cp2k

1–30 of 4665

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

0 selected

sumit agrawal, hut...@chem.uzh.ch5

2:02 AM

How to optimized dimer or higher cluster in cp2k

Dear Prof. Hutter, Now it working. Thanks!!! I have some more query regarding optimization. 1. Why OT

unread,

How to optimized dimer or higher cluster in cp2k

Dear Prof. Hutter, Now it working. Thanks!!! I have some more query regarding optimization. 1. Why OT

2:02 AM

Ray Schireman, Krack Matthias (PSI)2

Oct 22

Modeling a system with an odd number of electrons

Hi Ray I suggest to check the atomic coordinates of your system. It seems that there are some very

unread,

Modeling a system with an odd number of electrons

Hi Ray I suggest to check the atomic coordinates of your system. It seems that there are some very

Oct 22

hasan-...@hotmail.com, … Hasan Al-Mahayni7

Oct 21

Dipole correction error + job fails for MXene GEO_OPT simulation

Hello, I am using version 7.1 . Should I be using version 8.2? The two lines I have in my submission

unread,

Dipole correction error + job fails for MXene GEO_OPT simulation

Hello, I am using version 7.1 . Should I be using version 8.2? The two lines I have in my submission

Oct 21

Peng, … hut...@chem.uzh.ch14

Oct 21

cut_off convergence test

Hi seems to be related to the Wavelet solver. Unfortunately, I don't have time to look into this

unread,

cut_off convergence test

Hi seems to be related to the Wavelet solver. Unfortunately, I don't have time to look into this

Oct 21

fyya...@gmail.com4

Oct 20

grid point and grid spacing in a cp2k cube file

I think I have figured it out, the starting point is the ending point. Fangyong On Wed, Oct 20, 2021

unread,

grid point and grid spacing in a cp2k cube file

I think I have figured it out, the starting point is the ending point. Fangyong On Wed, Oct 20, 2021

Oct 20

pierre.an...@gmail.com

Oct 20

Cu + organic molecule crystal

Dear CP2K users, I am having a hard time with a crystal containing six copper atoms, six carnosine

unread,

Cu + organic molecule crystal

Dear CP2K users, I am having a hard time with a crystal containing six copper atoms, six carnosine

Oct 20

mdsimula...@gmail.com

Oct 19

Thermochemistry - molecule/slab complexation Gibbs

Hello, I am calculating the complexation energy of some small fragments complexing with a metal slab.

unread,

Thermochemistry - molecule/slab complexation Gibbs

Hello, I am calculating the complexation energy of some small fragments complexing with a metal slab.

Oct 19

hongxi...@gmail.com

Oct 19

How to do metadynamics with CV1 and CV2 and set up restraint using CV3 in cp2k?

Dear cp2k users and developers, I am trying to do a metadynamics in cp2k. I set 3 collective

unread,

How to do metadynamics with CV1 and CV2 and set up restraint using CV3 in cp2k?

Dear cp2k users and developers, I am trying to do a metadynamics in cp2k. I set 3 collective

Oct 19

alex van der waals, Nicholas Winner2

Oct 19

large differences in time when running OT minimization for SCF

CG iteratively solves Hx = b, where H is hessian from Taylor expansion around the search point. My

unread,

large differences in time when running OT minimization for SCF

CG iteratively solves Hx = b, where H is hessian from Taylor expansion around the search point. My

Oct 19

Oct 19

cp2k compling failed with "declared with mismatched bound ?XX? [-Werror=vla-parameter]"

Dear cp2k users, I have sucessfully installed all requirments for the cp2k code (version 8.2.0) with

unread,

cp2k compling failed with "declared with mismatched bound ?XX? [-Werror=vla-parameter]"

Dear cp2k users, I have sucessfully installed all requirments for the cp2k code (version 8.2.0) with

Oct 19

sing...@umn.edu, … Krack Matthias (PSI)4

Oct 19

Calculating band gap in CP2K

Hi I would like to note that, in my opinion, none of the methods listed above is the straightforward

unread,

Calculating band gap in CP2K

Hi I would like to note that, in my opinion, none of the methods listed above is the straightforward

Oct 19

Oct 19

QM/MM input file and H-capping

Dear all, I am new to cp2k and QM/MM. Can anyone help me regrading any tutorial or video from which I

unread,

QM/MM input file and H-capping

Dear all, I am new to cp2k and QM/MM. Can anyone help me regrading any tutorial or video from which I

Oct 19

sumit agrawal, … Victor Volkov21

Oct 18

Energy of water

Dear Victor, I understand that my structure is not a global minimum. I am quite comfortable in

unread,

Energy of water

Dear Victor, I understand that my structure is not a global minimum. I am quite comfortable in

Oct 18

ışılay öztürk

Oct 18

missing parameters-Amber tools with CP2K-QMMM

Dear all, I applied to cpk2 with Ambertools21. My problem is that FORCEFIELD| WARNING: A non Critical

unread,

missing parameters-Amber tools with CP2K-QMMM

Dear all, I applied to cpk2 with Ambertools21. My problem is that FORCEFIELD| WARNING: A non Critical

Oct 18

ışılay öztürk, Fabian Ducry4

Oct 18

Unknown element - QM/MM simulations with CP2K using AmberTools

I managed it this part thanks for all 18 Ekim 2021 Pazartesi tarihinde saat 23:40:30 UTC+3 itibarıyla

unread,

Unknown element - QM/MM simulations with CP2K using AmberTools

I managed it this part thanks for all 18 Ekim 2021 Pazartesi tarihinde saat 23:40:30 UTC+3 itibarıyla

Oct 18

Krack Matthias (PSI), abdullahb...@gmail.com16

Oct 18

AW: [CP2K:16062] Question about the classical BMHFTD potential

Yes, "f7" was a typo from my end. Thank you for your help Abdullah On Tuesday, October 19,

unread,

AW: [CP2K:16062] Question about the classical BMHFTD potential

Yes, "f7" was a typo from my end. Thank you for your help Abdullah On Tuesday, October 19,

Oct 18

fyya...@gmail.com3

Oct 18

Bader's atom-in-molecule analysis based on GAPW total electron density, is it possible?

I used the square of the wavefunction and obtain the correct electron density from the GAPW

unread,

Bader's atom-in-molecule analysis based on GAPW total electron density, is it possible?

I used the square of the wavefunction and obtain the correct electron density from the GAPW

Oct 18

abdullahb...@gmail.com

Oct 18

Question about the classical BMHFT potential

Dear CP2K users, For the classical BMHFT potential, the C_6 (C parameter) and C_8 (D parameter) terms

unread,

Question about the classical BMHFT potential

Dear CP2K users, For the classical BMHFT potential, the C_6 (C parameter) and C_8 (D parameter) terms

Oct 18

fyya...@gmail.com3

Oct 16

negative electron density for GAPW total electron density, how can it happen?

OK, the negative electron density is disturbing, however, I figure out how to get it right: use the

unread,

negative electron density for GAPW total electron density, how can it happen?

OK, the negative electron density is disturbing, however, I figure out how to get it right: use the

Oct 16

alejandro martinez

Oct 15

good afternoon colleagues, I have created a metadynamic using cp2k, several files were created but

unread,

good afternoon colleagues, I have created a metadynamic using cp2k, several files were created but

Oct 15

Oct 15

1. TDDFT got frozen 2. there is a file name-RESTART.wfn 3. the manual instructions are not about

unread,

1. TDDFT got frozen 2. there is a file name-RESTART.wfn 3. the manual instructions are not about

Oct 15

Mozhdeh Mohammadpour, mdsimula...@gmail.com3

Oct 15

Hi Mozhdeh, Maybe this information is helpful: https://www.cp2k.org/exercises:2016_uzh_cmest:

unread,

Hi Mozhdeh, Maybe this information is helpful: https://www.cp2k.org/exercises:2016_uzh_cmest:

Oct 15

ASSIDUO Network, Krack Matthias (PSI)3

Oct 15

Freezing distinct coordinates/axes of two atoms

No, but I will try it now. On Friday, October 15, 2021 at 11:01:45 AM UTC+2 Matthias Krack wrote: Did

unread,

Freezing distinct coordinates/axes of two atoms

No, but I will try it now. On Friday, October 15, 2021 at 11:01:45 AM UTC+2 Matthias Krack wrote: Did

Oct 15

subinadh...@gmail.com

Oct 14

Dear all, While trying to use def2-TZVP basis, I got the following error -On entry to DLASCL

unread,

Dear all, While trying to use def2-TZVP basis, I got the following error -On entry to DLASCL

Oct 14

Wei Chen, hut...@chem.uzh.ch3

Oct 14

Is that possbile to use orbital free DFT code to to drive ab initio MD in CP2K?

Dear Prof. Hutter, Thanks very much for your reply ! Best wishes, Wei On Thursday, October 14, 2021

unread,

Is that possbile to use orbital free DFT code to to drive ab initio MD in CP2K?

Dear Prof. Hutter, Thanks very much for your reply ! Best wishes, Wei On Thursday, October 14, 2021

Oct 14

Oct 14

The other covalent bonds chnaging during constarined MD

Dear group, I am performing constrained dynamics for a system containing two organic molecules and

unread,

The other covalent bonds chnaging during constarined MD

Dear group, I am performing constrained dynamics for a system containing two organic molecules and

Oct 14

Yike Huang, … Thomas Kühne3

Oct 13

A basic question about total energy expression of KS equation

Dear Like Huang, a good introduction is the PhD thesis of Peter Haynes: http://www.tcm.phy.cam.ac.uk/

unread,

A basic question about total energy expression of KS equation

Dear Like Huang, a good introduction is the PhD thesis of Peter Haynes: http://www.tcm.phy.cam.ac.uk/

Oct 13

Gabriele Cesare Sosso

Oct 13

cDFT - potential issue with translational invariance

Hi all. I'm playing around with cDFT, with the idea of quantifying the extent of charge transfer

unread,

cDFT - potential issue with translational invariance

Hi all. I'm playing around with cDFT, with the idea of quantifying the extent of charge transfer

Oct 13

GENG YUAN, Marcella Iannuzzi5

Oct 12

Excessive deformation of Pt slab with one water molecule on top

Dear Marcella, After a ''long-time'' debugging process, we finally realized that we

unread,

Excessive deformation of Pt slab with one water molecule on top

Dear Marcella, After a ''long-time'' debugging process, we finally realized that we

Oct 12

Oct 12

Localized Molecular Orbitals: Hamiltonian in the LMO basis

Dear all, can somebody suggest a way to get the (non-diagonal) Hamiltonian in the basis of localized

unread,

Localized Molecular Orbitals: Hamiltonian in the LMO basis

Dear all, can somebody suggest a way to get the (non-diagonal) Hamiltonian in the basis of localized

Oct 12

Search

Clear search

Close search

Google apps

Main menu