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nat zip
,
Marcella Iannuzzi
2
Jan 30
NEB-CI Distances rep too large
Dear Kyle By a quick look into your initial and final structures, it seems to me that you wrongly
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NEB-CI Distances rep too large
Dear Kyle By a quick look into your initial and final structures, it seems to me that you wrongly
Jan 30
Бранислав Миловановић
Jan 29
Improving convergence for bulk Iron (bcc Fe)
Dear CP2K users, I'm struggling with convergence for bulk Fe, ie 3x3x3 supercell containing 54 Fe
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Improving convergence for bulk Iron (bcc Fe)
Dear CP2K users, I'm struggling with convergence for bulk Fe, ie 3x3x3 supercell containing 54 Fe
Jan 29
Mostafa Abedi
,
Frederick Stein
4
Jan 29
Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA
Does anyone know any papers in the literature that compare/evaluate the performance of hybrid (meta-)
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Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA
Does anyone know any papers in the literature that compare/evaluate the performance of hybrid (meta-)
Jan 29
Sebastian Muraru
,
Krack Matthias
4
Jan 26
Cp2K SLURM Install and Test
Maybe, there is an issue with the quotes, because the command line is not parsed properly. From: cp2k
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Cp2K SLURM Install and Test
Maybe, there is an issue with the quotes, because the command line is not parsed properly. From: cp2k
Jan 26
jerryt...@gmail.com
,
Alfio Lazzaro
4
Jan 26
GPU oversubscription errors with 2023.1
I'm sorry, I don't know how to reply to your question. However, I've opened a ticket on
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GPU oversubscription errors with 2023.1
I'm sorry, I don't know how to reply to your question. However, I've opened a ticket on
Jan 26
Jessie wang
, …
Niharika Keot
9
Jan 25
WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom
Dear all, I also have got the similar problem for my system. Kindly please help me out? Regards
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WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom
Dear all, I also have got the similar problem for my system. Kindly please help me out? Regards
Jan 25
Vikash Khokhar
,
Victor Volkov
5
Jan 25
Getting wrong Mulliken charges for thiols on gold surface system
Thanks, Victor, for your kind reply and suggestions. My apologies for mentioning the 'wrong
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Getting wrong Mulliken charges for thiols on gold surface system
Thanks, Victor, for your kind reply and suggestions. My apologies for mentioning the 'wrong
Jan 25
AMIT KUMAR
,
Jürg Hutter
3
Jan 25
problem with basis set
I simulated the same at the DZVP-GTH basis set then it did not provide an abrupt result with the same
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problem with basis set
I simulated the same at the DZVP-GTH basis set then it did not provide an abrupt result with the same
Jan 25
alberto
,
Jürg Hutter
3
Jan 24
Cell_Opt with PBE and PBE0
Thanks Juerg for your reply. I will try the functional HSE06 as you suggest. Then I'll add to my
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Cell_Opt with PBE and PBE0
Thanks Juerg for your reply. I will try the functional HSE06 as you suggest. Then I'll add to my
Jan 24
DMITRII Drugov
, …
Moon Moon
6
Jan 23
Help for 2nd order CPMD
Dear Iannuzzi Thank your for your explanations. According to your words, I guess the detailed ways is
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Help for 2nd order CPMD
Dear Iannuzzi Thank your for your explanations. According to your words, I guess the detailed ways is
Jan 23
Mohamed Madjet
,
Jürg Hutter
3
Jan 23
xTB + TDDFPT
Dear Jürg Hutter, Thanks a lot for your reply and suggestions. Best, Mohamed On Mon, Jan 23, 2023 at
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xTB + TDDFPT
Dear Jürg Hutter, Thanks a lot for your reply and suggestions. Best, Mohamed On Mon, Jan 23, 2023 at
Jan 23
SUNIL KUMAR
, …
Jürg Hutter
8
Jan 23
Issue with LnPP2
To get the current developers version of CP2K you have to follow the instructions from https://www.
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Issue with LnPP2
To get the current developers version of CP2K you have to follow the instructions from https://www.
Jan 23
Kusum Kumari
, …
rabdel
6
Jan 22
Creating a guess structure for MOF for optimization on CP2K
Thanks for the reply, this helps! On Saturday, January 21, 2023 at 6:14:50 PM UTC+5:30 rabdel wrote:
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Creating a guess structure for MOF for optimization on CP2K
Thanks for the reply, this helps! On Saturday, January 21, 2023 at 6:14:50 PM UTC+5:30 rabdel wrote:
Jan 22
Dobromir A Kalchevski
,
Marcella Iannuzzi
7
Jan 20
Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS
Dear Marcella Iannuzzi, Thank you again for the clarifications on sampling final state, finding
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Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS
Dear Marcella Iannuzzi, Thank you again for the clarifications on sampling final state, finding
Jan 20
Dobromir A Kalchevski
3
Jan 20
A way to get a binary of graph.popt ?
Well, I compiled the program after all. graph.ssmp is working just fine Best Regards, Dobromir On
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A way to get a binary of graph.popt ?
Well, I compiled the program after all. graph.ssmp is working just fine Best Regards, Dobromir On
Jan 20
Binquan Luan
Jan 20
extract hamiltonian from CP2K
Dear all, please help provide pointers to the following question: Is it possible to extract the
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extract hamiltonian from CP2K
Dear all, please help provide pointers to the following question: Is it possible to extract the
Jan 20
Nicklas Österbacka
Jan 20
Slab dipole corrections for charged slabs
Hi! Is it possible to correct for the dipole moment across charged slabs in CP2K, ie, cases where
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Slab dipole corrections for charged slabs
Hi! Is it possible to correct for the dipole moment across charged slabs in CP2K, ie, cases where
Jan 20
Sebastian Muraru
,
Alfio Lazzaro
5
Jan 20
cp2k Installation
Thank you very much for your help! I am looking into that! On Tue, Jan 17, 2023 at 3:19 PM Alfio
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cp2k Installation
Thank you very much for your help! I am looking into that! On Tue, Jan 17, 2023 at 3:19 PM Alfio
Jan 20
jerryt...@gmail.com
2
Jan 19
Pexsi error when installing with toolchain
Hi, Just figured it out. Had to change "--with-pexsi=yes" to "--with-pexsi". And,
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Pexsi error when installing with toolchain
Hi, Just figured it out. Had to change "--with-pexsi=yes" to "--with-pexsi". And,
Jan 19
Monu Joy
, …
rabdel
11
Jan 18
How to find the global minimum...?
Hi, You can try with this approach: https://doi.org/10.1016/j.micromeso.2019.109885 Best regards,
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How to find the global minimum...?
Hi, You can try with this approach: https://doi.org/10.1016/j.micromeso.2019.109885 Best regards,
Jan 18
Quentin Pessemesse
Jan 18
PBE0/ADMM single point convergence issue
Dear All, I am trying to converge a wavefunction for a 55 Ni atom nanoparticle with a carbene ligand
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PBE0/ADMM single point convergence issue
Dear All, I am trying to converge a wavefunction for a 55 Ni atom nanoparticle with a carbene ligand
Jan 18
ling chen
,
Jürg Hutter
2
Jan 18
fractional charges
Hi this is unfortunately not possible. regards JH ________________________________________ From: cp2k
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fractional charges
Hi this is unfortunately not possible. regards JH ________________________________________ From: cp2k
Jan 18
alberto
,
Debmalya Ray
3
Jan 15
PDOS
Thanks a lot for your very helpful answer. Alberto Il dom 15 gen 2023, 07:08 'Debmalya Ray'
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PDOS
Thanks a lot for your very helpful answer. Alberto Il dom 15 gen 2023, 07:08 'Debmalya Ray'
Jan 15
Dobromir A Kalchevski
2
Jan 15
Is NPT_I possible with DFTB
The EWALD input form the tutorial (https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1) was the
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Is NPT_I possible with DFTB
The EWALD input form the tutorial (https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1) was the
Jan 15
Dobromir A Kalchevski
4
Jan 14
DFTB NPT_I AIMD Error CPASSERT failed
NVE with ANNEALING 0.05 @ 100.0 K goes completely haywire with unphysical results in the geometry (
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DFTB NPT_I AIMD Error CPASSERT failed
NVE with ANNEALING 0.05 @ 100.0 K goes completely haywire with unphysical results in the geometry (
Jan 14
Quentin Pessemesse
2
Jan 13
PBE0/ADMM single point error - Cholesky decompose failed
Update: I solved this specific issue by setting EPS_PGF_ORB 1.0E-20 instead of 1.0E-32 Le vendredi 13
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PBE0/ADMM single point error - Cholesky decompose failed
Update: I solved this specific issue by setting EPS_PGF_ORB 1.0E-20 instead of 1.0E-32 Le vendredi 13
Jan 13
Quentin Pessemesse
,
Jürg Hutter
3
Jan 13
PBE0/ADMM single point error - Automatic basis set generation not activated
Thank you kindly for your help, I missed this typo. Best, Quentin Le vendredi 13 janvier 2023 à 14:45
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PBE0/ADMM single point error - Automatic basis set generation not activated
Thank you kindly for your help, I missed this typo. Best, Quentin Le vendredi 13 janvier 2023 à 14:45
Jan 13
Moon Moon
,
Thomas Kühne
3
Jan 12
How to decide the parameters of GAMMA and NOISY_GAMMA ?
Dear Kühne Thank you for your kind reply. Do you mean that corresponding BOMD values should be
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How to decide the parameters of GAMMA and NOISY_GAMMA ?
Dear Kühne Thank you for your kind reply. Do you mean that corresponding BOMD values should be
Jan 12
DMITRII Drugov
, …
Moon Moon
5
Jan 12
Second generation Car–Parrinello molecular dynamics
Dear Iannuzzi Many thanks for your detailed explanation. I have realized how to evaluate the accuracy
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Second generation Car–Parrinello molecular dynamics
Dear Iannuzzi Many thanks for your detailed explanation. I have realized how to evaluate the accuracy
Jan 12
Rajorshi Chattopadhyay
,
Marcella Iannuzzi
3
Jan 12
Calculate stress tensor using REFTRAJ
Hello Marcella, Thanks a lot for the reply. Yes, I have the EVAL_ENERGY_FORCES under REFTRAJ switched
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Calculate stress tensor using REFTRAJ
Hello Marcella, Thanks a lot for the reply. Yes, I have the EVAL_ENERGY_FORCES under REFTRAJ switched
Jan 12