<p>Dear [Recipient],</p><p>Thank you for your prompt and insightful response to my
previous inquiry. Your expertise has been truly enlightening! I have three more
questions that I would like to ask for your guidance on:</p><p style="text-indent: -18pt;">1.<span style="font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-kerning: auto; font-optical-sizing: auto; font-feature-settings: normal; font-variation-settings: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman";">
</span>I did not explicitly use the dipole and electric
field corrections in my VASP calculations, but I did enable VASPSol. Does
VASPSol come with built-in dipole and electric field correction capabilities?</p><p style="text-indent: -18pt;">2.<span style="font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-kerning: auto; font-optical-sizing: auto; font-feature-settings: normal; font-variation-settings: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman";">
</span>Similarly, when calculating a charged slab using
the SCCS implicit solvent model in CP2K, the Hartree potential is indeed
flattened in the vacuum region. However, the work function calculated using
this method differs significantly from the results obtained using VASP. What
could be the reason for this discrepancy?</p><p style="text-indent: -18pt;">3.<span style="font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-kerning: auto; font-optical-sizing: auto; font-feature-settings: normal; font-variation-settings: normal; font-stretch: normal; font-size: 7pt; line-height: normal; font-family: "Times New Roman";">
</span>Could you please provide me with the dipole
correction statement for CP2K?</p><p>Thank you in advance for your help, and I look forward to
your response.</p><p>
<span style="font-size: 11pt; line-height: 107%; font-family: Calibri, sans-serif;">Best regards,</span><br /></p><p><span style="font-size: 11pt; line-height: 107%; font-family: Calibri, sans-serif;">Ling Chen</span></p><div><div dir="auto">On Saturday, April 8, 2023 at 7:55:51 AM UTC+10 Lucas Lodeiro wrote:<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Hi,<div><br /></div><div>About the vacuum level, when a charged system is calculated, the charges in the slab system interacts with the replica in the "non-periodic" direction, creating a electric field itself and making the Hartree potential non plane in the vacuum zone... this also happens sometimes for neutral slab systems with dipoles into the slab or on the surfaces which do not cancel each other. In VASP there are dipoles and electric field corrections to accomplish this task without this effect maintaining the 3D periodicity... I guess you are using those in your VASP calculations. In CP2K AFAIK there is dipole corrections, but do not remember if there is electric field correction, but here there is the possibility to turn off the periodicity of the cell in the "non-periodical" direction of the slab, maybe this is the way you need to go.</div><div><br /></div><div>Regards - Lucas</div></div><br /><div></div><div><div dir="ltr">El vie, 7 abr 2023 a las 18:38, ling chen (<<a href="" rel="nofollow">ling...@adelaide.edu.au</a>>) escribió:<br /></div></div><div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Experts,<div><br /></div><div>I am currently working on calculating the work function of a
system and have encountered a few challenges that I would appreciate your
insights on.<br /></div><div>
<p>For the zero-charge system, my current method involves
calculating the Hartree energy, taking the value in the vacuum region (usually
a horizontal line, as shown in the attached figure), and subtracting the Fermi
energy obtained from the .out file. This approach yields results that agree
well with those obtained using VASP. </p>
<p> However, when dealing with charged systems, such as
charge = -2, the Hartree energy in the vacuum region becomes a diagonal line
(as shown in the attached figure). Using the average value and subtracting the
Fermi energy results in a significant discrepancy compared to the VASP calculations.
It has been suggested that I use the SCCS implicit water model to stabilize the
vacuum energy level, which does indeed restore the horizontal line in the
Hartree energy. However, the calculated work function deviates even further
from the VASP results.</p>
<p>I am unsure about the cause of this discrepancy and would
like to inquire if you have any recommendations for calculating the work
function in charged systems. Additionally, I have noticed that the work
function calculation is significantly influenced by the CUTOFF and REL_CUTOFF
parameters in MGRID. What values would you suggest to be appropriate for these
parameters? </p>
<p> I would be grateful for your expertise in addressing
these concerns. Thank you in advance for your time and assistance. </p><p>Kind Regards,</p><p><img alt="Screenshot 2023-04-08 073641.png" width="460px" height="271px" src="cid:8548158c-287c-446d-bfb5-0bfc9da8be41" /><img alt="Screenshot 2023-04-08 073716.png" width="466px" height="253px" src="cid:a48cb721-da69-4e14-975c-65fbef7de58d" />Ling Chen</p></div>
<p></p></blockquote></div><div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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