July 2025 Archives by subject

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Starting: Tue Jul 1 02:32:52 UTC 2025
Ending: Thu Jul 31 08:38:31 UTC 2025
Messages: 117

• [CP2K-user] [CP2K:21605] CP2K Calculation Errors for IR and Raman Intensities with PBE0/B3LYP   Yanyan Zhang
• [CP2K-user] [CP2K:21605] CP2K calculation on a large system facing FFT error   Sayed Ahmad Almohri
• [CP2K-user] [CP2K:21607] Fixing charges of subsystem instead of total charge   Andreas Döll
• [CP2K-user] [CP2K:21607] Re: How to compute and output the dipole of the whole system during AIMD simulations?   Guozhen Zhang
• [CP2K-user] [CP2K:21608] Regarding the .pot file in the QM/MM   Siva Bharadwaj V
• [CP2K-user] [CP2K:21610] Asterisks (******************) in CP2K Polarizability Tensor Calculation Output: Possible Causes and Solutions?   li ki
• [CP2K-user] [CP2K:21610] EAM Force Field for Au   Siva Bharadwaj V
• [CP2K-user] [CP2K:21610] SCF Energy confusion and problems   'Iñigo Iribarren' via cp2k
• [CP2K-user] [CP2K:21613] Re: SCF Energy confusion and problems   Marcella Iannuzzi
• [CP2K-user] [CP2K:21613] Re: SCF Energy confusion and problems   'Iñigo Iribarren' via cp2k
• [CP2K-user] [CP2K:21615] Re: Asterisks (******************) in CP2K Polarizability Tensor Calculation Output: Possible Causes and Solutions?   Beliz Gökmen
• [CP2K-user] [CP2K:21616] QM/MM calculation with Ca surface   Siva Bharadwaj V
• [CP2K-user] [CP2K:21617] Re: QM/MM calculation with Ca surface   Siva Bharadwaj V
• [CP2K-user] [CP2K:21618] CONSTRAINT WARNING WITH PSF/PDB   Ben siu
• [CP2K-user] [CP2K:21619] Re: CONSTRAINT WARNING WITH PSF/PDB   Ben siu
• [CP2K-user] [CP2K:21620] Re: CP2K Calculation Errors for IR and Raman Intensities with PBE0/B3LYP   Frederick Stein
• [CP2K-user] [CP2K:21621] DFTB calculations KILLED BY SIGNAL: 9 (Killed)   bijaya pathak
• [CP2K-user] [CP2K:21622] CPASSERT failed in input_enumeration_types.F   Thibaut Véry
• [CP2K-user] [CP2K:21622] Re: DFTB calculations KILLED BY SIGNAL: 9 (Killed)   Konstantin Tokarev
• [CP2K-user] [CP2K:21624] Re: CPASSERT failed in input_enumeration_types.F   Marcella Iannuzzi
• [CP2K-user] [CP2K:21625] Re: DFTB calculations KILLED BY SIGNAL: 9 (Killed)   bijaya pathak
• [CP2K-user] [CP2K:21626] Re: DFTB calculations KILLED BY SIGNAL: 9 (Killed)   Konstantin Tokarev
• [CP2K-user] [CP2K:21627] Re: DFTB calculations KILLED BY SIGNAL: 9 (Killed)   bijaya pathak
• [CP2K-user] [CP2K:21628] Re: DFTB calculations KILLED BY SIGNAL: 9 (Killed)   Konstantin Tokarev
• [CP2K-user] [CP2K:21629] Running dftb with mio-1-1 and 3ob parameters   bijaya pathak
• [CP2K-user] [CP2K:21630] Re: Running dftb with mio-1-1 and 3ob parameters   Johann Pototschnig
• [CP2K-user] [CP2K:21631] Re: Running dftb with mio-1-1 and 3ob parameters   bijaya pathak
• [CP2K-user] [CP2K:21632] "Internal periodicity" constraints for CELL_OPT with multiple unit cells   Konstantin Tokarev
• [CP2K-user] [CP2K:21633] CPASSERT failed in input_enumeration_types.F   Krack Matthias
• [CP2K-user] [CP2K:21633] Re: Running dftb with mio-1-1 and 3ob parameters   Johann Pototschnig
• [CP2K-user] [CP2K:21635] Re: Running dftb with mio-1-1 and 3ob parameters   bijaya pathak
• [CP2K-user] [CP2K:21635] Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)   hamid zabihi
• [CP2K-user] [CP2K:21636] Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)   hamid zabihi
• [CP2K-user] [CP2K:21637] Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)   abd el ali el omrani
• [CP2K-user] [CP2K:21639] Re: Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)   Marcella Iannuzzi
• [CP2K-user] [CP2K:21640] DD-CAM in CP2k   Michele Loriso
• [CP2K-user] [CP2K:21640] Re: Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)   Daniele Passerone
• [CP2K-user] [CP2K:21642] Re: DD-CAM in CP2k   Frederick Stein
• [CP2K-user] [CP2K:21643] CPASSERT failed in input_enumeration_types.F   Thibaut Véry
• [CP2K-user] [CP2K:21643] Re: DD-CAM in CP2k   Michele Loriso
• [CP2K-user] [CP2K:21645] Re: DD-CAM in CP2k   Frederick Stein
• [CP2K-user] [CP2K:21646] CPASSERT failed in input_enumeration_types.F   Thibaut Véry
• [CP2K-user] [CP2K:21646] Re: Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)   hamid zabihi
• [CP2K-user] [CP2K:21648] Error Installing LIBINT   Stanley Koeswandi Harliman
• [CP2K-user] [CP2K:21648] SCF convergence   Sihem AZIZI
• [CP2K-user] [CP2K:21650] FortranCon 2025 Announcement   Alfio Lazzaro
• [CP2K-user] [CP2K:21651] Re: SCF convergence   Johann Pototschnig
• [CP2K-user] [CP2K:21652] Help Needed: CP2K SCF Convergence Issues on RuO₂ (110) Surface with OER Intermediates   HackerBean
• [CP2K-user] [CP2K:21652] Re: Changing project name iteratively | CP2K/SLURM Automation   Michela Benazzi
• [CP2K-user] [CP2K:21653] Help Needed: CP2K SCF Convergence Issues on RuO₂ (110) Surface with OER Intermediates   HackerBean
• [CP2K-user] [CP2K:21654] Re: Help Needed: CP2K SCF Convergence Issues on RuO₂ (110) Surface with OER Intermediates   Konstantin Tokarev
• [CP2K-user] [CP2K:21655] Differences in energy calculation results for single molecules   Soma
• [CP2K-user] [CP2K:21655] Re: Help Needed: CP2K SCF Convergence Issues on RuO₂ (110) Surface with OER Intermediates   Marcella Iannuzzi
• [CP2K-user] [CP2K:21657] Re: Differences in energy calculation results for single molecules   Frederick Stein
• [CP2K-user] [CP2K:21657] Surface adsorption energy input file examples   Alex Espinoza
• [CP2K-user] [CP2K:21658] Step number range for FES calculation from RESTART file   Mawuli
• [CP2K-user] [CP2K:21660] Re: SCF convergence   Sihem AZIZI
• [CP2K-user] [CP2K:21661] Re: SCF convergence   Frederick Stein
• [CP2K-user] [CP2K:21662] Error Installing LIBINT   Krack Matthias
• [CP2K-user] [CP2K:21662] Re: SCF convergence   Johann Pototschnig
• [CP2K-user] [CP2K:21664] Error Installing LIBINT   Konstantin Tokarev
• [CP2K-user] [CP2K:21665] Implementation Suggestion: job not running due to some SLURM parameters   Michela Benazzi
• [CP2K-user] [CP2K:21665] Implementation Suggestion: job not running due to some SLURM parameters   Krack Matthias
• [CP2K-user] [CP2K:21667] Implementation Suggestion: job not running due to some SLURM parameters   Michela Benazzi
• [CP2K-user] [CP2K:21668] NPT_F stress tensor calculation   James
• [CP2K-user] [CP2K:21668] Re: SCF convergence   Sihem AZIZI
• [CP2K-user] [CP2K:21669] NPT_F stress tensor calculation   Krack Matthias
• [CP2K-user] [CP2K:21670] Error Installing LIBINT   Stanley Koeswandi Harliman
• [CP2K-user] [CP2K:21670] Error Installing LIBINT   Stanley Koeswandi Harliman
• [CP2K-user] [CP2K:21673] number of cores   Sihem AZIZI
• [CP2K-user] [CP2K:21674] Calculating the d-band centre of a system comprising an adsorbate-metal surface system   Arka Prava Sarkar
• [CP2K-user] [CP2K:21674] Re: number of cores   Frederick Stein
• [CP2K-user] [CP2K:21676] Hydronium_distance CV   bijaya pathak
• [CP2K-user] [CP2K:21677] Implementation Suggestion: job not running due to some SLURM parameters   Michela Benazzi
• [CP2K-user] [CP2K:21677] The calculations with transition dipole moments   li wang
• [CP2K-user] [CP2K:21678] Implementation Suggestion: job not running due to some SLURM parameters   Krack Matthias
• [CP2K-user] [CP2K:21680] Charged cell in AIMD using PBC   Hasan Tunçer
• [CP2K-user] [CP2K:21680] qs_dftb_parameters.F error . a bug?   'Karl Irikura' via cp2k
• [CP2K-user] [CP2K:21681] The calculations with transition dipole moments   Jürg Hutter
• [CP2K-user] [CP2K:21682] Charged cell in AIMD using PBC   Jürg Hutter
• [CP2K-user] [CP2K:21684] Re: Hydronium_distance CV   Ivan Gladich
• [CP2K-user] [CP2K:21685] Re: Hydronium_distance CV   Marcella Iannuzzi
• [CP2K-user] [CP2K:21686] CP2K version 2025.2 released   Ole Schütt
• [CP2K-user] [CP2K:21687] Hydronium_distance CV   Ivan Gladich
• [CP2K-user] [CP2K:21687] Re: Hydronium_distance CV   bijaya pathak
• [CP2K-user] [CP2K:21689] NEB module trying to read an input file   Andy Wang
• [CP2K-user] [CP2K:21690] Implementation Suggestion: job not running due to some SLURM parameters   Michela Cavalieri
• [CP2K-user] [CP2K:21691] [CP2K] Process Killed (Signal 9) during SCF initialization — No error in output.   Hanaa Sari
• [CP2K-user] [CP2K:21691] Implementation Suggestion: job not running due to some SLURM parameters   Michela Cavalieri
• [CP2K-user] [CP2K:21693] Re: [CP2K] Process Killed (Signal 9) during SCF initialization — No error in output.   Frederick Stein
• [CP2K-user] [CP2K:21694] Alchemical change: how to set up atom mapping for complete molecule deletion (e.g., methane solvation free energy)   ice ZQing
• [CP2K-user] [CP2K:21695] Building Cp2k with NVIDIA HPC SDK   jona... at hotmail.com
• [CP2K-user] [CP2K:21696] Help with Constrained DFT geometry optimization   Vishnu Raghuraman
• [CP2K-user] [CP2K:21696] Re: Building Cp2k with NVIDIA HPC SDK   jona... at hotmail.com
• [CP2K-user] [CP2K:21698] Re: Building Cp2k with NVIDIA HPC SDK   Frederick Stein
• [CP2K-user] [CP2K:21699] Discrepancy in using Range-Separated Hybrid Functional with D4 Correction   Lim Jia Yang
• [CP2K-user] [CP2K:21699] Re: Help with Constrained DFT geometry optimization   Marcella Iannuzzi
• [CP2K-user] [CP2K:21700] Fwd: Need help regarding cp2k   Kaustubh Pathak
• [CP2K-user] [CP2K:21701] Fwd: Need help regarding cp2k   朱雀
• [CP2K-user] [CP2K:21702] Re: Help with Constrained DFT geometry optimization   Vishnu Raghuraman
• [CP2K-user] [CP2K:21703] Fwd: Need help regarding cp2k   朱雀
• [CP2K-user] [CP2K:21704] Fwd: Need help regarding cp2k   Kaustubh Pathak
• [CP2K-user] [CP2K:21705] Fwd: Need help regarding cp2k   Jürg Hutter
• [CP2K-user] [CP2K:21706] Fwd: Need help regarding cp2k   朱雀
• [CP2K-user] [CP2K:21707] Fwd: Need help regarding cp2k   Kaustubh Pathak
• [CP2K-user] [CP2K:21708] Fwd: Need help regarding cp2k   Jürg Hutter
• [CP2K-user] [CP2K:21709] Fwd: Need help regarding cp2k   朱雀
• [CP2K-user] [CP2K:21710] Fwd: Need help regarding cp2k   Kaustubh Pathak
• [CP2K-user] [CP2K:21711] Fwd: Need help regarding cp2k   朱雀
• [CP2K-user] [CP2K:21713] Fwd: Need help regarding cp2k   Kaustubh Pathak
• [CP2K-user] [CP2K:21713] Re: Building Cp2k with NVIDIA HPC SDK   朱雀
• [CP2K-user] [CP2K:21714] Fwd: Need help regarding cp2k   Que Zhu
• [CP2K-user] [CP2K:21715] Discrepancy in using Range-Separated Hybrid Functional with D4 Correction   Jürg Hutter
• [CP2K-user] [CP2K:21717] Alchemical change: how to set up atom mapping for complete molecule deletion (e.g., methane solvation free energy)   ice ZQing
• [CP2K-user] [CP2K:21717] Discrepancy in using Range-Separated Hybrid Functional with D4 Correction   Johann Pototschnig
• [CP2K-user] [CP2K:21718] Alchemical change: how to set up atom mapping for complete molecule deletion (e.g., methane solvation free energy)   Que Zhu
• [CP2K-user] [EXTERNAL] Re: [CP2K:21679] qs_dftb_parameters.F error . a bug?   'Irikura, Karl K. Dr. (Fed)' via cp2k

Last message date: Thu Jul 31 08:38:31 UTC 2025
Archived on: Thu Jul 31 08:38:56 UTC 2025

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