VASP Vs VASPSol Results

[msaad2222]

Hello,
I was trying to use VASPsol without turning on the solvation model to make a calculation in vacuum and I was surprised when I found that the results are not identical. What could be the reason for this?
Here is an example:
VASPsol: 20 F= -.72524501E+03 E0= -.72523124E+03 d E =-.290700E-01 mag= 173.1851
VASP: 20 F= -.72518891E+03 E0= -.72517537E+03 d E =-.695574E-01 mag= 173.2603

[rhennig]

What do you mean exactly by running VASPsol without turning solvation on? What are your INCAR flags for VASPsol? Get Outlook for iOS<https://aka.ms/o0ukef>

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________________________________ From: msaad2222 ***@***.***> Sent: Saturday, December 7, 2024 9:59:52 PM To: henniggroup/VASPsol ***@***.***> Cc: Subscribed ***@***.***> Subject: [henniggroup/VASPsol] VASP Vs VASPSol Results (Issue #101) [External Email] Hello, I was trying to use VASPsol without turning on the solvation model to make a calculation in vacuum and I was surprised when I found that the results are not identical. What could be the reason for this? Here is an example: VASPsol: 20 F= -.72524501E+03 E0= -.72523124E+03 d E =-.290700E-01 mag= 173.1851 VASP: 20 F= -.72518891E+03 E0= -.72517537E+03 d E =-.695574E-01 mag= 173.2603 — Reply to this email directly, view it on GitHub<#101>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ACCOT2X4DQP2LBNCNXRRC232EOY2RAVCNFSM6AAAAABTGZCYICVHI2DSMVQWIX3LMV43ASLTON2WKOZSG4ZDIOJRHE3TEMQ>. You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>