June 2023 Archives by subject

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Starting: Thu Jun 1 09:17:20 UTC 2023
Ending: Fri Jun 30 23:27:10 UTC 2023
Messages: 172

• [CP2K-user] [CP2K:18875] Problems with CP2K he requested atomic potential <GTH-PBE-q1>   ABDELILAH AYAD
• [CP2K-user] [CP2K:18876] Problems with CP2K he requested atomic potential <GTH-PBE-q1>   Rizwan Nabi
• [CP2K-user] [CP2K:18878] "KS energy is an abnormal value (NaN/Inf)" problem in GW band structure calculation   yuanyuan he
• [CP2K-user] [CP2K:18879] Is it feasible to port the inner loop of CDFT calculations to AMD GPU architecture?   arsalan hashemi
• [CP2K-user] [CP2K:18880] Encount with problem ------ SCF not NOT converged   Y Han
• [CP2K-user] [CP2K:18881] Re: Encount with problem ------ SCF not NOT converged   Y Han
• [CP2K-user] [CP2K:18882] Problems with converging PW cutoff   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18883] How can I get an example task file of GW calculation?   yuanyuan he
• [CP2K-user] [CP2K:18884] Running NVT AIMD simulation with RPBE D3 in air-water interface system.   zhaoan chen
• [CP2K-user] [CP2K:18884] Running NVT AIMD simulation with RPBE D3 in air-water interface system.   zhaoan chen
• [CP2K-user] [CP2K:18885] Re: Problems with converging PW cutoff   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18885] Re: Problems with converging PW cutoff   Lobna Saeed
• [CP2K-user] [CP2K:18887] basis-set   Jürg Hutter
• [CP2K-user] [CP2K:18887] Re: Problems with converging PW cutoff   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18888] Mulliken population analysis for excited state   Jürg Hutter
• [CP2K-user] [CP2K:18889] GEMC module does not keep stable liquid and vapor phases for water   Jürg Hutter
• [CP2K-user] [CP2K:18890] Running NVT AIMD simulation with RPBE D3 in air-water interface system.   Jürg Hutter
• [CP2K-user] [CP2K:18891] Re: Problems with converging PW cutoff   Jürg Hutter
• [CP2K-user] [CP2K:18892] Re: Problems with converging PW cutoff   Lobna Saeed
• [CP2K-user] [CP2K:18893] Re: Problems with converging PW cutoff   Lobna Saeed
• [CP2K-user] [CP2K:18895] Re: Problems with converging PW cutoff   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18896] NVT Cons Qty increase in simple test   Corrado Bacchiocchi
• [CP2K-user] [CP2K:18897] Increase of the SCF cycles along an AIMD run   Dune André
• [CP2K-user] [CP2K:18897] Increase of the SCF cycles along an AIMD run   Lucas Lodeiro
• [CP2K-user] [CP2K:18899] Re: Problems with converging PW cutoff   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18900] Running NVT AIMD simulation with RPBE D3 in air-water interface system.   zhaoan chen
• [CP2K-user] [CP2K:18901] From experimental CIF to slab calculation   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18902] ConstuQt   Peter Jarowski
• [CP2K-user] [CP2K:18903] Cholesky decomposition failed. Matrix ill conditioned ?   Mohan D sanjay
• [CP2K-user] [CP2K:18904] Re: Cholesky decomposition failed. Matrix ill conditioned ?   Matt Watkins
• [CP2K-user] [CP2K:18904] Re: Cholesky decomposition failed. Matrix ill conditioned ?   SANJAY KUMAR
• [CP2K-user] [CP2K:18906] Incorrect optimized geometry using CELL_OPT   Diego López
• [CP2K-user] [CP2K:18907] Re: Incorrect optimized geometry using CELL_OPT   Marcella Iannuzzi
• [CP2K-user] [CP2K:18908] Re: Incorrect optimized geometry using CELL_OPT   Diego López
• [CP2K-user] [CP2K:18909] molecular polarizability calculated via cp2k is different from psi4 and gaussian09   jin xi
• [CP2K-user] [CP2K:18909] Re: Incorrect optimized geometry using CELL_OPT   Lobna Saeed
• [CP2K-user] [CP2K:18910] Re: Incorrect optimized geometry using CELL_OPT   Lobna Saeed
• [CP2K-user] [CP2K:18911] molecular polarizability calculated via cp2k is different from psi4 and gaussian09   Jürg Hutter
• [CP2K-user] [CP2K:18912] Re: Incorrect optimized geometry using CELL_OPT   Fabian Ducry
• [CP2K-user] [CP2K:18914] molecular polarizability calculated via cp2k is different from psi4 and gaussian09   jin xi
• [CP2K-user] [CP2K:18915] Regarding using Plumed as an external engine for OPES Metadynamics in Cp2k   Anmol
• [CP2K-user] [CP2K:18916] Re: Regarding using Plumed as an external engine for OPES Metadynamics in Cp2k   Ivan Gladich
• [CP2K-user] [CP2K:18916] Re: Regarding using Plumed as an external engine for OPES Metadynamics in Cp2k   Anmol
• [CP2K-user] [CP2K:18918] Re: Encount with problem ------ SCF not NOT converged   Dragoon
• [CP2K-user] [CP2K:18919] Re: Incorrect optimized geometry using CELL_OPT   Diego López
• [CP2K-user] [CP2K:18920] Re: Incorrect optimized geometry using CELL_OPT   fabia... at gmail.com
• [CP2K-user] [CP2K:18921] Re: Incorrect optimized geometry using CELL_OPT   Diego López
• [CP2K-user] [CP2K:18922] Re: Incorrect optimized geometry using CELL_OPT   fabia... at gmail.com
• [CP2K-user] [CP2K:18923] Re: Incorrect optimized geometry using CELL_OPT   Diego López
• [CP2K-user] [CP2K:18924] GEO_OPT towards higher energy with DFU+U method   Hedley Dong
• [CP2K-user] [CP2K:18924] GEO_OPT towards higher energy with DFU+U method   Krack Matthias
• [CP2K-user] [CP2K:18926] Energy increases while running PM6   Deeksha Vasudevan
• [CP2K-user] [CP2K:18926] Infinite Energy while running PM6   Deeksha Vasudevan
• [CP2K-user] [CP2K:18927] fully funded PhD position available   Matt Watkins
• [CP2K-user] [CP2K:18928] RI_MP2 memory   Niamh O'Neill
• [CP2K-user] [CP2K:18928] RI_MP2 memory   Augustin Bussy
• [CP2K-user] [CP2K:18930] Multiple non-bonded forces for atom pairs in FIST   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18930] RI_MP2 memory   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:18932] Multiple non-bonded forces for atom pairs in FIST   Jürg Hutter
• [CP2K-user] [CP2K:18932] Re: Multiple non-bonded forces for atom pairs in FIST   Marcella Iannuzzi
• [CP2K-user] [CP2K:18934] Na DZVP-MOLOPT-SR-GTH-q1 Zn DZVP-MOLOPT-SR-GTH-q20 help needed   Emma Rossi
• [CP2K-user] [CP2K:18935] Can CP2K maintain ALPHA_ BETA_ Is GAMMA constant in NPT_F?   陈东
• [CP2K-user] [CP2K:18936] The set up of scale in the METAVAR section   廉永健（lianyongjian）
• [CP2K-user] [CP2K:18937] k-points vs. supercell approach   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18938] Increase of the SCF cycles along an AIMD run   Dune André
• [CP2K-user] [CP2K:18939] Re: Increase of the SCF cycles along an AIMD run   captain mus
• [CP2K-user] [CP2K:18940] GW100 calculation and S2p line fine structure   Ivan Gladich
• [CP2K-user] [CP2K:18941] Re: k-points vs. supercell approach   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18941] Re: k-points vs. supercell approach   Krack Matthias
• [CP2K-user] [CP2K:18943] Re: k-points vs. supercell approach   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18943] Re: k-points vs. supercell approach   Krack Matthias
• [CP2K-user] [CP2K:18945] Re: k-points vs. supercell approach   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18946] Re: Can CP2K maintain ALPHA_ BETA_ Is GAMMA constant in NPT_F?   Matt Watkins
• [CP2K-user] [CP2K:18947] Compilation errors of CP2K on ubuntu   Jibiao Li
• [CP2K-user] [CP2K:18948] Re: Compilation errors of CP2K on ubuntu   Jibiao Li
• [CP2K-user] [CP2K:18949] Re: Compilation errors of CP2K on ubuntu   Matt Watkins
• [CP2K-user] [CP2K:18950] Re: Compilation errors of CP2K on ubuntu   fabia... at gmail.com
• [CP2K-user] [CP2K:18950] RI_MP2 memory   Niamh O'Neill
• [CP2K-user] [CP2K:18951] Re: Compilation errors of CP2K on ubuntu   Jibiao Li
• [CP2K-user] [CP2K:18952] The example input of water molecule ran into error   Jibiao Li
• [CP2K-user] [CP2K:18954] Aimd Simulation Error   Vahiya Mitanshu
• [CP2K-user] [CP2K:18955] Re: Compilation errors of CP2K on ubuntu   Matt Watkins
• [CP2K-user] [CP2K:18956] Installation problems   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18956] Installation problems   Krack Matthias
• [CP2K-user] [CP2K:18958] Installation problems   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18959] Installation problems   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:18959] Installation problems   Krack Matthias
• [CP2K-user] [CP2K:18960] Installation problems   Krack Matthias
• [CP2K-user] [CP2K:18961]   Jibiao Li
• [CP2K-user] [CP2K:18962] Symmetry broken during Cell optimization of FCC copper   Jibiao Li
• [CP2K-user] [CP2K:18964] Re: Symmetry broken during Cell optimization of FCC copper   Jibiao Li
• [CP2K-user] [CP2K:18965] COLVAR ANGLE_PLANE_PLANE   Liam H
• [CP2K-user] [CP2K:18965] Re: Symmetry broken during Cell optimization of FCC copper   Jibiao Li
• [CP2K-user] [CP2K:18966] Compilation error of cp2k 2023.1 on ubuntu   Jibiao Li
• [CP2K-user] [CP2K:18966] Re: Symmetry broken during Cell optimization of FCC copper   fabia... at gmail.com
• [CP2K-user] [CP2K:18968] electron density analysis visualization issue   SANJAY KUMAR
• [CP2K-user] [CP2K:18968] Run error of toolchain script for cp2k 9.1   Jibiao Li
• [CP2K-user] [CP2K:18969] What's the correct way of specifying parallel compilation with the intel fortran compiler   Jibiao Li
• [CP2K-user] [CP2K:18971] Errors of parallel compilation of cp2k 2023.1   Jibiao Li
• [CP2K-user] [CP2K:18971] Re: What's the correct way of specifying parallel compilation with the intel fortran compiler   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:18973] charge density difference   HUAN BI
• [CP2K-user] [CP2K:18974] Re: electron density analysis visualization issue   Marcella Iannuzzi
• [CP2K-user] [CP2K:18975] Re: charge density difference   Marcella Iannuzzi
• [CP2K-user] [CP2K:18976] Help on adding limit potential to do AIMD simulation in CP2K   horin cham
• [CP2K-user] [CP2K:18977] A problem while using the M06/TZVP   lewis Jiang
• [CP2K-user] [CP2K:18978] Re: Errors of parallel compilation of cp2k 2023.1   Jibiao Li
• [CP2K-user] [CP2K:18979] Re: Run error of toolchain script for cp2k 9.1   Jibiao Li
• [CP2K-user] [CP2K:18980] GEOMETRY wrong or EMAX_SPLINE too small!   Renu Bhati
• [CP2K-user] [CP2K:18981] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Marcella Iannuzzi
• [CP2K-user] [CP2K:18981] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Renu Bhati
• [CP2K-user] [CP2K:18983] Re: Run error of toolchain script for cp2k 9.1   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:18984] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Marcella Iannuzzi
• [CP2K-user] [CP2K:18984] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Renu Bhati
• [CP2K-user] [CP2K:18985] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Renu Bhati
• [CP2K-user] [CP2K:18986] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Renu Bhati
• [CP2K-user] [CP2K:18987] Re: Errors of parallel compilation of cp2k 2023.1   Jibiao Li
• [CP2K-user] [CP2K:18989] BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES   Renu Bhati
• [CP2K-user] [CP2K:18990] Visualization of negative frequencies   'RASHMI BRAHMA' via cp2k
• [CP2K-user] [CP2K:18991] Plotting Metadynamics Colvar with graph.psmp   Liam H
• [CP2K-user] [CP2K:18992] Compile CP2K with CUDA support   Jiuke Chen
• [CP2K-user] [CP2K:18993] Re: Plotting Metadynamics Colvar with graph.psmp   Liam H
• [CP2K-user] [CP2K:18994] Re: drastic change in pressure on changing smoothing   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:18995] Re: Plotting Metadynamics Colvar with graph.psmp   Liam H
• [CP2K-user] [CP2K:18996] Re: Plotting Metadynamics Colvar with graph.psmp   Marcella Iannuzzi
• [CP2K-user] [CP2K:18997] Re: drastic change in pressure on changing smoothing   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:18998] Re: Plotting Metadynamics Colvar with graph.psmp   Liam H
• [CP2K-user] [CP2K:18999] Compilation errors of cp2k 2023.1 on ubuntu 22.04   Jibiao Li
• [CP2K-user] [CP2K:18999] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19001] Re: Plotting Metadynamics Colvar with graph.psmp   Liam H
• [CP2K-user] [CP2K:19002] graph compilation   Krack Matthias
• [CP2K-user] [CP2K:19002] Re: Visualization of negative frequencies   'RASHMI BRAHMA' via cp2k
• [CP2K-user] [CP2K:19003] Re: Visualization of negative frequencies   Victor Volkov
• [CP2K-user] [CP2K:19004] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19005] Compilation errors of cp2k 2023.1 on ubuntu 22.04   Krack Matthias
• [CP2K-user] [CP2K:19007] TiO2 slab not converging   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19008] Compilation errors of cp2k 2023.1 on ubuntu 22.04   Jibiao Li
• [CP2K-user] [CP2K:19008] Re: Plotting Metadynamics Colvar with graph.psmp   Marcella Iannuzzi
• [CP2K-user] [CP2K:19009] Re: drastic change in pressure on changing smoothing   Jürg Hutter
• [CP2K-user] [CP2K:19010] Compilation errors of cp2k 2023.1 on ubuntu 22.04   Krack Matthias
• [CP2K-user] [CP2K:19011] A problem while using the M06/TZVP   Jürg Hutter
• [CP2K-user] [CP2K:19013] Re: TiO2 slab not converging   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19014] Re: TiO2 slab not converging   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19015] metadynamic   廉永健（lianyongjian）
• [CP2K-user] [CP2K:19015] Re: TiO2 slab not converging   Krack Matthias
• [CP2K-user] [CP2K:19017] Re: TiO2 slab not converging   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19018] Re: TiO2 slab not converging   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19018] Re: TiO2 slab not converging   Krack Matthias
• [CP2K-user] [CP2K:19020] Re: TiO2 slab not converging   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19020] Re: TiO2 slab not converging   Krack Matthias
• [CP2K-user] [CP2K:19022] Re: TiO2 slab not converging   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19022] Re: TiO2 slab not converging   Krack Matthias
• [CP2K-user] [CP2K:19024] Re: TiO2 slab not converging   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19024] Terrible lattice constant of FCC copper from cell optimization   Jibiao Li
• [CP2K-user] [CP2K:19025] Why SCF not converged for a simple cluster calculation   Jibiao Li
• [CP2K-user] [CP2K:19027] Re: Visualization of negative frequencies   'RASHMI BRAHMA' via cp2k
• [CP2K-user] [CP2K:19027] Re: Visualization of negative frequencies   Victor Volkov
• [CP2K-user] [CP2K:19028] Terrible lattice constant of FCC copper from cell optimization   Jürg Hutter
• [CP2K-user] [CP2K:19030] Re: TiO2 slab not converging   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19031] Terrible lattice constant of FCC copper from cell optimization   Jibiao Li
• [CP2K-user] [CP2K:19032] Terrible lattice constant of FCC copper from cell optimization   Jürg Hutter
• [CP2K-user] [CP2K:19032] The example input of water molecule ran into error   Renu Bhati
• [CP2K-user] [CP2K:19033] Terrible lattice constant of FCC copper from cell optimization   Jibiao Li
• [CP2K-user] [CP2K:19034] Terrible lattice constant of FCC copper from cell optimization   Jürg Hutter
• [CP2K-user] [CP2K:19035] Terrible lattice constant of FCC copper from cell optimization   Jibiao Li
• [CP2K-user] [CP2K:19037] Convergence problem with cobalt oxide Cu3O4   Diego López
• [CP2K-user] [CP2K:19038] Nosé-Hoover thermostat mass(es) during NVT molecular dynamics   'Chiara Ribaldone' via cp2k
• [CP2K-user] [CP2K:19039] Re: TiO2 slab not converging   Jürg Hutter
• [CP2K-user] [CP2K:19039] Running Cp2k in parallel using thread in a PC   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19040] Terrible lattice constant of FCC copper from cell optimization   Jibiao Li
• [CP2K-user] [CP2K:19041] Terrible lattice constant of FCC copper from cell optimization   Jürg Hutter
• [CP2K-user] [CP2K:19043] Re: Plotting Metadynamics Colvar with graph.psmp   Liam H
• [CP2K-user] [CP2K:19043] Terrible lattice constant of FCC copper from cell optimization   Jibiao Li

Last message date: Fri Jun 30 23:27:10 UTC 2023
Archived on: Fri Jun 30 23:27:27 UTC 2023

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