Hi,
I am implementing vdW correction in vasp5.2.11, using GGA-PBE. I only specify in my INCAR LVDW= .TRUE. and the parameters I let them by default.
In my OUTCAR, I have the T.E, and a Estimated vdW energy of -0.00098 eV. What surprise me is that the total energies in the OUTCAR and in the OSZICAR are identical, always, and should be changed a bit, isn't it? at least in the fourth decimal.
Could anybody tell me what I am doing wrong?
Thank you,
vdW question
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mispcs
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vdW question
Last edited by mispcs on Tue Nov 15, 2011 4:39 pm, edited 1 time in total.
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admin
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vdW question
Your OSZICAR should look like this:
RMM: 8 -0.357962381972E+03 0.46278E-06 -0.16285E-06 470 0.287E-03 0.290E-03
RMM: 9 -0.357962381904E+03 0.67947E-07 -0.33464E-07 391 0.148E-03
1 F= -.35976466E+03 E0= -.35976466E+03 d E =-.359765E+03 mag= 4.0000
In line RMM: 9 the TE is not corrected and in the next line
1F=...
the TE is vdW corrected (the correction makes the TE always more negative).
RMM: 8 -0.357962381972E+03 0.46278E-06 -0.16285E-06 470 0.287E-03 0.290E-03
RMM: 9 -0.357962381904E+03 0.67947E-07 -0.33464E-07 391 0.148E-03
1 F= -.35976466E+03 E0= -.35976466E+03 d E =-.359765E+03 mag= 4.0000
In line RMM: 9 the TE is not corrected and in the next line
1F=...
the TE is vdW corrected (the correction makes the TE always more negative).
Last edited by admin on Tue Nov 15, 2011 6:31 pm, edited 1 time in total.
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mispcs
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vdW question
Yes, this is the case.
Thank you very much.
Thank you very much.
Last edited by mispcs on Tue Nov 15, 2011 7:31 pm, edited 1 time in total.