cp2k

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

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sumit agrawal, hut...@chem.uzh.ch7

Oct 25

How to optimized dimer or higher cluster in cp2k

Dear Prof. Hutter, Thank you for all the suggestions. Very helpful!!! On Mon, Oct 25, 2021 at 2:58 PM

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How to optimized dimer or higher cluster in cp2k

Dear Prof. Hutter, Thank you for all the suggestions. Very helpful!!! On Mon, Oct 25, 2021 at 2:58 PM

Oct 25

jerryt...@gmail.com

Oct 25

Error message when building v8.2

Hi, I am getting the following error(s) when building v8.2 with Intel OneAPI 2021.3. It seems the

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Error message when building v8.2

Hi, I am getting the following error(s) when building v8.2 with Intel OneAPI 2021.3. It seems the

Oct 25

Oct 24

Vibrational Analysis of molecule inside the lattice

Hii, I am interested in calculating vibrational spectra of organic molecule (CF3H) inside the N2

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Vibrational Analysis of molecule inside the lattice

Hii, I am interested in calculating vibrational spectra of organic molecule (CF3H) inside the N2

Oct 24

Oct 24

Some basic problems about aimd with cp2k

Dear CP2K users I would like to perform a chemical reaction simulation with aimd method in cp2k. I

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Some basic problems about aimd with cp2k

Dear CP2K users I would like to perform a chemical reaction simulation with aimd method in cp2k. I

Oct 24

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

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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

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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

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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

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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

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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.

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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

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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

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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

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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

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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

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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

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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

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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

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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,

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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

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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

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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

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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

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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

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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:

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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

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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

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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

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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

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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/

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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

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