vaspsol setting for the enhanced sampling about vaspsol

[ericfonseca95]

Hello,

VASPsol does calculate forces within solvation.F . Have you verified VASPsol is running in your calculations? In the OSZICAR you should see a "SOL :" line indicating when VASPsol is called.
If you provide the INCAR and OUTCAR/OSZICAR for your calculation I may be able to help further.

Sorry for the delayed response!
Eric

[caohao001]

Dear Dr. Eric, Thanks for your reply! I checked the OSZICAR and the  "SOL" could be found during SCF calculations. I set three keywords on INCAR for screening the charged surface, which are "LSOL", "EB_k" and "LAMBDA_D_K". The INCAR and OSZICAR for constrained md sampling are uploaded in the attachment, and I would be very grateful for your help！ I also have a question about the simulation box. Is it that the vacuum layer on model is essential for using the vaspsol? In this calculation, I set the liquid layer (explict water molecules) above the surface and no vacuum layer is reserved. Best wishes, Hao Cao

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------------------ 原始邮件 ------------------ 发件人: "henniggroup/VASPsol" ***@***.***>; 发送时间: 2022年4月8日(星期五) 晚上9:28 ***@***.***>; ***@***.******@***.***>; 主题: Re: [henniggroup/VASPsol] vaspsol setting for the enhanced sampling (Issue #63) Hello, VASPsol does calculate forces within solvation.F . Have you verified VASPsol is running in your calculations? In the OSZICAR you should see a "SOL :" line indicating when VASPsol is called. If you provide the INCAR and OUTCAR/OSZICAR for your calculation I may be able to help further. Sorry for the delayed response! Eric — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: ***@***.***>

[ericfonseca95]

Hi Hao,

Sorry for the late response.

In a surface calculation, the vacuum layer is necessary to ensure the electrostatic potential calculated by VASPsol goes to zero. Without ensuring the potential goes to zero, the FERMI_SHIFT correction will not be calculated correctly, as well as, the work function.

Eric