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

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Bhawana Jangra, Jürg Hutter6

9:27 AM

Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex

Hi, I have also tried reducing the SCF convergence threshold to 10⁻⁶. The calculation runs fine for

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Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex

Hi, I have also tried reducing the SCF convergence threshold to 10⁻⁶. The calculation runs fine for

9:27 AM

Alejandro Ibarra Vega

3:10 AM

Molecular orbital discrepancy in CP2K update

Hello, my name is Alejandro Ibarra, and I am currently investigating the electronic structure of α-

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Molecular orbital discrepancy in CP2K update

Hello, my name is Alejandro Ibarra, and I am currently investigating the electronic structure of α-

3:10 AM

Jean-Marie Ducéré, Jürg Hutter3

Apr 7

KPOINTS+SYMMETRY

Hello, Thank you Jürg for your answer! Le lundi 7 avril 2025 à 09:37:04 UTC+2, Jürg Hutter a écrit :

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KPOINTS+SYMMETRY

Hello, Thank you Jürg for your answer! Le lundi 7 avril 2025 à 09:37:04 UTC+2, Jürg Hutter a écrit :

Apr 7

tiankongbuyi, Marcella Iannuzzi3

Apr 7

Optimization of Pt111 structure with dipole correction is difficult to converge

Thank you, Marcella. I will try it . Best regards Xiangyan Hou ---- Replied Message ---- From

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Optimization of Pt111 structure with dipole correction is difficult to converge

Thank you, Marcella. I will try it . Best regards Xiangyan Hou ---- Replied Message ---- From

Apr 7

Yike Huang, Jürg Hutter3

Apr 7

Converting SOC pseudopotential from GTH to UPF format

Dear Prof. Hutter, Thanks for your kindly reply! Very best wishes, Yike 在2025年4月7日星期一 UTC+8 15:37:50

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Converting SOC pseudopotential from GTH to UPF format

Dear Prof. Hutter, Thanks for your kindly reply! Very best wishes, Yike 在2025年4月7日星期一 UTC+8 15:37:50

Apr 7

li lincai, Jürg Hutter4

Apr 7

Speed comparation: the new versions of cp2k are slower than the old

Hi Yes, it is obvious, but why? Can you run the same job with both versions such that the jobs finish

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Speed comparation: the new versions of cp2k are slower than the old

Hi Yes, it is obvious, but why? Can you run the same job with both versions such that the jobs finish

lilin...@gmail.com

Apr 7

mengxiang Fang, Jürg Hutter2

Apr 7

Confused about the charge of CP2K output

Hi it seems the Hirshfeld Implementation in CP2K has sometimes problems with metal atoms. There were

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Confused about the charge of CP2K output

Hi it seems the Hirshfeld Implementation in CP2K has sometimes problems with metal atoms. There were

Apr 7

SAURABH SINGH, Rangsiman Ketkaew3

Apr 6

can this be called convergence in metadynamics?

FESs that you attached do not say anything about the convergence of metadynamics. (one of) The

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can this be called convergence in metadynamics?

FESs that you attached do not say anything about the convergence of metadynamics. (one of) The

Apr 6

Sihem AZIZI, Marcella Iannuzzi2

Apr 6

frequencies of periodic system

Dear Sihem Just remove the keyword INTENSITIES Regards Marcella On Sunday, April 6, 2025 at 12:09:47

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frequencies of periodic system

Dear Sihem Just remove the keyword INTENSITIES Regards Marcella On Sunday, April 6, 2025 at 12:09:47

Apr 6

Apr 3

AIMD Calculation.

Hi, I am trying to run an AIMD calculation. In my directory, I have the XYZ file for water, the

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AIMD Calculation.

Hi, I am trying to run an AIMD calculation. In my directory, I have the XYZ file for water, the

Apr 3

Apr 2

Getting wrong Integrated absolute spin density, while doing AIMD calculation

Hii, I am trying to run AIMD calculations, where I am trying to get a quintet state for Fe(IV)=O

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Getting wrong Integrated absolute spin density, while doing AIMD calculation

Hii, I am trying to run AIMD calculations, where I am trying to get a quintet state for Fe(IV)=O

Apr 2

Apr 1

SCF Convergence in High Impact Energy QM/MM Collisions

Hi CP2K Community, I hope this message finds you well. I am trying to perform a mixed QM/MM high

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SCF Convergence in High Impact Energy QM/MM Collisions

Hi CP2K Community, I hope this message finds you well. I am trying to perform a mixed QM/MM high

Apr 1

Dobromir A Kalchevski, alberto santonocito2

Mar 31

Raman spectrum with TRAVIS for periodic systems

Hi Dobromir, this paper could be interesting for you: https://doi.org/10.1021/acs.jpcb.1c03786 Best

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Raman spectrum with TRAVIS for periodic systems

Hi Dobromir, this paper could be interesting for you: https://doi.org/10.1021/acs.jpcb.1c03786 Best

Mar 31

Fominykh Nikita, … Jürg Hutter4

Mar 31

MoS2 in CP2K and CPMD: identical models give different results

Dear Dr. Konôpka, dear Prof. Hutter, thank you very much for the helpful hints! After additional

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MoS2 in CP2K and CPMD: identical models give different results

Dear Dr. Konôpka, dear Prof. Hutter, thank you very much for the helpful hints! After additional

Mar 31

Akanksha, Jürg Hutter2

Mar 31

"GEOMETRY wrong or EMAX_SPLINE too small!" error in FIST classical MD of water

Hi you most likely have 'overlapping' atoms due to PBC. Please check your input coordinates

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"GEOMETRY wrong or EMAX_SPLINE too small!" error in FIST classical MD of water

Hi you most likely have 'overlapping' atoms due to PBC. Please check your input coordinates

Mar 31

AMOL TAGAD, RUPESH TIWARI2

Mar 31

Problem in cp2k geometry optimization

could you send me the input, I'll have a look? ᐧ On Mon, 31 Mar 2025 at 13:35, AMOL TAGAD <

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Problem in cp2k geometry optimization

could you send me the input, I'll have a look? ᐧ On Mon, 31 Mar 2025 at 13:35, AMOL TAGAD <

Mar 31

劉易, Thomas Kühne2

Mar 30

Pressure Controlling Issue during NPT

Dear Sam, equilibrating the pressure requires requires quite a lot of time. Hence, with a barostat

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Pressure Controlling Issue during NPT

Dear Sam, equilibrating the pressure requires requires quite a lot of time. Hence, with a barostat

Mar 30

Ari Paavo Seitsonen (apsi)

Mar 27

Paris International School on Advanced Computational Materials Science PISACMS, August 2025

Dear Colleagues, PISACMS is back! After eight editions in Paris and one sister school in Bengaluru,

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Paris International School on Advanced Computational Materials Science PISACMS, August 2025

Dear Colleagues, PISACMS is back! After eight editions in Paris and one sister school in Bengaluru,

Mar 27

Vee Mvuleni, Krack Matthias2

Mar 26

Building 2x2x2 TiNi crystal

Hi Vee materials databases like https://legacy.materialsproject.org/materials/mp-571/ allow for the

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Building 2x2x2 TiNi crystal

Hi Vee materials databases like https://legacy.materialsproject.org/materials/mp-571/ allow for the

Mar 26

Rocker Lloyd, … Jürg Hutter3

Mar 26

The calculation of trigonal Al2O3 with PBE0 functional can't converge

Hi the only point I see is the EPS_SCHWARZ value. Try with a smaller value like 10^-8. You should

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The calculation of trigonal Al2O3 with PBE0 functional can't converge

Hi the only point I see is the EPS_SCHWARZ value. Try with a smaller value like 10^-8. You should

Mar 26

Katherine Rasmussen

Mar 20

Script to install dependencies with other compilers (LLVM Flang)

Hello, I would like to build cp2k with LLVM Flang. When building with GNU compilers, I used the tools

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Script to install dependencies with other compilers (LLVM Flang)

Hello, I would like to build cp2k with LLVM Flang. When building with GNU compilers, I used the tools

Mar 20

Mar 19

Cons Qty in Metadynamics

Hello CP2K community! I am relatively new to AIMD, with only around 6 months of practice. I am

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Cons Qty in Metadynamics

Hello CP2K community! I am relatively new to AIMD, with only around 6 months of practice. I am

Mar 19

Sean Larmore, Krack Matthias2

Mar 19

NPT box size not reaching equilibrium with multiple atomic constraints

Hi Sean Are you sure that the FF is set up properly, in particular, did you check if the values for

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NPT box size not reaching equilibrium with multiple atomic constraints

Hi Sean Are you sure that the FF is set up properly, in particular, did you check if the values for

Mar 19

Joan Clark Nicolas, Krack Matthias3

Mar 19

Print SCF to file

Hi The following CP2K input &SCF &PRINT &PROGRAM_RUN_INFO COMMON_ITERATION_LEVELS 1

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Print SCF to file

Hi The following CP2K input &SCF &PRINT &PROGRAM_RUN_INFO COMMON_ITERATION_LEVELS 1

Mar 19

Guozhen Zhang, Augustin Bussy3

Mar 18

out-of-memory issue in hybrid DFT TDDFT calculation in CP2K 2025.01

Thanks, Augustin. I will try using supercell + HFX + gamma-only for TDDFT calculation On Tuesday,

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out-of-memory issue in hybrid DFT TDDFT calculation in CP2K 2025.01

Thanks, Augustin. I will try using supercell + HFX + gamma-only for TDDFT calculation On Tuesday,

Mar 18

Siva Bharadwaj V

Mar 18

Scalapack error in compilation of cp2k

Hi everyone, I am having an error while compiling the cp2k and the error shows this usr/bin/ld: /home

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Scalapack error in compilation of cp2k

Hi everyone, I am having an error while compiling the cp2k and the error shows this usr/bin/ld: /home

Mar 18

Mar 17

U parameter benchmarking for Ni(2+)

Dear all, I am currently running calculations to determine the electronic structure of a 3d

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U parameter benchmarking for Ni(2+)

Dear all, I am currently running calculations to determine the electronic structure of a 3d

Mar 17

Mar 17

CP2K.2025.01 official test failure after compilation

Update: I ran a customized test, and got an error pointing to memory issue. Though on another server

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CP2K.2025.01 official test failure after compilation

Update: I ran a customized test, and got an error pointing to memory issue. Though on another server

Mar 17

Sihem AZIZI, … Jürg Hutter7

Mar 17

Hi you have to reoptimize the structure in CP2K with the identical settings as will be used for the

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Hi you have to reoptimize the structure in CP2K with the identical settings as will be used for the

Mar 17

Mar 16

Inconsistent potential energy between DFT-MD and SCF during NPT_F ensemble simulation

Dear CP2K developers and community, I am running DFT-MD (NPT_F ensemble) simulations in CP2K (version

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Inconsistent potential energy between DFT-MD and SCF during NPT_F ensemble simulation

Dear CP2K developers and community, I am running DFT-MD (NPT_F ensemble) simulations in CP2K (version

Mar 16