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With VASPKIT the Fermi level has already been shifted to zero. You can change it in the .vaspkit file |
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Dear all:
I am a beginner in DFT calculations, and I am currently calculating the atomic adsorption energy of a metal surface using VASPsol (without net charge). During this process, I have encountered some problems, and I sincerely hope to have the opportunity to receive your help:
The following part of the standard output file:
RMM: 26 -0.220646307462E+03 0.15781E-05 -0.34110E-06 12622 0.455E-03
SOL: *** -0.13092E+01 0.40156E-01 -0.12691E+01 78
FERMI_SHIFT = 2.37591107405428
74 F= -.23291233E+03 E0= -.23291273E+03 d E =0.370234E-03 mag= 0.0000
Could anybody tell me whether the total energy of the system is -.23291273E+03, or -.23291273E+03 plus the numerical value of the SOL part (-0.13092E+01)?
After analyzing the LOCPOT file, the average potential map in the Z direction is as follows:
Assuming that the value corresponding to the platform region is 6 eV, the Fermi level displayed in the OUTCAR file is 2 eV, and the "FERMI_SHIFT" in the standard output file is 1.5 eV, is the work function Φ=6-(2+1.5)=2.5 eV?
By the way, when drawing DOS diagrams (for example, using vaspkit), Is E=0 in the DOS diagram the corrected Fermi level? Should I shift the entire image by the "FERMI_SHIFT" value when drawing the DOS?
I'm sorry for asking such silly questions, but I really wish I could get some advice.
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