Comments (3)
dhossain5056
commented on August 14, 2024
I have almost similar questions-
- As VASPsol printed exactly same value of vacuum_energy but opposite sign, how do i calculate work function now? will it be like, Work_Function = -Fermi_shift-fermi_energy ? Is this correct?
- Also, How do we consider Energy correction for various charges (q). Will it be like this, F(q) = E_DFT(q) - qFermi_Energy
or will it be F(q) = E_DFT(q) - qwork_function, or F(q) = E_DFT(q) - q*fermi_shift?
I appreciate your valuable answer. Thanks.
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dhossain5056
commented on August 14, 2024
Someone please give me some feedback @rhennig @admin
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ericfonseca95
commented on August 14, 2024
Please see #61.
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Related Issues (20)
- 1. Free Energy or Energy calculated at T=0 K in the OUTCAR calculated using VASPsol. HOT 1
- Potential vs z calculated using VASPsol? HOT 3
- Unable to build VASP 5.4.4 with new Intel OneAPI compilers, mpi mkl HOT 1
- Water molecules at the intersection of implicit and explicit solvents behave abnormally HOT 3
- How to set the parameters in the isolated system of charged adsorbates? HOT 1
- Speed of solvation step with VASPsol HOT 1
- clear
- Fermi energy changes with the value of parameter NC_K
- VASPsol for solid-solid interfaces HOT 1
- How to get the profile of dielectric constant HOT 1
- add topic tags
- requesting pbz_patch_541 patch file
- VASPsol Patch File for VASP 6.4.3 HOT 1
- Will the uniform background charge be turned off after introducing VASPsol for charged slabs? HOT 2
- requesting pbz_patch_5.4.4 patch file
- VASP sol patch file for VASP 6.4 HOT 1
- Issue with optimization with vaspsol with EMIM (EB_K=8.81) HOT 2
- The change of EFERMI_ref in VASPsol++ has no effect on the calculation results HOT 1
- optimization of molecule with vaspsol
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