October 2025 Archives by subject

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Starting: Wed Oct 1 22:18:55 UTC 2025
Ending: Thu Oct 30 14:10:10 UTC 2025
Messages: 70

• [CP2K-user] [CP2K:21872] Questions on feasibility double hybrids >500 atom system   bmk
• [CP2K-user] [CP2K:21873] Isolated atom energies   bmk
• [CP2K-user] [CP2K:21874] Re: Questions on feasibility double hybrids >500 atom system   Frederick Stein
• [CP2K-user] [CP2K:21875] Re: Questions on feasibility double hybrids >500 atom system   bmk
• [CP2K-user] [CP2K:21876] Jobs stops after the first iteration for molecule adsorbed on Au(111) having 400 Au atoms   Naina Sethi
• [CP2K-user] [CP2K:21877] Inquiry about constrained MD in CP2K   Jianzhi
• [CP2K-user] [CP2K:21877] Periodic system + CHARGEs (constant charge DFT)   Michela Cavalieri
• [CP2K-user] [CP2K:21878] RESP charges   Bita Raheb
• [CP2K-user] [CP2K:21881] Full charge density cube is zero everywhere   hfruchtl
• [CP2K-user] [CP2K:21882] How to Perform Hybrid Functional Calculations on La2O3 and CeO2 without ADMM?   yis... at 163.com
• [CP2K-user] [CP2K:21882] REMD in Cp2k   Arzoo Jangra
• [CP2K-user] [CP2K:21884] Calculating DOS cp2k tutorial - Density of states wrong?   Andreas Döll
• [CP2K-user] [CP2K:21884] Geometry optimization can't converge and output trajectory   Anqi Qiu
• [CP2K-user] [CP2K:21885] Geometry optimization can't converge and output trajectory   Krack, Matthias
• [CP2K-user] [CP2K:21886] Full charge density cube is zero everywhere   Jürg Hutter
• [CP2K-user] [CP2K:21888] Full charge density cube is zero everywhere   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:21888] Full charge density cube is zero everywhere   Jürg Hutter
• [CP2K-user] [CP2K:21890] Full charge density cube is zero everywhere   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:21890] Which all-electron basis sets are suitable for liquids?   Xu Heseri
• [CP2K-user] [CP2K:21891] Which all-electron basis sets are suitable for liquids?   Jürg Hutter
• [CP2K-user] [CP2K:21892] RI-RPA   Diganta Dasgupta
• [CP2K-user] [CP2K:21892] Which all-electron basis sets are suitable for liquids?   Xu Heseri
• [CP2K-user] [CP2K:21893] RI-RPA   Diganta Dasgupta
• [CP2K-user] [CP2K:21895] How to Perform Hybrid Functional Calculations on La2O3 and CeO2 without ADMM?   Jürg Hutter
• [CP2K-user] [CP2K:21895] Re: RI-RPA   Frederick Stein
• [CP2K-user] [CP2K:21896] how to convert the xyz file to cif   Uzma Sattar
• [CP2K-user] [CP2K:21897] how to convert the xyz file to cif   Alex Espinoza
• [CP2K-user] [CP2K:21898] how to convert the xyz file to cif   Uzma Sattar
• [CP2K-user] [CP2K:21899] how to convert the xyz file to cif   Alex Espinoza
• [CP2K-user] [CP2K:21900] how to convert the xyz file to cif   Uzma Sattar
• [CP2K-user] [CP2K:21902] Geometry optimization can't converge and output trajectory   聪刘
• [CP2K-user] [CP2K:21902] How to Perform Hybrid Functional Calculations on La2O3 and CeO2 without ADMM?   yis... at 163.com
• [CP2K-user] [CP2K:21904] Geometry optimization can't converge and output trajectory   Konstantin Tokarev
• [CP2K-user] [CP2K:21904] Geometry optimization can't converge and output trajectory   聪刘
• [CP2K-user] [CP2K:21905] Geometry optimization can't converge and output trajectory   聪刘
• [CP2K-user] [CP2K:21906] DFTB hamiltonian with d-electrons   Ben Hourahine
• [CP2K-user] [CP2K:21907] how to convert the xyz file to cif   Alex Espinoza
• [CP2K-user] [CP2K:21908] How to Perform Hybrid Functional Calculations on La2O3 and CeO2 without ADMM?   Jürg Hutter
• [CP2K-user] [CP2K:21909] DFTB hamiltonian with d-electrons   Jürg Hutter
• [CP2K-user] [CP2K:21910] A possibility of CP2K implementation of r2SCAN-3c?   Ji Woong Yu
• [CP2K-user] [CP2K:21911] Question on QM/MM and CDFT in CP2K   Moon Yang
• [CP2K-user] [CP2K:21913] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL   Ravi Kumar
• [CP2K-user] [CP2K:21913] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL   xuan Garrett
• [CP2K-user] [CP2K:21915] Inquiry about SCF Convergence Issues with the Diagonalization Method in CP2K   yis... at 163.com
• [CP2K-user] [CP2K:21916] The "Cholesky decompose failed" error occurs when employing an ECP pseudopotential for calculations involving periodic systems.   yis... at 163.com
• [CP2K-user] [CP2K:21917] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL   Ravi Kumar
• [CP2K-user] [CP2K:21917] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL   xuan Garrett
• [CP2K-user] [CP2K:21918] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL   Ravi Kumar
• [CP2K-user] [CP2K:21919] Query regarding slow-growth method in AIMD   章乐申（粉川桜雪）
• [CP2K-user] [CP2K:21920] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL   xuan Garrett
• [CP2K-user] [CP2K:21921] Fermi surface visualization/ Kpoints related to &DFT&PRINT&MO   Mohammadreza Shirazi
• [CP2K-user] [CP2K:21923] International CP2K-GROMACS Autumn School (Sept 30 – Oct 1, 2025, Paderborn)   Xin Wu
• [CP2K-user] [CP2K:21924] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL   Ravi Kumar
• [CP2K-user] [CP2K:21924] Real space representation of S and KS matrices with k-points   Dmitry Ryndyk
• [CP2K-user] [CP2K:21925] adding cube files   Rubee Soni
• [CP2K-user] [CP2K:21926] The "Cholesky decompose failed" error occurs when employing an ECP pseudopotential for calculations involving periodic systems.   Que Zhu
• [CP2K-user] [CP2K:21927] Inquiry about SCF Convergence Issues with the Diagonalization Method in CP2K   Que Zhu
• [CP2K-user] [CP2K:21929] Re: Real space representation of S and KS matrices with k-points   Augustin Bussy
• [CP2K-user] [CP2K:21930] Re: Real space representation of S and KS matrices with k-points   Augustin Bussy
• [CP2K-user] [CP2K:21931] Re: Real space representation of S and KS matrices with k-points   Dmitry Ryndyk
• [CP2K-user] [CP2K:21932] Inquiry about SCF Convergence Issues with the Diagonalization Method in CP2K   Johann Pototschnig
• [CP2K-user] [CP2K:21933] Re: Real space representation of S and KS matrices with k-points   Dmitry Ryndyk
• [CP2K-user] [CP2K:21933] Re: Real space representation of S and KS matrices with k-points   Fabian Ducry
• [CP2K-user] [CP2K:21935] Re: Real space representation of S and KS matrices with k-points   Dmitry Ryndyk
• [CP2K-user] [CP2K:21935] Re: Real space representation of S and KS matrices with k-points   Fabian Ducry
• [CP2K-user] [CP2K:21937] density fitting auxbasis in cp2k   yj jiang
• [CP2K-user] [CP2K:21937] Re: Real space representation of S and KS matrices with k-points   Dmitry Ryndyk
• [CP2K-user] [CP2K:21939] Re: density fitting auxbasis in cp2k   Frederick Stein
• [CP2K-user] [RAC RT #326762] [CP2K:21870] Re: Unusable FFTW?   Sheppard, Raymond W
• [CP2K-user] [RAC RT #326762] [CP2K:21879] Re: Unusable FFTW?   Raymond Sheppard

Last message date: Thu Oct 30 14:10:10 UTC 2025
Archived on: Mon Nov 3 09:48:09 UTC 2025

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