Issue with LnPP2
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SUNIL KUMAR
Jan 13, 2023, 8:17:30 AM1/13/23
to cp2k
I want to test pseudopotentials and norm-conserving 4f-in-Core base sets optimized for trivalent lanthanides.
Unfortunately I have the following error message in the output:
WARNING: Core states irregular for atom type Dy
WARNING: Redefine ELEC_CONF in the KIND section
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Incompatible Atomic Occupations Detected *
* | *
* O/| *
* /| | *
* / \ qs_kind_types.F:3281 *
*******************************************************************************
Can anyone explain this error message to me?
I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but nothing changes.
I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it
Unfortunately I have the following error message in the output:
WARNING: Core states irregular for atom type Dy
WARNING: Redefine ELEC_CONF in the KIND section
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Incompatible Atomic Occupations Detected *
* | *
* O/| *
* /| | *
* / \ qs_kind_types.F:3281 *
*******************************************************************************
Can anyone explain this error message to me?
I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but nothing changes.
I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it
Thank you all
Sunil
Jürg Hutter
Jan 13, 2023, 11:09:56 AM1/13/23
to cp...@googlegroups.com
See
https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of SUNIL KUMAR <sk23...@gmail.com>
Sent: Friday, January 13, 2023 2:17 PM
To: cp2k
Subject: [CP2K:18317] Issue with LnPP2
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https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of SUNIL KUMAR <sk23...@gmail.com>
Sent: Friday, January 13, 2023 2:17 PM
To: cp2k
Subject: [CP2K:18317] Issue with LnPP2
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Sunil kumar
Jan 13, 2023, 2:42:08 PM1/13/23
to cp...@googlegroups.com
Dear sir,
This is not working. Kindly suggest me the best options.To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB07598C12A05C66A9847006599FC29%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
Jürg Hutter
Jan 16, 2023, 5:00:52 AM1/16/23
to cp...@googlegroups.com
Hi
the latest version in the Trunk has a bug fix for this problem.
There is also a test in ../tests/QS/regtest-LnPP2 on Dy (dycl3.inp).
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Sunil kumar <sk23...@gmail.com>
Sent: Friday, January 13, 2023 8:41 PM
To: cp...@googlegroups.com
Subject: Re: [CP2K:18323] Issue with LnPP2
Dear sir,
This is not working. Kindly suggest me the best options.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB07598C12A05C66A9847006599FC29%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
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the latest version in the Trunk has a bug fix for this problem.
There is also a test in ../tests/QS/regtest-LnPP2 on Dy (dycl3.inp).
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Sunil kumar <sk23...@gmail.com>
Sent: Friday, January 13, 2023 8:41 PM
To: cp...@googlegroups.com
Subject: Re: [CP2K:18323] Issue with LnPP2
Dear sir,
This is not working. Kindly suggest me the best options.
On Fri, Jan 13, 2023 at 9:39 PM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>> wrote:
See
https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer
regards
JH
________________________________________
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of SUNIL KUMAR <sk23...@gmail.com<mailto:sk23...@gmail.com>>
See
https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer
regards
JH
________________________________________
Sent: Friday, January 13, 2023 2:17 PM
To: cp2k
Subject: [CP2K:18317] Issue with LnPP2
I want to test pseudopotentials and norm-conserving 4f-in-Core base sets optimized for trivalent lanthanides.
Unfortunately I have the following error message in the output:
WARNING: Core states irregular for atom type Dy
WARNING: Redefine ELEC_CONF in the KIND section
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Incompatible Atomic Occupations Detected *
* | *
* O/| *
* /| | *
* / \ qs_kind_types.F:3281 *
*******************************************************************************
Can anyone explain this error message to me?
I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but nothing changes.
I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it
Thank you all
Sunil
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To: cp2k
Subject: [CP2K:18317] Issue with LnPP2
I want to test pseudopotentials and norm-conserving 4f-in-Core base sets optimized for trivalent lanthanides.
Unfortunately I have the following error message in the output:
WARNING: Core states irregular for atom type Dy
WARNING: Redefine ELEC_CONF in the KIND section
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Incompatible Atomic Occupations Detected *
* | *
* O/| *
* /| | *
* / \ qs_kind_types.F:3281 *
*******************************************************************************
Can anyone explain this error message to me?
I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but nothing changes.
I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it
Thank you all
Sunil
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Sunil kumar
Jan 18, 2023, 7:59:20 AM1/18/23
to cp...@googlegroups.com
Dear Sir,
I have installed the latest version v2023.1 but still facing the same problem.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
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Jürg Hutter
Jan 18, 2023, 8:01:14 AM1/18/23
to cp...@googlegroups.com
You need to install the TRUNK version (the current HEAD of the github repository).
See cp2k.org -> Download on how to do this.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Sunil kumar <sk23...@gmail.com>
Sent: Wednesday, January 18, 2023 1:59 PM
To: cp...@googlegroups.com
Subject: Re: [CP2K:18347] Issue with LnPP2
Dear Sir,
I have installed the latest version v2023.1 but still facing the same problem.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759F48A45218BBA8F3FA3F69FC19%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
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See cp2k.org -> Download on how to do this.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Sunil kumar <sk23...@gmail.com>
To: cp...@googlegroups.com
Subject: Re: [CP2K:18347] Issue with LnPP2
Dear Sir,
I have installed the latest version v2023.1 but still facing the same problem.
On Mon, Jan 16, 2023 at 3:30 PM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>> wrote:
Hi
the latest version in the Trunk has a bug fix for this problem.
There is also a test in ../tests/QS/regtest-LnPP2 on Dy (dycl3.inp).
regards
JH
________________________________________
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Sunil kumar <sk23...@gmail.com<mailto:sk23...@gmail.com>>
Hi
the latest version in the Trunk has a bug fix for this problem.
There is also a test in ../tests/QS/regtest-LnPP2 on Dy (dycl3.inp).
regards
JH
________________________________________
Sent: Friday, January 13, 2023 8:41 PM
To: cp...@googlegroups.com<mailto:cp...@googlegroups.com>
Subject: Re: [CP2K:18323] Issue with LnPP2
Dear sir,
This is not working. Kindly suggest me the best options.
Dear sir,
This is not working. Kindly suggest me the best options.
On Fri, Jan 13, 2023 at 9:39 PM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch><mailto:hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>>> wrote:
See
https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer
regards
JH
________________________________________
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>> <cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>>> on behalf of SUNIL KUMAR <sk23...@gmail.com<mailto:sk23...@gmail.com><mailto:sk23...@gmail.com<mailto:sk23...@gmail.com>>>
See
https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer
regards
JH
________________________________________
Sent: Friday, January 13, 2023 2:17 PM
To: cp2k
Subject: [CP2K:18317] Issue with LnPP2
I want to test pseudopotentials and norm-conserving 4f-in-Core base sets optimized for trivalent lanthanides.
Unfortunately I have the following error message in the output:
WARNING: Core states irregular for atom type Dy
WARNING: Redefine ELEC_CONF in the KIND section
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Incompatible Atomic Occupations Detected *
* | *
* O/| *
* /| | *
* / \ qs_kind_types.F:3281 *
*******************************************************************************
Can anyone explain this error message to me?
I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but nothing changes.
I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it
Thank you all
Sunil
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To: cp2k
Subject: [CP2K:18317] Issue with LnPP2
I want to test pseudopotentials and norm-conserving 4f-in-Core base sets optimized for trivalent lanthanides.
Unfortunately I have the following error message in the output:
WARNING: Core states irregular for atom type Dy
WARNING: Redefine ELEC_CONF in the KIND section
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Incompatible Atomic Occupations Detected *
* | *
* O/| *
* /| | *
* / \ qs_kind_types.F:3281 *
*******************************************************************************
Can anyone explain this error message to me?
I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but nothing changes.
I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it
Thank you all
Sunil
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Sunil kumar
Jan 18, 2023, 8:06:33 AM1/18/23
to cp...@googlegroups.com
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Jürg Hutter
Jan 23, 2023, 3:36:43 AM1/23/23
to cp...@googlegroups.com
To get the current developers version of CP2K you have to follow the instructions from
https://www.cp2k.org/download
The important command is:
git clone --recursive https://github.com/cp2k/cp2k.git cp2k
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Sunil kumar <sk23...@gmail.com>
Sent: Wednesday, January 18, 2023 2:06 PM
To: cp...@googlegroups.com
Subject: Re: [CP2K:18349] Issue with LnPP2
Dear Sir,
Does it mean cp2k-2023.1.tar.bz2 <https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1.tar.bz2> ?
Best regards
On Wed, Jan 18, 2023 at 6:31 PM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>> wrote:
You need to install the TRUNK version (the current HEAD of the github repository).
See cp2k.org<http://cp2k.org> -> Download on how to do this.
regards
JH
________________________________________
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB07591113CFE8C9914CAF95B19FC79%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
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https://www.cp2k.org/download
The important command is:
git clone --recursive https://github.com/cp2k/cp2k.git cp2k
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Sunil kumar <sk23...@gmail.com>
To: cp...@googlegroups.com
Subject: Re: [CP2K:18349] Issue with LnPP2
Dear Sir,
Does it mean cp2k-2023.1.tar.bz2 <https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1.tar.bz2> ?
Best regards
On Wed, Jan 18, 2023 at 6:31 PM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>> wrote:
You need to install the TRUNK version (the current HEAD of the github repository).
regards
JH
________________________________________
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Sunil kumar <sk23...@gmail.com<mailto:sk23...@gmail.com>>
Sent: Wednesday, January 18, 2023 1:59 PM
To: cp...@googlegroups.com<mailto:cp...@googlegroups.com>
Subject: Re: [CP2K:18347] Issue with LnPP2
Dear Sir,
I have installed the latest version v2023.1 but still facing the same problem.
Dear Sir,
I have installed the latest version v2023.1 but still facing the same problem.
On Mon, Jan 16, 2023 at 3:30 PM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch><mailto:hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>>> wrote:
Hi
the latest version in the Trunk has a bug fix for this problem.
There is also a test in ../tests/QS/regtest-LnPP2 on Dy (dycl3.inp).
regards
JH
________________________________________
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>> <cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>>> on behalf of Sunil kumar <sk23...@gmail.com<mailto:sk23...@gmail.com><mailto:sk23...@gmail.com<mailto:sk23...@gmail.com>>>
Hi
the latest version in the Trunk has a bug fix for this problem.
There is also a test in ../tests/QS/regtest-LnPP2 on Dy (dycl3.inp).
regards
JH
________________________________________
Sent: Friday, January 13, 2023 8:41 PM
To: cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>>
Subject: Re: [CP2K:18323] Issue with LnPP2
Dear sir,
This is not working. Kindly suggest me the best options.
Dear sir,
This is not working. Kindly suggest me the best options.
On Fri, Jan 13, 2023 at 9:39 PM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch><mailto:hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>><mailto:hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch><mailto:hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>>>> wrote:
See
https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer
regards
JH
________________________________________
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>>> <cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>>>> on behalf of SUNIL KUMAR <sk23...@gmail.com<mailto:sk23...@gmail.com><mailto:sk23...@gmail.com<mailto:sk23...@gmail.com>><mailto:sk23...@gmail.com<mailto:sk23...@gmail.com><mailto:sk23...@gmail.com<mailto:sk23...@gmail.com>>>>
See
https://groups.google.com/g/cp2k/c/ik8uX-HfBtw/m/M9bLHXEjAAAJ?utm_medium=email&utm_source=footer
regards
JH
________________________________________
Sent: Friday, January 13, 2023 2:17 PM
To: cp2k
Subject: [CP2K:18317] Issue with LnPP2
I want to test pseudopotentials and norm-conserving 4f-in-Core base sets optimized for trivalent lanthanides.
Unfortunately I have the following error message in the output:
WARNING: Core states irregular for atom type Dy
WARNING: Redefine ELEC_CONF in the KIND section
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Incompatible Atomic Occupations Detected *
* | *
* O/| *
* /| | *
* / \ qs_kind_types.F:3281 *
*******************************************************************************
Can anyone explain this error message to me?
I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but nothing changes.
I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it
Thank you all
Sunil
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To: cp2k
Subject: [CP2K:18317] Issue with LnPP2
I want to test pseudopotentials and norm-conserving 4f-in-Core base sets optimized for trivalent lanthanides.
Unfortunately I have the following error message in the output:
WARNING: Core states irregular for atom type Dy
WARNING: Redefine ELEC_CONF in the KIND section
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Incompatible Atomic Occupations Detected *
* | *
* O/| *
* /| | *
* / \ qs_kind_types.F:3281 *
*******************************************************************************
Can anyone explain this error message to me?
I set the ELEC_CONF 3 6 2 0 keyword in the Kind of Dy atom section, but nothing changes.
I guess that's the correct electron configuration I should set up with this kind of pseudopotential, but I don't know how to do it
Thank you all
Sunil
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