default for kpoints
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Benedikt Schier
Oct 17, 2023, 4:59:46 AM10/17/23
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Dear Cp2k Group,
I am new to cp2k and currently working on a project where I have to use it. I am using cp2k 6.1 because I have a modified implementation of it that was not done for newer versions. I wanted to ask what exactly the default procedure is when I do not specify anything in the kpoint section. I always thought the default is simply one kpoint at the gamma point but when I explicitly defined the kpoint section with one kpoint at the gamma point, some features (like OT) got disabled which are available in the default case. So what exactly is the default when I do not define the Kpoints section?
I am new to cp2k and currently working on a project where I have to use it. I am using cp2k 6.1 because I have a modified implementation of it that was not done for newer versions. I wanted to ask what exactly the default procedure is when I do not specify anything in the kpoint section. I always thought the default is simply one kpoint at the gamma point but when I explicitly defined the kpoint section with one kpoint at the gamma point, some features (like OT) got disabled which are available in the default case. So what exactly is the default when I do not define the Kpoints section?
Thanks in advance.
Best regards,
Benedikt Schier
Benedikt Schier
Krack Matthias
Oct 17, 2023, 5:36:19 AM10/17/23
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Dear Benedikt
CP2K performs Gamma point only calculations by default.
Best
Matthias
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Benedikt Schier
Oct 20, 2023, 4:56:43 AM10/20/23
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Dear Matthias,
thank you very much for your answer, but this confuses me then. In the default case I can use OT but as soon as I define a KPOINTS section with the scheme gamma of the size 1x1x1 I can not use the OT section anymore. When Gamma point only calculations are the default, then why does cp2k behave differently as soon as I explicitly state that I want to use Gamma point calculations in the input file? Another question would be: why is there an option in the Kpoints section to use SCHEME GAMMA which behaves differently compared to the default without this option set. You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
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Jürg Hutter
Oct 20, 2023, 5:18:52 AM10/20/23
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Hi
The non-k-point code uses the Gamma point and enforces real orbitals.
OT is only implemented for this set of options.
The k-point code uses diagonalization for all settings. The Gamma point
option uses by default also complex orbitals (but real orbitals can be
enforced with a keyword). This option allows for a convenient way of
debugging and testing. For production runs with Gamma point only
one shouldn't use the k-point option.
PS: There are some internal technical differences between the 'two' Gamma
point options.
regards
JH
________________________________________
To: cp...@googlegroups.com
Subject: Re: [CP2K:19398] default for kpoints
Dear Matthias,
thank you very much for your answer, but this confuses me then. In the default case I can use OT but as soon as I define a KPOINTS section with the scheme gamma of the size 1x1x1 I can not use the OT section anymore. When Gamma point only calculations are the default, then why does cp2k behave differently as soon as I explicitly state that I want to use Gamma point calculations in the input file? Another question would be: why is there an option in the Kpoints section to use SCHEME GAMMA which behaves differently compared to the default without this option set.
Best regards,
Benedikt Schier
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e375a389-63ef-4ce7-bbb4-63e846827b5cn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/e375a389-63ef-4ce7-bbb4-63e846827b5cn%40googlegroups.com?utm_medium=email&utm_source=footer>.
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The non-k-point code uses the Gamma point and enforces real orbitals.
OT is only implemented for this set of options.
The k-point code uses diagonalization for all settings. The Gamma point
option uses by default also complex orbitals (but real orbitals can be
enforced with a keyword). This option allows for a convenient way of
debugging and testing. For production runs with Gamma point only
one shouldn't use the k-point option.
PS: There are some internal technical differences between the 'two' Gamma
point options.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Benedikt Schier <benedik...@gmail.com>
Sent: Friday, October 20, 2023 10:56 AM
To: cp...@googlegroups.com
Subject: Re: [CP2K:19398] default for kpoints
Dear Matthias,
thank you very much for your answer, but this confuses me then. In the default case I can use OT but as soon as I define a KPOINTS section with the scheme gamma of the size 1x1x1 I can not use the OT section anymore. When Gamma point only calculations are the default, then why does cp2k behave differently as soon as I explicitly state that I want to use Gamma point calculations in the input file? Another question would be: why is there an option in the Kpoints section to use SCHEME GAMMA which behaves differently compared to the default without this option set.
Best regards,
Benedikt Schier
Am Di., 17. Okt. 2023 um 11:36 Uhr schrieb Krack Matthias <matthia...@psi.ch<mailto:matthia...@psi.ch>>:
Dear Benedikt
CP2K performs Gamma point only calculations by default.
Best
Matthias
Dear Benedikt
CP2K performs Gamma point only calculations by default.
Best
Matthias
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Benedikt Schier <benedik...@gmail.com<mailto:benedik...@gmail.com>>
Date: Tuesday, 17 October 2023 at 11:00
To: cp2k <cp...@googlegroups.com<mailto:cp...@googlegroups.com>>
Subject: [CP2K:19370] default for kpoints
Dear Cp2k Group,
I am new to cp2k and currently working on a project where I have to use it. I am using cp2k 6.1 because I have a modified implementation of it that was not done for newer versions. I wanted to ask what exactly the default procedure is when I do not specify anything in the kpoint section. I always thought the default is simply one kpoint at the gamma point but when I explicitly defined the kpoint section with one kpoint at the gamma point, some features (like OT) got disabled which are available in the default case. So what exactly is the default when I do not define the Kpoints section?
Thanks in advance.
Best regards,
Benedikt Schier
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Date: Tuesday, 17 October 2023 at 11:00
To: cp2k <cp...@googlegroups.com<mailto:cp...@googlegroups.com>>
Subject: [CP2K:19370] default for kpoints
Dear Cp2k Group,
I am new to cp2k and currently working on a project where I have to use it. I am using cp2k 6.1 because I have a modified implementation of it that was not done for newer versions. I wanted to ask what exactly the default procedure is when I do not specify anything in the kpoint section. I always thought the default is simply one kpoint at the gamma point but when I explicitly defined the kpoint section with one kpoint at the gamma point, some features (like OT) got disabled which are available in the default case. So what exactly is the default when I do not define the Kpoints section?
Thanks in advance.
Best regards,
Benedikt Schier
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