effect of solvent

[GhadaEmamKhedr]

is there any tutorial for vaspsol? i am using vasp 5.4 for vacuum system. i want to study effect of solvent. i tried to do it for water molecule in 15 angestrom box. first i calculated it in vacuum by using INCAR containing these tags PREC = Normal
ENCUT = 400
ALGO = Fast
LREAL = Auto
ISMEAR = 0
SIGMA = 0.05
ISYM = 0
LWAVE = T
LCHARG = F
LSOL = .FALSE
then i copied the WAVECAR and CONTCAR as POSCAR for solvation calculation by using INCAR containing these tags ALGO = Fast
LREAL = Auto
ISMEAR = 0
SIGMA = 0.05
ISYM = 0
LWAVE = F
LCHARG = F
LSOL = .TRUE.
but i got very small difference in energy about-0.00000182 but it should be -0.3. i dont know where is the mistake. i didnt notice any effect for solvation. are there any videos or tutorial for vaspsol?

[Nwu-LBotha]

I have been looking for a few weeks and have not found any except from the Brookhaven national laboratory.(https://wiki.bnl.gov/CFN-Computation/images/9/95/Tutorial7.pdf).

[Nwu-LBotha]

   N       E                     dE             d eps       ncg     rms          rms(c)

SOL: 1 -0.27360E+00 0.31142E-01 -0.24246E+00 109
DAV: 1 -0.145472954643E+02 -0.14547E+02 -0.71115E-01 24 0.482E+00 0.695E-01

[GhadaEmamKhedr]

No, I don't have anything in the oszicar that indicates that sol occurs. Only DAV appears for me no SOL appears at all

[Nwu-LBotha]

Then your issue may be the same as mine. I have checked all three examples from VaspSol and all of them include Sol in the OSZICAR.ref file. This may require some updating of your VaspSol software to accommodate for vasp 5.4 and adding the module to your script. So far I have not managed to fix this and will have to contact my HPC support.

[GhadaEmamKhedr]

Thank you very much for your reply 😊

[Nwu-LBotha]

I hope it helps since it took me too long to notice why my values were not comparable. I will let you know If I am able to resolve my issue.