November 2018 Archives by author

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Starting: Thu Nov 1 09:08:41 UTC 2018
Ending: Thu Nov 29 18:27:33 UTC 2018
Messages: 113

• [CP2K-user] [CP2K:10905] Ruthenium Basis Set   Krack Matthias (PSI)
• [CP2K-user] [CP2K:10914] Ruthenium Basis Set   Krack Matthias (PSI)
• [CP2K-user] [CP2K:10913] Re: Initial guess of the density matrix   Krack Matthias (PSI)
• [CP2K-user] [CP2K:10917] Re: Initial guess of the density matrix   Krack Matthias (PSI)
• [CP2K-user] [CP2K:10919] choice of basis and potentials for multiple-layered materials   Krack Matthias (PSI)
• [CP2K-user] [CP2K:10972] SCF convergence in md slowing down   Krack Matthias (PSI)
• [CP2K-user] GAPW convergence for Cu and Ni   Maxime Van den Bossche
• [CP2K-user] cp2k_shell stucked at sending positions   Maxime Van den Bossche
• [CP2K-user] cp2k_shell stucked at sending positions   Maxime Van den Bossche
• [CP2K-user] [CP2K:10927] GAPW convergence for Cu and Ni   Maxime Van den Bossche
• [CP2K-user] Constrained DFT (CDFT) Errors   Brian Day
• [CP2K-user] Constrained DFT (CDFT) Errors   Brian Day
• [CP2K-user] Geometry optimization - several energy evaluations per geometry step   Torstein Fjermestad
• [CP2K-user] Geometry optimization - several energy evaluations per geometry step   Torstein Fjermestad
• [CP2K-user] Two general questions about cell optimization in cp2k   Torstein Fjermestad
• [CP2K-user] SCF convergence in md slowing down   Daniele Fontanari
• [CP2K-user] [CP2K:10972] SCF convergence in md slowing down   Daniele Fontanari
• [CP2K-user] "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   Zdenek Futera
• [CP2K-user] [CP2K:10924] Re: "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   Zhendong Guo
• [CP2K-user] Electric dipole calculated using traditional operator depends on reference point for neutral periodic systems   S. Heidrich
• [CP2K-user] Electric dipole calculated using traditional operator depends on reference point for neutral periodic systems   S. Heidrich
• [CP2K-user] error CPASSERT FAILED PW/PW_GRIS.f:2114   Mohammad Hellani
• [CP2K-user] Constrained DFT (CDFT) Errors   Nico Holmberg
• [CP2K-user] QMMM of Hydrolysis Recation   Kavita
• [CP2K-user] Two general questions about cell optimization in cp2k   Matthias Krack
• [CP2K-user] cp2k on 10 GbE   Peter Kraus
• [CP2K-user] cp2k on 10 GbE   Peter Kraus
• [CP2K-user] cp2k on 10 GbE   Anton Kudelin
• [CP2K-user] [CP2K:10974] CP2K User Survey   Anton Kudelin
• [CP2K-user] cp2k on 10 GbE   Anton Kudelin
• [CP2K-user] cp2k on 10 GbE   Anton Kudelin
• [CP2K-user] [CP2K:10989] CP2K User Survey   Thomas Kühne
• [CP2K-user] CP2K performance on GPUs   Alfio Lazzaro
• [CP2K-user] CP2K performance on GPUs   Alfio Lazzaro
• [CP2K-user] [CP2K:10946] cp2k on 10 GbE   Tiziano Müller
• [CP2K-user] [CP2K:10978] Error in Compilation ARCH files   Tiziano Müller
• [CP2K-user] [CP2K:10978] Error in Compilation ARCH files   Tiziano Müller
• [CP2K-user] Ruthenium Basis Set   Andres Ortega
• [CP2K-user] [CP2K:10905] Ruthenium Basis Set   Andres Ortega
• [CP2K-user] [CP2K:10905] Ruthenium Basis Set   Andres Ortega
• [CP2K-user] Range Separated hybrid XC   Andres Ortega
• [CP2K-user] segmentation fault for Hartree fock calculation   DIPAK PRASAD
• [CP2K-user] Error in Geometry Optimization   Raghav
• [CP2K-user] Doubt's in QMMM exercise   Raghav
• [CP2K-user] cp2k on 10 GbE   Mike Ruggiero
• [CP2K-user] Generating wfn file at conclusion of MD simulation   Vladimir Rybkin
• [CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).   Vladimir Rybkin
• [CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).   Vladimir Rybkin
• [CP2K-user] Total energy increases continuously at 300K water-cluster ab-initio simulation   Vladimir Rybkin
• [CP2K-user] WARNINGS: The Kohn Sham matrix is not 100% occupied. & The cutoff radius is larger than half the minimal cell dimension   Vladimir Rybkin
• [CP2K-user] MD print isse   Vladimir Rybkin
• [CP2K-user] [CP2K:10967] Re: MD print isse   Vladimir Rybkin
• [CP2K-user] [CP2K:10970] Re: MD print isse   Vladimir Rybkin
• [CP2K-user] Water cluster potential energy converges at the higher value than the starting structure(BOMD simulation, NVT )   Golokesh Santra
• [CP2K-user] [CP2K:10887] Water cluster potential energy converges at the higher value than the starting structure(BOMD simulation, NVT )   Golokesh Santra
• [CP2K-user] Total energy increases continuously at 300K water-cluster ab-initio simulation   Golokesh Santra
• [CP2K-user] Error: CP2K and libint were compiled with different LIBINT_MAX_AM.   Golokesh Santra
• [CP2K-user] CP2K User Survey   Ole Schütt
• [CP2K-user] [CP2K:10974] CP2K User Survey   Ole Schütt
• [CP2K-user] Error in Compilation ARCH files   Pradip Si
• [CP2K-user] WARNINGS: The Kohn Sham matrix is not 100% occupied. & The cutoff radius is larger than half the minimal cell dimension   Frederick Stein
• [CP2K-user] WARNINGS: The Kohn Sham matrix is not 100% occupied. & The cutoff radius is larger than half the minimal cell dimension   Frederick Stein
• [CP2K-user] cp2k_shell stucked at sending positions   Geng Sun
• [CP2K-user] cp2k_shell stucked at sending positions   Geng Sun
• [CP2K-user] MD print isse   Weiwei Sun
• [CP2K-user] choice of basis and potentials for multiple-layered materials   Weiwei Sun/孙维威
• [CP2K-user] [CP2K:10967] Re: MD print isse   Weiwei Sun/孙维威
• [CP2K-user] [CP2K:10970] Re: MD print isse   Weiwei Sun/孙维威
• [CP2K-user] [CP2K:10974] Re: MD print isse   Weiwei Sun/孙维威
• [CP2K-user] [CP2K:10983] Re: MD print isse   Weiwei Sun/孙维威
• [CP2K-user] Calculating normal modes for a saddle point structure from NEB   Mohammad Momeni Taheri
• [CP2K-user] Generating wfn file at conclusion of MD simulation   Jerry Tanoury
• [CP2K-user] Generating wfn file at conclusion of MD simulation   Jerry Tanoury
• [CP2K-user] Error: CP2K and libint were compiled with different LIBINT_MAX_AM.   Travis
• [CP2K-user] [CP2K:10974] Re: MD print isse   Travis
• [CP2K-user] Geometry optimization - several energy evaluations per geometry step   Matt W
• [CP2K-user] Electric dipole calculated using traditional operator depends on reference point for neutral periodic systems   Matt W
• [CP2K-user] "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   Matt W
• [CP2K-user] "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   Matt W
• [CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).   Matt W
• [CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).   Matt W
• [CP2K-user] [CP2K:10931] Re: "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   Li-Na Wu
• [CP2K-user] Error regarding QM/MM QM atoms must be fully contained in the same image of the QM box - No wrapping of coordinates is allowed   Yingchun Zhang
• [CP2K-user] More Detailed explanation of TARGET_LIMIT and what's the different with TARGET   Ke Zhou
• [CP2K-user] Fwd: Us congress hearing of maan alsaan Money laundry قضية الكونغجرس لغسيل الأموال للمليادير معن الصانع   sob al
• [CP2K-user] [CP2K:10887] Water cluster potential energy converges at the higher value than the starting structure(BOMD simulation, NVT )   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:10898] Geometry optimization - several energy evaluations per geometry step   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:10901] cutoff convergence problems   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:10911] Re: cutoff convergence problems   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:10927] GAPW convergence for Cu and Ni   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:10993] Re: WARNINGS: The Kohn Sham matrix is not 100% occupied. & The cutoff radius is larger than half the minimal cell dimension   hut... at chem.uzh.ch
• [CP2K-user] CP2K performance on GPUs   foru... at gmail.com
• [CP2K-user] CP2K performance on GPUs   foru... at gmail.com
• [CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).   ganta.pra... at gmail.com
• [CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).   ganta.pra... at gmail.com
• [CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).   ganta.pra... at gmail.com
• [CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).   ganta.pra... at gmail.com
• [CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).   ganta.pra... at gmail.com
• [CP2K-user] visualize the electric field due to a surface on the grid (mesh) of the system box (ABC).   ganta.pra... at gmail.com
• [CP2K-user] "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   wuli... at gmail.com
• [CP2K-user] "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   wuli... at gmail.com
• [CP2K-user] [CP2K:10924] Re: "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   wuli... at gmail.com
• [CP2K-user] "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   wuli... at gmail.com
• [CP2K-user] "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   wuli... at gmail.com
• [CP2K-user] "CPASSERT failed"---kpoint calculations/band structure with hybrid functional PBE0?   wuli... at gmail.com
• [CP2K-user] cutoff convergence problems   hanno.... at kit.edu
• [CP2K-user] cutoff convergence problems   hanno.... at kit.edu
• [CP2K-user] [CP2K:7414] Re: Initial guess of the density matrix   katarína stančiaková
• [CP2K-user] [CP2K:10913] Re: Initial guess of the density matrix   katarína stančiaková
• [CP2K-user] WARNINGS: The Kohn Sham matrix is not 100% occupied. & The cutoff radius is larger than half the minimal cell dimension   katarína stančiaková
• [CP2K-user] WARNINGS: The Kohn Sham matrix is not 100% occupied. & The cutoff radius is larger than half the minimal cell dimension   katarína stančiaková
• [CP2K-user] cMD after metadynamics run with bias potential removed   alchem... at yahoo.co.jp
• [CP2K-user] CP2K MD run step halted/stalled (or time goes to infinity)   Fabian Årén

Last message date: Thu Nov 29 18:27:33 UTC 2018
Archived on: Thu Mar 3 11:47:42 UTC 2022

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