cp2k

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

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ma455...@gmail.com

7:25 PM

Convergence issue

Hi all, I'm new in using CP2K. I'm currently calculating pure silicon with one vacancy, but

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Convergence issue

Hi all, I'm new in using CP2K. I'm currently calculating pure silicon with one vacancy, but

7:25 PM

4:37 PM

Setting up QM/MM system

Dear all, im still new to cp2k and im trying to set up a QM/MM system between the histidines of my

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Setting up QM/MM system

Dear all, im still new to cp2k and im trying to set up a QM/MM system between the histidines of my

4:37 PM

Rohit Dhariwal, Ole Schütt3

1:31 PM

Availability of cp2k docker image

Thank you for your reply, Ole. It'll be really helpful if you could add some images to DockerHub.

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Availability of cp2k docker image

Thank you for your reply, Ole. It'll be really helpful if you could add some images to DockerHub.

1:31 PM

Sebastian Muraru2

8:32 AM

Install on SGE Cluster w CentOS

I am not sure whether what I have done is "correct", but one may follow the following steps

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Install on SGE Cluster w CentOS

I am not sure whether what I have done is "correct", but one may follow the following steps

8:32 AM

12:51 AM

Error message: Setting the ELPA real_kernel failed

Dear all When running some simple test calculation this error message occurred, the problem is

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Error message: Setting the ELPA real_kernel failed

Dear all When running some simple test calculation this error message occurred, the problem is

12:51 AM

salome.ll...@gmail.com

Dec 1

Convergence problems on a B3LYP geometry optimisation of an heme group

Dear all, I am running a geometry optimisation of a heme group bound to different ligands and the

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Convergence problems on a B3LYP geometry optimisation of an heme group

Dear all, I am running a geometry optimisation of a heme group bound to different ligands and the

Dec 1

Kushagra Agrawal, Fabian Ducry3

Dec 1

SCF cycle energy going crazy in QM/MM cal with hybrids

Hi Fabian Thanks for your response. I tried your suggestions, but that did not help me. My SCF cycle

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SCF cycle energy going crazy in QM/MM cal with hybrids

Hi Fabian Thanks for your response. I tried your suggestions, but that did not help me. My SCF cycle

Dec 1

Hang LYU, … Sayyed Jalil Mahdizadeh4

Nov 30

A question about running plumed together with cp2k

Hi, I have the same problem. Can I kindly ask if you could fix the problem? Regards, Jalil. On

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A question about running plumed together with cp2k

Hi, I have the same problem. Can I kindly ask if you could fix the problem? Regards, Jalil. On

Nov 30

Pedro Maximiano

Nov 29

Error reading coordinates from restart file in QM/MM force mixing calculations

Dear CP2K users and developers I'm trying to do QM/MM simulations of a condensation reaction

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Error reading coordinates from restart file in QM/MM force mixing calculations

Dear CP2K users and developers I'm trying to do QM/MM simulations of a condensation reaction

Nov 29

Niharendu Choudhury

Nov 29

Metal ion solution BO-MD simulation

I would like to run an ab-initio BO-MD simulation of one M+ and one Cl- ion in water. Question No. 1:

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Metal ion solution BO-MD simulation

I would like to run an ab-initio BO-MD simulation of one M+ and one Cl- ion in water. Question No. 1:

Nov 29

Junbo Lu, Dawid das3

Nov 28

How to fix O-H bond

Hi, Thank you very much! Do you have some detailed input? I have seen the manual about this section,

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How to fix O-H bond

Hi, Thank you very much! Do you have some detailed input? I have seen the manual about this section,

Nov 28

Moser Mario, … Nikhil Maroli6

Nov 28

you can select the most nearest architecture or suitable arch from the list. Refer the installation

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you can select the most nearest architecture or suitable arch from the list. Refer the installation

Nov 28

Niharendu Choudhury

Nov 28

I would like to run a bulk BOMD simulation in NPT ensemble, can anyone provide me with a sample input

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I would like to run a bulk BOMD simulation in NPT ensemble, can anyone provide me with a sample input

Nov 28

ışılay öztürk, Thomas Kühne3

Nov 25

GEOMETRY wrong or EMAX_SPLINE too small

Thank you so much for this information. Now, it's more clear for me thank u. 22 Kasım 2021

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GEOMETRY wrong or EMAX_SPLINE too small

Thank you so much for this information. Now, it's more clear for me thank u. 22 Kasım 2021

Nov 25

Binquan Luan, hut...@chem.uzh.ch3

Nov 25

van der Waals cutoff vs. system size

Hi Juerg, Thanks for clarification. Can you help explain how the van der Waals interaction is

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van der Waals cutoff vs. system size

Hi Juerg, Thanks for clarification. Can you help explain how the van der Waals interaction is

Nov 25

ChunLin Fang, Alfio Lazzaro2

Nov 25

How to enable cuBlas in CP2K?

I'm not sure I understand your request. ACC is libcusmm (no libsmm), ie the CUDA version, which

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How to enable cuBlas in CP2K?

I'm not sure I understand your request. ACC is libcusmm (no libsmm), ie the CUDA version, which

Nov 25

mayank...@gmail.com, Alfio Lazzaro3

Nov 25

CP2K (git:9a7b4d7) libxc compilation error

Have you tried to do a fresh install? Something went wrong, I don't see anything wrong... Il

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CP2K (git:9a7b4d7) libxc compilation error

Have you tried to do a fresh install? Something went wrong, I don't see anything wrong... Il

Nov 25

ASSIDUO Network

Nov 24

What does SYMMETRY in &CELL do or mean?

Hi there, I was wondering if you could tell me that the SYMMETRY section under &CELL does. I know

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What does SYMMETRY in &CELL do or mean?

Hi there, I was wondering if you could tell me that the SYMMETRY section under &CELL does. I know

Nov 24

Nicholas Winner, Krack Matthias (PSI)2

Nov 24

Fixed band occupations during SCF

Hi Nick The code looks like a stand-alone program reading a CP2K WFN restart file and writing the

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Fixed band occupations during SCF

Hi Nick The code looks like a stand-alone program reading a CP2K WFN restart file and writing the

Nov 24

Nov 23

QMMM MD crashed

Dear CP2K developers, I have a problem with QM/MM molecular dynamics. I tried to use the QM/MM method

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QMMM MD crashed

Dear CP2K developers, I have a problem with QM/MM molecular dynamics. I tried to use the QM/MM method

Nov 23

Sayyed Jalil Mahdizadeh

Nov 23

Hi, What is the optimum values of D3_SCALING for PM6 method?

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Hi, What is the optimum values of D3_SCALING for PM6 method?

Nov 23

ma455...@gmail.com, Ric V5

Nov 23

Calculation of EPR hyperfine coupling tensors

Hi Ricardo, I don't know this either. Best, Hongyang 在2021年11月23日星期二 UTC+11 下午10:25:45<vieir..

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Calculation of EPR hyperfine coupling tensors

Hi Ricardo, I don't know this either. Best, Hongyang 在2021年11月23日星期二 UTC+11 下午10:25:45<vieir..

Nov 23

Wan-Lu Li, Frederick Stein2

Nov 23

RI basis optimization

Dear Wanlu, Generally speaking, you should not mix GTH pseudopotentials with all-electron basis sets

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RI basis optimization

Dear Wanlu, Generally speaking, you should not mix GTH pseudopotentials with all-electron basis sets

Nov 23

Nov 23

fixed electronic structure

Dear All, Is there a way, how one can calculate the Total Energy with previously calculated wave-

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fixed electronic structure

Dear All, Is there a way, how one can calculate the Total Energy with previously calculated wave-

Nov 23

Nov 23

binding energy of Pd and CeO2(1 1 0) greater than 0

Hello all, I put the Pd single atom on the CeO2 (1 1 0) and (1 1 1) surface to calculate the binding

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binding energy of Pd and CeO2(1 1 0) greater than 0

Hello all, I put the Pd single atom on the CeO2 (1 1 0) and (1 1 1) surface to calculate the binding

Nov 23

Nov 22

Hi there One of the older discussions suggests that to add all the PDOS data to get the TDOS but I am

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Hi there One of the older discussions suggests that to add all the PDOS data to get the TDOS but I am

Nov 22

Nov 22

Transition state search with Dimer method

Hi all, I used transition state search with dimer method and get several files after program aborted

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Transition state search with Dimer method

Hi all, I used transition state search with dimer method and get several files after program aborted

Nov 22

Mozhdeh Mohammadpour

Nov 22

stepwise optimization

Hello, I am using CP2K 6.1. I would like to optimize alpha glycine (with a monoclinic unit cell) in a

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stepwise optimization

Hello, I am using CP2K 6.1. I would like to optimize alpha glycine (with a monoclinic unit cell) in a

Nov 22

Mozhdeh Mohammadpour, … Matt Watkins4

Nov 22

potential_type for B3LYP, periodic system

Hi Matt, Thanks for your helpful response. Yes, I used ' MULTIPLE_UNIT_CELL 3 3 3' to enlarge

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potential_type for B3LYP, periodic system

Hi Matt, Thanks for your helpful response. Yes, I used ' MULTIPLE_UNIT_CELL 3 3 3' to enlarge

Nov 22

Sayyed Jalil Mahdizadeh

Nov 22

Hi all, I am doing QMMM Meta simulation but it crashed after 12 ps with this error: *****************

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Hi all, I am doing QMMM Meta simulation but it crashed after 12 ps with this error: *****************

Nov 22

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