July 2025 Archives by subject

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Starting: Tue Jul 1 02:32:52 UTC 2025
Ending: Mon Jul 14 07:04:39 UTC 2025
Messages: 54

• [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

Last message date: Mon Jul 14 07:04:39 UTC 2025
Archived on: Mon Jul 14 07:04:45 UTC 2025

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