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rashe...@gmail.com
,
Frederick Stein
5
Jul 26
Why did CP2K run Geometry Optimization with no motion subsection?
Fair enough. many thanks, eftsrd On Thursday, July 25, 2024 at 10:47:35 PM UTC+3 Frederick Stein
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Why did CP2K run Geometry Optimization with no motion subsection?
Fair enough. many thanks, eftsrd On Thursday, July 25, 2024 at 10:47:35 PM UTC+3 Frederick Stein
Jul 26
Michela Benazzi
,
Frederick Stein
5
Jul 26
Extremely High Temperature and Pressure Increase using NPT
There is a howto on optimizing the CUTOFF in the manual (https://manual.cp2k.org/trunk/methods/dft/
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Extremely High Temperature and Pressure Increase using NPT
There is a howto on optimizing the CUTOFF in the manual (https://manual.cp2k.org/trunk/methods/dft/
Jul 26
nat zip
, …
Tian-Ning Chen
6
Jul 26
NEB-CI Distances rep too large
Dear Dr. Iannuzzi Just a quick questions I cannot figure it out. What is the unit of DISTANCES REP in
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NEB-CI Distances rep too large
Dear Dr. Iannuzzi Just a quick questions I cannot figure it out. What is the unit of DISTANCES REP in
Jul 26
Mu Tong
Jul 26
ROKS for excited states.
Hi everyone, I'm new to CP2K. I'm trying to use the ROKS method and LOW_SPIN_ROKS keywords to
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ROKS for excited states.
Hi everyone, I'm new to CP2K. I'm trying to use the ROKS method and LOW_SPIN_ROKS keywords to
Jul 26
Niamh O'Neill
,
Frederick Stein
3
Jul 25
RPA and MP2 electron density not printing as expected
Dear Niamh, My bug fix is now a part of CP2K's master trunk and will be a part of the next CP2K
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RPA and MP2 electron density not printing as expected
Dear Niamh, My bug fix is now a part of CP2K's master trunk and will be a part of the next CP2K
Jul 25
samuele...@hotmail.it
,
Krack Matthias
2
Jul 25
Issue running AIMD of a charged system (singlet multiplicity)
Hi Samuele I suspect you start with a relaxed structure and the SCF iteration converges smoothly in
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Issue running AIMD of a charged system (singlet multiplicity)
Hi Samuele I suspect you start with a relaxed structure and the SCF iteration converges smoothly in
Jul 25
Lenard Carroll
, …
Frederick Stein
3
Jul 25
Issues Compiling CP2K on HPC
COSMA and HDF5 (both written in C++) are also used by CP2K but can be turned off to build the
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Issues Compiling CP2K on HPC
COSMA and HDF5 (both written in C++) are also used by CP2K but can be turned off to build the
Jul 25
John Herr
, …
ışılay öztürk
3
Jul 24
wB97X-D functional with libxc-3.0.0
Hello, In this input did you try to apply wB97-D or wB97X-D3.. I am trying to use wB97-D so any feed
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wB97X-D functional with libxc-3.0.0
Hello, In this input did you try to apply wB97-D or wB97X-D3.. I am trying to use wB97-D so any feed
Jul 24
Lenard Carroll
Jul 23
Is this possible in CP2K?
Let's say I have a system of N atoms with M of them not constrained. I want to calculate the
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Is this possible in CP2K?
Let's say I have a system of N atoms with M of them not constrained. I want to calculate the
Jul 23
Muhammad Saleh
,
Marcella Iannuzzi
2
Jul 23
REFTRAJ EVAL NONE to generate the cube files
Hi MuS How do you expect to get the electronic density cube file without calculating the electronic
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REFTRAJ EVAL NONE to generate the cube files
Hi MuS How do you expect to get the electronic density cube file without calculating the electronic
Jul 23
sreehari B R
,
Michela Benazzi
2
Jul 23
AIMD on Na surface
Hi! I am new to CP2K, but I am still curious. Is CHARGE 0 just an initial condition here? Best On
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AIMD on Na surface
Hi! I am new to CP2K, but I am still curious. Is CHARGE 0 just an initial condition here? Best On
Jul 23
Niccolò Di Eugenio
,
Krack Matthias
9
Jul 22
CP2K Restart
Hi all, This was solved, thank you very much! Niccolò Il giorno lunedì 22 luglio 2024 alle 12:06:01
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CP2K Restart
Hi all, This was solved, thank you very much! Niccolò Il giorno lunedì 22 luglio 2024 alle 12:06:01
Jul 22
jiyuan wei
,
Johann Pototschnig
2
Jul 22
install cp2k (+cuda) with spack
This error indicates that the BLAS library is not correctly linked. You could check if one is
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install cp2k (+cuda) with spack
This error indicates that the BLAS library is not correctly linked. You could check if one is
Jul 22
Vibhav Yadav
, …
Marcella Iannuzzi
7
Jul 21
XC_FUNCTIONAL SCAN
Hi Vibhav Yadav The problem is not the functional, but the charge -2. The SCF converges decently
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XC_FUNCTIONAL SCAN
Hi Vibhav Yadav The problem is not the functional, but the charge -2. The SCF converges decently
Jul 21
Tian-Ning Chen
Jul 19
Slow SCF convergence
Dear CP2K expert As I try to perform cell optimization for my zeolite system, the SCF convergence
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Slow SCF convergence
Dear CP2K expert As I try to perform cell optimization for my zeolite system, the SCF convergence
Jul 19
Tian-Ning Chen
,
Frederick Stein
3
Jul 18
Cholesky decompose failed: the matrix is not positive definite or ill-conditioned
Dear Frederick Thank you for your help. Now problem is resolved. Much appreciation Tian-Ning Chen
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Cholesky decompose failed: the matrix is not positive definite or ill-conditioned
Dear Frederick Thank you for your help. Now problem is resolved. Much appreciation Tian-Ning Chen
Jul 18
Zac Smith
Jul 18
Can we add the Herzberg-Teller Effect to the CP2K calculation?
Dear CP2K community, I'm currently working on the calculation of the radiative rate. Comparing
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Can we add the Herzberg-Teller Effect to the CP2K calculation?
Dear CP2K community, I'm currently working on the calculation of the radiative rate. Comparing
Jul 18
aarondesk
, …
Arup Sarkar
15
Jul 18
Applying electric field
Hello everyone, The above discussion regarding the application of the static electric field in
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Applying electric field
Hello everyone, The above discussion regarding the application of the static electric field in
gqhe...@gmail.com
Jul 18
Emma Stevens
Jul 16
GFN1-XTB for QM/MM
Hi all, I'm trying to perform QM/MM umbrella sampling on a small molecule system in water using
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GFN1-XTB for QM/MM
Hi all, I'm trying to perform QM/MM umbrella sampling on a small molecule system in water using
Jul 16
Simone Ritarossi
Jul 16
Hanging job during MD
Dear all, during my MD (ENSEMBLE LANGEVIN), after about 600 timesteps, I have the run freeze without
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Hanging job during MD
Dear all, during my MD (ENSEMBLE LANGEVIN), after about 600 timesteps, I have the run freeze without
Jul 16
Simone Ritarossi
2
Jul 16
Hanging job during MD
Dear all, during my MD (ENSEMBLE LANGEVIN), after about 600 timesteps, I have the run freeze without
unread,
Hanging job during MD
Dear all, during my MD (ENSEMBLE LANGEVIN), after about 600 timesteps, I have the run freeze without
Jul 16
AMAR GHOSH
Jul 16
adbf-QM/MM simulation script
I have make input file for a system. but it does not run. please help me. I dont know where is the
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adbf-QM/MM simulation script
I have make input file for a system. but it does not run. please help me. I dont know where is the
Jul 16
Leonardo Serafim
,
Marcella Iannuzzi
4
Jul 16
Metadynamics 2 CVs
Hi Leo, From what you write I would guess that the problem is in the value of one of the CV for one
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Metadynamics 2 CVs
Hi Leo, From what you write I would guess that the problem is in the value of one of the CV for one
Jul 16
Jordan Hale
, …
Frederick Stein
3
Jul 15
Problem with cp_eri_mme_interface.F in cp2k v2024.1
Dear all, This is a known bug of the compiler (see there). We are testing the compiler versions 9.5
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Problem with cp_eri_mme_interface.F in cp2k v2024.1
Dear all, This is a known bug of the compiler (see there). We are testing the compiler versions 9.5
Jul 15
Yike Huang
,
Jürg Hutter
3
Jul 12
Why does the energy of the lowest band not decrease monotonously when increasing size of basis sets?
Thanks for reminding me! Yes I only remember the total energy is variational and for orbital energy I
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Why does the energy of the lowest band not decrease monotonously when increasing size of basis sets?
Thanks for reminding me! Yes I only remember the total energy is variational and for orbital energy I
Jul 12
许旭辉
Jul 12
Output files and process based on LRTDDFT
Dear Developer, Sorry to bother you! I am a rookie in CP2K and find it quite challenging to apply the
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Output files and process based on LRTDDFT
Dear Developer, Sorry to bother you! I am a rookie in CP2K and find it quite challenging to apply the
Jul 12
Stanislav Bachurin
,
Jürg Hutter
3
Jul 11
Strange Electronic density on regular grids for Na
Thank you, Jürg! четверг, 11 июля 2024 г. в 10:32:54 UTC+3, Jürg Hutter: Hi this most likely due to
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Strange Electronic density on regular grids for Na
Thank you, Jürg! четверг, 11 июля 2024 г. в 10:32:54 UTC+3, Jürg Hutter: Hi this most likely due to
Jul 11
Ivan Bosch
Jul 10
cp2k compiled without plumed cmake
I have installed cp2k+plumed with spack but when I try to run it, I get this: ___ * / \ * [ABORT] *
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cp2k compiled without plumed cmake
I have installed cp2k+plumed with spack but when I try to run it, I get this: ___ * / \ * [ABORT] *
Jul 10
Johann Pototschnig
2
Jul 10
unlimited stackszise leads to timeouts
Is there a recommended size? On Wednesday, July 10, 2024 at 10:56:03 AM UTC+2 Johann Pototschnig
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unlimited stackszise leads to timeouts
Is there a recommended size? On Wednesday, July 10, 2024 at 10:56:03 AM UTC+2 Johann Pototschnig
Jul 10
Martin Konôpka
,
Krack Matthias
5
Jul 9
My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.
Dear Matthias, You are right! The “ulimit -s unlimited” command did it! First I did not use it
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My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.
Dear Matthias, You are right! The “ulimit -s unlimited” command did it! First I did not use it
Jul 9