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>
Last "e_0_energy" in vasprun.xml
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Last "e_0_energy" in vasprun.xml
Last edited by atogo on Wed Aug 10, 2005 2:47 am, edited 1 time in total.
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Last "e_0_energy" in vasprun.xml
e_0_energy is written with different arguments during a VASP run:
1)
during the electronic scf steps,
it denotes the total energy without the entropy contribution
2)
at the end of a ionic step, it denotes the entropy contribution itself
(which is 0 in your case).
1)
during the electronic scf steps,
it denotes the total energy without the entropy contribution
2)
at the end of a ionic step, it denotes the entropy contribution itself
(which is 0 in your case).
Last edited by admin on Fri Oct 07, 2005 12:59 pm, edited 1 time in total.
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- Newbie
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Last "e_0_energy" in vasprun.xml
Thank you.
Last edited by atogo on Mon Oct 17, 2005 2:34 am, edited 1 time in total.