<i name="e_0_energy"> 0.00000000</i>
</energy>
</calculation>
</modeling>