[CP2K-user] [CP2K:18197] CP2K BUCKMORSE

[Krack Matthias]

Hi

There are few things which should be corrected in your input:

  *   Add the CORE_CHARGE -5.38 and +0.83 for Ce and O in the &SHELL sections (see one my previous replies)
  *   Remove the SCALED keyword in the &COORD section, because you specify real coordinates and not scaled ones
  *   Use MULTIPLE_UNIT_CELL in &CELL and &TOPOLOGY sections. I suggest at least 4x4x4 cells because of the RCUT 10.4 A which implies a reasonable cell edge length of at least 20.8 A to avoid self interactions. GMAX has to increase correspondingly.
Optionally, I would also

  *   drop the keywords KEEP_* to allow for a unconstrained relaxation
  *   LBGFS could be used instead of CG as OPTIMIZER
  *   drop the &CHARGE sections

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of elephant gogogo! <qumingzizhemenan at gmail.com>
Date: Monday, 12 December 2022 at 15:39
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:18183] CP2K BUCKMORSE
ok, this is the potential reference. And please find the input file  in the attachment. My material is ceo2, I just revise the input file from the example CrO2 in the test folder.
[cid:44745356-e96b-4f2c-b669-e80c2e7ecb88]
在2022年12月12日星期一 UTC+1 15:14:21<Matthias Krack> 写道：
It means that your input is still wrong.
I suggest that you provide the reference for the CeO2 force field for which you want to create a CP2K input file and your current input file.

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of elephant gogogo! <qumingzi... at gmail.com>
Date: Monday, 12 December 2022 at 14:47
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:18180] CP2K BUCKMORSE
Thank you a lot, it really helps. But I have met another problem by using williams potential, I have found such sentences in LocalLog files, could you please tell me, what is it mean?
[https://groups.google.com/group/cp2k/attach/d094c067fe07c/1031670852659_.pic.jpg?part=0.1&view=1]
在2022年12月12日星期一 UTC+1 14:01:20<Matthias Krack> 写道：
Yes, if there is a c value given for each atomic kind, just multiply the corresponding values for each pair interaction.

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of elephant gogogo! <qumingzi... at gmail.com>
Date: Monday, 12 December 2022 at 13:00
To: cp... at googlegroups.com <cp... at googlegroups.com>
Subject: Re: [CP2K:18177] CP2K BUCKMORSE
Thank you Matthias, but in the literature, it shows also double c, so I just calculate each c1*c2 and set it as c, is ist correct?

Krack Matthias <matthia... at psi.ch> 于2022年12月12日周一 11:11写道：
Hi

Q1: That’s most likely a typo in the paper, i.e. the exponent in the denominator is missing.
Q2: No need to do so, if my reply to Q1 is right.
Q3: Usually, FF summands have a “mol” unit with integer exponents. Most likely, you have a product of two atomic parameters in a term which causes a mol^(1/2) unit for that parameter.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of elephant gogogo! <qumingzi... at gmail.com>
Date: Monday, 12 December 2022 at 10:41
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:18175] CP2K BUCKMORSE
Dear CP2K users,

Question 1:
recently, I have found such potential in the literature:

[https://groups.google.com/group/cp2k/attach/d055001708067/1001670510231_.pic.jpg?part=0.1&view=1]
It's very similar to the BUCKMORSE potential in the cp2k. But the term in the red circle is a little different,[https://groups.google.com/group/cp2k/attach/d055001708067/1021670837699_.pic.jpg?part=0.2&view=1]
This term is dipole induced dipole dispersion potential based on the van der Waals interactions. So how could I deal with it?

Question 2:
I have use the GENPOT to write it by myself, but it also shows a mistake, please find it in the attachment.

Question 3:
How could I set such unit mol^1/2, in the cp2k, it shows it must be a integer.

Thank you very much!
Best Regards
Y
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1454b0fc-13e9-4ed7-a6b3-6db997aa7359n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/1454b0fc-13e9-4ed7-a6b3-6db997aa7359n%40googlegroups.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB08278AB35E64E3E6A96AB676F4E29%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM<https://groups.google.com/d/msgid/cp2k/ZRAP278MB08278AB35E64E3E6A96AB676F4E29%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAEB9i%3DV4QL02xw-7Q-PcwnSycd7WJbtwDSFLtpL%2BaPraTgh%3D%3DQ%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAEB9i%3DV4QL02xw-7Q-PcwnSycd7WJbtwDSFLtpL%2BaPraTgh%3D%3DQ%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3d25fd65-9a81-4157-8622-cf48929d63fdn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/3d25fd65-9a81-4157-8622-cf48929d63fdn%40googlegroups.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/0b4d4a11-7659-4125-8586-7a411cf1bcccn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/0b4d4a11-7659-4125-8586-7a411cf1bcccn%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827AD5F4F54AA84CB3CE4CCF4E09%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221214/a5f6acdc/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1041670855585_.pic.jpg
Type: image/png
Size: 108583 bytes
Desc: 1041670855585_.pic.jpg
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221214/a5f6acdc/attachment-0001.png>