December 2024 Archives by date

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Starting: Mon Dec 2 15:12:05 UTC 2024
Ending: Tue Dec 31 09:55:25 UTC 2024
Messages: 66

• [CP2K-user] [CP2K:20940] GW+BSE calculations SELF_CONSISTENCY   Maxime Hodée
• [CP2K-user] [CP2K:20941] Calculation of charged defects   'Junyu' via cp2k
• [CP2K-user] [CP2K:20942] input file for simulation of chemical reactions.   Aswathi J
• [CP2K-user] [CP2K:20943] How to use the SIRIUS module in CP2K to calculate iron cells and output a molden file   敬显武
• [CP2K-user] [CP2K:20943] How to use the SIRIUS module in CP2K to calculate iron cells and output a molden file   Jürg Hutter
• [CP2K-user] [CP2K:20945] Energy from restart file not equal to energy at the end of geo opt   Bram Van der Linden
• [CP2K-user] [CP2K:20946] DC-DFT; ADMM with Non-Hybrid DFA   Will Borrelli
• [CP2K-user] [CP2K:20946] DC-DFT; ADMM with Non-Hybrid DFA   Jürg Hutter
• [CP2K-user] [CP2K:20947] Energy from restart file not equal to energy at the end of geo opt   Jürg Hutter
• [CP2K-user] [CP2K:20949] Energy from restart file not equal to energy at the end of geo opt   Bram Van der Linden
• [CP2K-user] [CP2K:20950] Energy from restart file not equal to energy at the end of geo opt   Bram Van der Linden
• [CP2K-user] [CP2K:20951] Re: Energy Instabilities in SCF Convergence of High Impact Energy Collisions   Nicholas Laws
• [CP2K-user] [CP2K:20952] DC-DFT; ADMM with Non-Hybrid DFA   Will Borrelli
• [CP2K-user] [CP2K:20953] constrained DFT with vc-relax   Elham M.Goliaei
• [CP2K-user] [CP2K:20953] constrained DFT with vc-relax   Jürg Hutter
• [CP2K-user] [CP2K:20954] DC-DFT; ADMM with Non-Hybrid DFA   Jürg Hutter
• [CP2K-user] [CP2K:20955] DC-DFT; ADMM with Non-Hybrid DFA   Will Borrelli
• [CP2K-user] [CP2K:20956] bulk electrolyte aimd simulation   ll qian
• [CP2K-user] [CP2K:20957] Re: GW+BSE calculations SELF_CONSISTENCY   Maximilian Graml
• [CP2K-user] [CP2K:20958] Running CP2K Regression Tests   Umar Yahaya
• [CP2K-user] [CP2K:20959] Running CP2K Regression Tests   Krack Matthias
• [CP2K-user] [CP2K:20960] Running CP2K Regression Tests   Umar Yahaya
• [CP2K-user] [CP2K:20961] Running CP2K Regression Tests   Krack Matthias
• [CP2K-user] [CP2K:20962] Running CP2K Regression Tests   Umar Yahaya
• [CP2K-user] [CP2K:20963] Checking the stability and the most stable adsorbed site of molecule on MgO(100) surface   Naina Sethi
• [CP2K-user] [CP2K:20964] Wrong distance between geometrical centres and RMSD values reported in metadynLog   Edwin Helbert Aponte Angarita
• [CP2K-user] [CP2K:20965] Spin polarization and multiplicity optimization   Dong-Hui Xu
• [CP2K-user] [CP2K:20967] Wrong distance between geometrical centres and RMSD values reported in metadynLog   Albert Makhmudov
• [CP2K-user] [CP2K:20966] For DFT calculation of metallic system   xuan Garrett
• [CP2K-user] [CP2K:20968] Wrong distance between geometrical centres and RMSD values reported in metadynLog   Edwin Helbert Aponte Angarita
• [CP2K-user] [CP2K:20969] Wrong distance between geometrical centres and RMSD values reported in metadynLog   Edwin Helbert Aponte Angarita
• [CP2K-user] [CP2K:20971] Re: For DFT calculation of metallic system   Frederick Stein
• [CP2K-user] [CP2K:20971] Re: For DFT calculation of metallic system   xuan Garrett
• [CP2K-user] [CP2K:20973] Re: For DFT calculation of metallic system   Frederick Stein
• [CP2K-user] [CP2K:20978] ENERGY_FORCE calculation not converging on same ENERGY runs   Hezhou Zhang
• [CP2K-user] [CP2K:20974] Resolving MPI limitations with the wavelet Poisson solver for a large system   Xing Wang
• [CP2K-user] [CP2K:20978] CPASSERT failed in qmmm_init.F:780   MP
• [CP2K-user] [CP2K:20975] Wrong distance between geometrical centres and RMSD values reported in metadynLog   Marcella Iannuzzi
• [CP2K-user] [CP2K:20976] Why are the minima and fes.dat generated by the graph program inconsistent?   'John' via cp2k
• [CP2K-user] [CP2K:20976] Wrong distance between geometrical centres and RMSD values reported in metadynLog   Edwin Helbert Aponte Angarita
• [CP2K-user] [CP2K:20977] Re: For DFT calculation of metallic system   xuan Garrett
• [CP2K-user] [CP2K:20980] ENERGY_FORCE calculation not converging on same ENERGY runs   Jürg Hutter
• [CP2K-user] [CP2K:20981] ENERGY_FORCE calculation not converging on same ENERGY runs   Jürg Hutter
• [CP2K-user] [CP2K:20982] Re: For DFT calculation of metallic system   Jürg Hutter
• [CP2K-user] [CP2K:20983] Re: For DFT calculation of metallic system   xuan Garrett
• [CP2K-user] [CP2K:20984] Re: Problems of setting collective variables in constrained AIMD simulation   jiawei ge
• [CP2K-user] [CP2K:20985] ENERGY_FORCE calculation not converging on same ENERGY runs   Hezhou Zhang
• [CP2K-user] [CP2K:20987] METADYNAMICS run to move atoms apart   Vallabh Vasudevan
• [CP2K-user] [CP2K:20987] Geometry Optimization   Hana
• [CP2K-user] [CP2K:20989] Re: METADYNAMICS run to move atoms apart   Marcella Iannuzzi
• [CP2K-user] [CP2K:20989] CPASSERT failed error   Miguel RP
• [CP2K-user] [CP2K:20990] CPASSERT failed error   Krack Matthias
• [CP2K-user] [CP2K:20991] ENERGY_FORCE calculation not converging on same ENERGY runs   Jürg Hutter
• [CP2K-user] [CP2K:20992] CPASSERT failed for Raman calculation by using HSE06+ADMM   'Wang Kai' via cp2k
• [CP2K-user] [CP2K:20993] CPASSERT failed error   Miguel RP
• [CP2K-user] [CP2K:20993] CPASSERT failed error   Miguel RP
• [CP2K-user] [CP2K:20994] CPASSERT failed for Raman calculation by using HSE06+ADMM   Jürg Hutter
• [CP2K-user] [CP2K:20995] Derivatives of hamiltonion with respect to nuclear coordinates   Siddharth Pandya
• [CP2K-user] [CP2K:20996] CPASSERT issue   Miguel RP
• [CP2K-user] [CP2K:20997] CPASSERT issue   Jürg Hutter
• [CP2K-user] [CP2K:20998] Performing constant potential simulation   xuan Garrett
• [CP2K-user] [CP2K:20999] Error compiling cp2k on Apple Mac M3   'Vidushi Sharma' via cp2k
• [CP2K-user] [CP2K:21000] Error compiling cp2k on Apple Mac M3   Krack Matthias
• [CP2K-user] [CP2K:21002] Difficulty in optimizing geometries using Constrained DFT   'Akanksha' via cp2k
• [CP2K-user] [CP2K:21001] Europium complex   Leonardo Serafim
• [CP2K-user] [CP2K:21004] Re: Europium complex   Martin Konôpka

Last message date: Tue Dec 31 09:55:25 UTC 2024
Archived on: Tue Dec 31 09:55:30 UTC 2024

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