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Diego López
, …
Krack Matthias
7
9:58 AM
How to correctly set magnetization in CP2K
Dear Diego That's fine. Fe-q16 is a semi-core pseudopotentials with 3s^2 3p^6 4s^2 3d^6 as
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How to correctly set magnetization in CP2K
Dear Diego That's fine. Fe-q16 is a semi-core pseudopotentials with 3s^2 3p^6 4s^2 3d^6 as
9:58 AM
Simil Thomas
8:00 AM
Mulliken population analysis for excited state
Dear all, Would it be possible to get excited state Mulliken population analysis in cp2k? I could
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Mulliken population analysis for excited state
Dear all, Would it be possible to get excited state Mulliken population analysis in cp2k? I could
8:00 AM
ling chen
7:16 AM
basis-set
Dear Experts, I have a question and would like to seek your assistance. I am trying to use the Pt GTH
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basis-set
Dear Experts, I have a question and would like to seek your assistance. I am trying to use the Pt GTH
7:16 AM
Lorenzo Agosta
,
Jürg Hutter
3
May 29
OT for added MOS
Hi Jurg, Thank you a lot for the nice clarification. This solved a lot of doubts for me. Best,
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OT for added MOS
Hi Jurg, Thank you a lot for the nice clarification. This solved a lot of doubts for me. Best,
May 29
hang li
May 27
electro-catalysis
Hello everyone It is the first time to contact cp2k, I am not familiar with it and I have found few
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electro-catalysis
Hello everyone It is the first time to contact cp2k, I am not familiar with it and I have found few
May 27
Vyacheslav Bryantsev
May 27
Specifying pressure in Gibbs Ensemble Monte Carlo Simulations
Dear CP2K Developers, I am running Gibbs Ensemble Monte Carlo example from https://www.cp2k.org/howto
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Specifying pressure in Gibbs Ensemble Monte Carlo Simulations
Dear CP2K Developers, I am running Gibbs Ensemble Monte Carlo example from https://www.cp2k.org/howto
May 27
Zac Smith
,
Krack Matthias
3
May 26
Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene
Thanks Matthias. It works. On Thursday, May 25, 2023 at 6:14:18 AM UTC-4 Krack Matthias wrote: Hi Zac
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Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene
Thanks Matthias. It works. On Thursday, May 25, 2023 at 6:14:18 AM UTC-4 Krack Matthias wrote: Hi Zac
May 26
ABDELILAH AYAD
May 26
Adsorption of metal cations
Hello everyone I want to study the absorption of metal cations on "metakaolin" clays. I
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Adsorption of metal cations
Hello everyone I want to study the absorption of metal cations on "metakaolin" clays. I
May 26
Scott Milner
,
Krack Matthias
3
May 25
Problems with CP2K+PLUMED build
Matthias: Adding —lplumed to LIBS worked, thank you. I had previously tried putting an explicit path
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Problems with CP2K+PLUMED build
Matthias: Adding —lplumed to LIBS worked, thank you. I had previously tried putting an explicit path
May 25
Bakary N'tji Diallo
,
Krack Matthias
3
May 25
Slow geometry optimization
Thank you for your reply, Matthias. Would it make sense if I need to stick to the Ahlrichs-def2-TZVP
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Slow geometry optimization
Thank you for your reply, Matthias. Would it make sense if I need to stick to the Ahlrichs-def2-TZVP
May 25
ling...@gmail.com
,
Marcella Iannuzzi
3
May 25
[CP2K] &GEO_OPT→BFGS →TRUST_RADIUS different from the input and output
Thank you for your answer . I found 1 Å (inp) = 1.8897161646321 bohr (out) 在2023年4月18日星期二 UTC+8 18:50
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[CP2K] &GEO_OPT→BFGS →TRUST_RADIUS different from the input and output
Thank you for your answer . I found 1 Å (inp) = 1.8897161646321 bohr (out) 在2023年4月18日星期二 UTC+8 18:50
May 25
AkS
,
Krack Matthias
2
May 25
Running cp2k using singularity container
The regression tests of the CP2K dashboard are all built and run using docker containers: https://
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Running cp2k using singularity container
The regression tests of the CP2K dashboard are all built and run using docker containers: https://
May 25
Scott Milner
,
Krack Matthias
5
May 24
Minimal build of cp2k-2023.1 fails
I forgot to mention, I also needed to install a more recent version of wget (1.21), again built from
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Minimal build of cp2k-2023.1 fails
I forgot to mention, I also needed to install a more recent version of wget (1.21), again built from
May 24
Diego López
,
Krack Matthias
5
May 24
Unreal cell parameters obtained after CELL_OPT
Thank you for your suggestions! I will take it into account. Best, Diego El miércoles, 24 de mayo de
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Unreal cell parameters obtained after CELL_OPT
Thank you for your suggestions! I will take it into account. Best, Diego El miércoles, 24 de mayo de
May 24
Vladislav Sláma
,
Krack Matthias
5
May 24
Dipole moment segmentation fault
I suggest to open an issue on github for this and to address the author of the routine. From: cp2k@
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Dipole moment segmentation fault
I suggest to open an issue on github for this and to address the author of the routine. From: cp2k@
May 24
Diego López
,
Marcella Iannuzzi
2
May 23
Convergence problem
Hi Use ATOMIC for SCF_GUESS The SZV basis sets are rather poor. Use the same EPS_SCF for inner and
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Convergence problem
Hi Use ATOMIC for SCF_GUESS The SZV basis sets are rather poor. Use the same EPS_SCF for inner and
May 23
Puneet Chandel
,
Krack Matthias
4
May 23
GEOMETRY wrong or EMAX_SPLINE too small!
That's something you have to adjust in VMD, ie you have to define the maximum distance between
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GEOMETRY wrong or EMAX_SPLINE too small!
That's something you have to adjust in VMD, ie you have to define the maximum distance between
May 23
Victor Volkov
,
Matt Watkins
3
May 22
Ehrenfest dynamics: Glycine
Dear Matthew: good afternoon. Thank you for the kind reply. Indeed, the cut-of is too small. Thank
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Ehrenfest dynamics: Glycine
Dear Matthew: good afternoon. Thank you for the kind reply. Indeed, the cut-of is too small. Thank
May 22
Jürg Hutter
May 22
Re: [CP2K:18814] print excited state force
Hi you have to get your input first to correctly define your potential energy surface: - calling
unread,
Re: [CP2K:18814] print excited state force
Hi you have to get your input first to correctly define your potential energy surface: - calling
May 22
Victor Volkov
May 18
where is the difference
Dear developers, sorry to bother. Please, forgive my lack of knowledge. Could you tell me what is the
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where is the difference
Dear developers, sorry to bother. Please, forgive my lack of knowledge. Could you tell me what is the
May 18
AkS
,
Marcella Iannuzzi
2
May 17
cp2k-2023.1-Linux-gnu-x86_64.ssmp aborts with data directory error
Dear AkS The file name with path can be provided in input BASIS_SET_FILE_NAME Regards Marcella On
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cp2k-2023.1-Linux-gnu-x86_64.ssmp aborts with data directory error
Dear AkS The file name with path can be provided in input BASIS_SET_FILE_NAME Regards Marcella On
May 17
Hana
,
Peter Yang
2
May 16
Wrapping Wannier Centers
Hi Hana, Could you provide the input files? Thanks Peter On Tuesday, 16 May 2023 at 13:17:18 UTC-7
unread,
Wrapping Wannier Centers
Hi Hana, Could you provide the input files? Thanks Peter On Tuesday, 16 May 2023 at 13:17:18 UTC-7
May 16
Aaron Ledray
,
Jürg Hutter
3
May 16
energy from GEO_OPT job does not equal ENERGY job?
Thanks for the response, I have attached the relevant (I think) files for my geo_opt and energy jobs.
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energy from GEO_OPT job does not equal ENERGY job?
Thanks for the response, I have attached the relevant (I think) files for my geo_opt and energy jobs.
May 16
Peter Yang
,
Marcella Iannuzzi
3
May 15
Random error with refraj
That's what I was thinking, Thanks Peter On Wednesday, 10 May 2023 at 00:37:34 UTC-7 Marcella
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Random error with refraj
That's what I was thinking, Thanks Peter On Wednesday, 10 May 2023 at 00:37:34 UTC-7 Marcella
May 15
John
,
Jürg Hutter
2
May 15
Correct Citation for the GTH-UZH potentials and basis sets.
Hi there is no publication related to these potentials and basis sets available. I would suggest to
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Correct Citation for the GTH-UZH potentials and basis sets.
Hi there is no publication related to these potentials and basis sets available. I would suggest to
May 15
Victor Volkov
May 14
monitoring local structure upon qmmm meta
Dear users I wish to post a question concerning https://www.cp2k.org/howto:biochem_qmmm In the
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monitoring local structure upon qmmm meta
Dear users I wish to post a question concerning https://www.cp2k.org/howto:biochem_qmmm In the
May 14
Daniel Count
May 14
HowTo for ADMM basis generation?
Hi there, I was wondering whether there already is ready-to-use script/input file available to
unread,
HowTo for ADMM basis generation?
Hi there, I was wondering whether there already is ready-to-use script/input file available to
May 14
alberto santonocito
May 13
ADMM basis set for lanthanides
Hi cp2k users, Does anybody know if ADMM basis sets for lanthanides are available? Thanks Alberto
unread,
ADMM basis set for lanthanides
Hi cp2k users, Does anybody know if ADMM basis sets for lanthanides are available? Thanks Alberto
May 13
GENG YUAN
,
Krack Matthias
7
May 12
Bulk nickel optimization cannot converge under specific multiplicity
Hi Matthias, Many thanks for the suggestion, I will carefully check my atomic coordinate. Please
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Bulk nickel optimization cannot converge under specific multiplicity
Hi Matthias, Many thanks for the suggestion, I will carefully check my atomic coordinate. Please
May 12
Nilesh Dhumal
, …
Matt Watkins
4
May 12
Bad condition number R_COND
OK, yes, seems to be an issue showing up with PULAY_MIXING and variable cell. (weirdly Broyden and
unread,
Bad condition number R_COND
OK, yes, seems to be an issue showing up with PULAY_MIXING and variable cell. (weirdly Broyden and
May 12