Positive adsorption energy

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duccoi
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Positive adsorption energy

#1 Post by duccoi » Thu Jun 10, 2021 10:00 am

Hi,
I would like to ask for advice on my set-up file. I want to test the adsorption value of Li on graphene. In previous research, they obtained a negative value. I used 4x4x1 monolayer graphene (32 atoms) and added 1 Li, and 11x11x3 k-point mesh but I got positive adsorption energy. Following is my INCAR file. Any help is appreciated.
https://www.sciencedirect.com/science/a ... 3217336334
===========================
SYSTEM = C_4
ISTART = 2
NCORE = 8
LREAL= Auto
ISPIN = 2
IALGO = 48
ICHARG = 1
LMAXMIX= 4
LORBIT = 10
ENCUT = 520 eV
LSCALAPACK = .FALSE.
LASPH = .TRUE.
LUSE_VDW = .TRUE.
AGGAC = 0.0000
GGA = ML
Zab_vdW = -1.8867
IVDW = 12
ISMEAR = 0
SIGMA = 0.1
NELMIN = 3
NELM = 60
EDIFF = 1E-05
ISIF = 3
NSW = 60
IBRION = 1
POTIM = 0.1
EDIFFG = -1E-02
===========================
Total energy from OSZICAR:
===========================
27 F= -.24731412E+03 E0= -.24730255E+03 d E =-.811835E-05 mag= 0.1859

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