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Welcome to the discussion forum on cp2k (http://www.cp2k.org).

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Miguel RP, Krack Matthias3

Dec 20

CPASSERT failed error

Hi again - thanks a lot for the answer. Which all-electron basis sets would you recommend? For Oxygen

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CPASSERT failed error

Hi again - thanks a lot for the answer. Which all-electron basis sets would you recommend? For Oxygen

Dec 20

Dec 20

CPASSERT failed for Raman calculation by using HSE06+ADMM

Hi, I need to calculate the Raman spectrum with the HSE06+ADMM hybrid functional and find the linear

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CPASSERT failed for Raman calculation by using HSE06+ADMM

Hi, I need to calculate the Raman spectrum with the HSE06+ADMM hybrid functional and find the linear

Dec 20

Hezhou Zhang, Jürg Hutter5

Dec 20

ENERGY_FORCE calculation not converging on same ENERGY runs

Hi yes, there seems something to be wrong. However, from a single number it is impossible to get what

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ENERGY_FORCE calculation not converging on same ENERGY runs

Hi yes, there seems something to be wrong. However, from a single number it is impossible to get what

Dec 20

Vallabh Vasudevan, Marcella Iannuzzi2

Dec 19

METADYNAMICS run to move atoms apart

Hi .... In metadynamics one does not set target values for CVs. In case you want to run constraint

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METADYNAMICS run to move atoms apart

Hi .... In metadynamics one does not set target values for CVs. In case you want to run constraint

Dec 19

Dec 18

Geometry Optimization

Hello, I am trying to perform geometry optimization for a single anion in a large nonperiodic cell.

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Geometry Optimization

Hello, I am trying to perform geometry optimization for a single anion in a large nonperiodic cell.

Dec 18

Bai Li, jiawei ge2

Dec 18

Problems of setting collective variables in constrained AIMD simulation

Hello, have the problems you met solved? I also met it. On Friday, June 21, 2024 at 4:41:37 PM UTC+8

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Problems of setting collective variables in constrained AIMD simulation

Hello, have the problems you met solved? I also met it. On Friday, June 21, 2024 at 4:41:37 PM UTC+8

Dec 18

xuan Garrett, … xuan Garrett7

Dec 18

For DFT calculation of metallic system

Thank you Prof. Hutter for your instant answer. Acquire the knowledge. Best regards, Xuan Jürg Hutter

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For DFT calculation of metallic system

Thank you Prof. Hutter for your instant answer. Acquire the knowledge. Best regards, Xuan Jürg Hutter

Dec 18

Dec 18

CPASSERT failed in qmmm_init.F:780

I'm trying to create the input file for and run a CP2K simulation using GROMACS. I supplied the

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CPASSERT failed in qmmm_init.F:780

I'm trying to create the input file for and run a CP2K simulation using GROMACS. I supplied the

Dec 18

Edwin Helbert Aponte Angarita, … Marcella Iannuzzi6

Dec 17

Wrong distance between geometrical centres and RMSD values reported in metadynLog

Hi Marcella, Thank you for your reply, I did not know that they were weighed by default, it is not

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Wrong distance between geometrical centres and RMSD values reported in metadynLog

Hi Marcella, Thank you for your reply, I did not know that they were weighed by default, it is not

Dec 17

Dec 17

Why are the minima and fes.dat generated by the graph program inconsistent?

To whom it may concern, Why are the minima and fes.dat generated by the graph program inconsistent? I

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Why are the minima and fes.dat generated by the graph program inconsistent?

To whom it may concern, Why are the minima and fes.dat generated by the graph program inconsistent? I

Dec 17

Dec 16

Resolving MPI limitations with the wavelet Poisson solver for a large system

Hi community, I am running a calculation on a system with 480 atoms in a unit cell of size

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Resolving MPI limitations with the wavelet Poisson solver for a large system

Hi community, I am running a calculation on a system with 480 atoms in a unit cell of size

Dec 16

Dec 15

Spin polarization and multiplicity optimization

Dear Cp2k forum, I am currently performing an MTD calculation using PLUMED embedded in CP2K. The

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Spin polarization and multiplicity optimization

Dear Cp2k forum, I am currently performing an MTD calculation using PLUMED embedded in CP2K. The

Dec 15

Dec 13

Checking the stability and the most stable adsorbed site of molecule on MgO(100) surface

Dear all, I wanted to check the stability of my molecule (metal-based complex) while deposited on the

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Checking the stability and the most stable adsorbed site of molecule on MgO(100) surface

Dear all, I wanted to check the stability of my molecule (metal-based complex) while deposited on the

Dec 13

Umar Yahaya, Krack Matthias5

Dec 11

Running CP2K Regression Tests

All the tests were done successfully now. Thank you very much. Best regards. Umar On Tue, Dec 10,

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Running CP2K Regression Tests

All the tests were done successfully now. Thank you very much. Best regards. Umar On Tue, Dec 10,

Dec 11

Maxime Hodée, Maximilian Graml2

Dec 10

GW+BSE calculations SELF_CONSISTENCY

As a short summary for future reference (since Maxime and I solved the issue in a private email

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GW+BSE calculations SELF_CONSISTENCY

As a short summary for future reference (since Maxime and I solved the issue in a private email

Dec 10

Dec 10

bulk electrolyte aimd simulation

Dear Developers, I am seeking advice regarding AIMD simulation of organic electrolyte (LIFSI and DME)

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bulk electrolyte aimd simulation

Dear Developers, I am seeking advice regarding AIMD simulation of organic electrolyte (LIFSI and DME)

Dec 10

Will Borrelli, Jürg Hutter5

Dec 6

DC-DFT; ADMM with Non-Hybrid DFA

Thank you Jurg! I really appreciate your help. Will On Friday, December 6, 2024 at 2:18:56 AM UTC-8

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DC-DFT; ADMM with Non-Hybrid DFA

Thank you Jurg! I really appreciate your help. Will On Friday, December 6, 2024 at 2:18:56 AM UTC-8

Dec 6

Elham M.Goliaei, Jürg Hutter2

Dec 6

constrained DFT with vc-relax

Hi I don't have experience with this part of the code, but it looks to me that variable cell

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constrained DFT with vc-relax

Hi I don't have experience with this part of the code, but it looks to me that variable cell

Dec 6

Dec 5

Energy Instabilities in SCF Convergence of High Impact Energy Collisions

Hi all, I hope you are having a great day so far! I am still having trouble with this and was

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Energy Instabilities in SCF Convergence of High Impact Energy Collisions

Hi all, I hope you are having a great day so far! I am still having trouble with this and was

Dec 5

Bram Van der Linden, Jürg Hutter4

Dec 5

Energy from restart file not equal to energy at the end of geo opt

I set EPS_DEFAULT to 1e-14 and EPS_SCF to 1e-7. I included the geo opt result below. If I do an

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Energy from restart file not equal to energy at the end of geo opt

I set EPS_DEFAULT to 1e-14 and EPS_SCF to 1e-7. I included the geo opt result below. If I do an

Dec 5

敬显武, Jürg Hutter2

Dec 4

How to use the SIRIUS module in CP2K to calculate iron cells and output a molden file

Hi unfortunately, there are not many analysis methods available for Sirius runs. Especially, any

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How to use the SIRIUS module in CP2K to calculate iron cells and output a molden file

Hi unfortunately, there are not many analysis methods available for Sirius runs. Especially, any

Dec 4

Dec 3

input file for simulation of chemical reactions.

Dear all, I want to use cp2k for simulating chemical reactions. Is the input file for simulation be

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input file for simulation of chemical reactions.

Dear all, I want to use cp2k for simulating chemical reactions. Is the input file for simulation be

Dec 3

Dec 3

Calculation of charged defects

Dear all, I am a new user of cp2k and would like to ask some questions. How can CP2K be used to

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Calculation of charged defects

Dear all, I am a new user of cp2k and would like to ask some questions. How can CP2K be used to

Dec 3

Lakshmi Anil, … Marcella Iannuzzi6

Nov 30

Hi Projected density of states (pDOS) is not implemented for k points Regards Marcella On Friday,

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Hi Projected density of states (pDOS) is not implemented for k points Regards Marcella On Friday,

Nov 30

Nov 28

Non-SCF Occupation Calculation for Linear Response DFT+U in cp2k

Dear CP2K Developers, I am currently trying to calculate the Hubbard U parameter using the linear

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Non-SCF Occupation Calculation for Linear Response DFT+U in cp2k

Dear CP2K Developers, I am currently trying to calculate the Hubbard U parameter using the linear

Nov 28

Jawad Elhamdaoui, Frederick Stein9

Nov 28

Slow AIMD Calculations and Memory Issues

Dear Frederick, Thank you for your prompt response and helpful suggestions. I haven't yet checked

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Slow AIMD Calculations and Memory Issues

Dear Frederick, Thank you for your prompt response and helpful suggestions. I haven't yet checked

Nov 28

Nov 28

[Metadynamics]How can the height of Gaussian hills be dynamically changed during metadynamics

Hello, all, I recently read a paper about utilizing CP2K for metadynamics in acid catalysis within

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[Metadynamics]How can the height of Gaussian hills be dynamically changed during metadynamics

Hello, all, I recently read a paper about utilizing CP2K for metadynamics in acid catalysis within

Nov 28

Raghavendra Venkatraman, … Jürg Hutter3

Nov 27

Pseudopotential molecular calculation

Hi see J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys.

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Pseudopotential molecular calculation

Hi see J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys.

Nov 27

Nov 27

Charge distribution mapping in cp2k

Dear all, I would like to calculate the bonding nature of a periodic/non-periodic system. I believe

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Charge distribution mapping in cp2k

Dear all, I would like to calculate the bonding nature of a periodic/non-periodic system. I believe

Nov 27

Nov 26

SCF not converging when using hybrid functional - wildly varying multiplicity

Dear all, I am attempting to perform an SCF calculation on LiMnPO4 with a PBE0 (PBE25) hybrid

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SCF not converging when using hybrid functional - wildly varying multiplicity

Dear all, I am attempting to perform an SCF calculation on LiMnPO4 with a PBE0 (PBE25) hybrid

Nov 26

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