June 2019 Archives by subject

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Starting: Sun Jun 2 01:20:59 UTC 2019
Ending: Sun Jun 30 23:40:59 UTC 2019
Messages: 98

• [CP2K-user] [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Stanislav Šimko
• [CP2K-user] [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Frederick Stein
• [CP2K-user] [CP2K:11762] Lagrange Multipliers Units   Patrick Gono
• [CP2K-user] [CP2K:11773] Re: missing atoms in cell after REORDER   Mozhdeh
• [CP2K-user] [CP2K:11773] Re: missing atoms in cell after REORDER   Travis
• [CP2K-user] [CP2K:11823] Re: CP2K performance on GPUs   CNelson
• [CP2K-user] [CP2K:11824] free energy calculation in pimd   Webb Foo
• [CP2K-user] [CP2K:11831] Density of State Calculation for graphite (DOS)   Patrick Gono
• [CP2K-user] [CP2K:11835] Wave-function update   Krack Matthias (PSI)
• [CP2K-user] [CP2K:11835] Wave-function update   Fabio Ribeiro
• [CP2K-user] [CP2K:11843] Nearest neighbour error   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11846] suggest a gpu test job   JULITA INCA CHIROQUE
• [CP2K-user] [CP2K:11846] suggest a gpu test job   Alfio Lazzaro
• [CP2K-user] [CP2K:11846] suggest a gpu test job   CNelson
• [CP2K-user] [CP2K:11860] Installing SIRIUS   Tiziano Müller
• [CP2K-user] [CP2K:11860] Installing SIRIUS   TheMryorga
• [CP2K-user] [CP2K:11862] Restarting path integral MD simulation (PIGLET)   Thomas Kühne
• [CP2K-user] [CP2K:11864] Restarting path integral MD simulation (PIGLET)   Unmesh Mondal
• [CP2K-user] [CP2K:11868] Restarting cell/geo opt project   Patrick Gono
• [CP2K-user] [CP2K:11868] Restarting cell/geo opt project   kazimieras tamoliunas
• [CP2K-user] [CP2K:11870] Is it necessary to perform frequency calculations for the optimized geometry in cp2k?   Kee Choon Wee
• [CP2K-user] [CP2K:11870] Is it necessary to perform frequency calculations for the optimized geometry in cp2k?   Mohammad Shakiba
• [CP2K-user] [CP2K:11875] Restarting cell/geo opt project   Patrick Gono
• [CP2K-user] [CP2K:11877] Is it necessary to perform frequency calculations for the optimized geometry in cp2k?   Kee Choon Wee
• [CP2K-user] [CP2K:11878] Is it cp2k or CP2K?   Patrick Gono
• [CP2K-user] [CP2K:11881] DFT+U with Ti and O   Krack Matthias (PSI)
• [CP2K-user] [CP2K:11881] DFT+U with Ti and O   kazimieras tamoliunas
• [CP2K-user] [CP2K:11900] Non-zero exit code detected   Tiziano Müller
• [CP2K-user] [CP2K:11900] Non-zero exit code detected   Hongyang Ma
• [CP2K-user] [CP2K:11907] difference in HF energies between cp2k and gamess   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11907] difference in HF energies between cp2k and gamess   pavan kumar behara
• [CP2K-user] [CP2K:11909] Density of State Plotting   Patrick Gono
• [CP2K-user] [CP2K:11912] Density of State Plotting   Nimali Rathnayake
• [CP2K-user] [CP2K:11915] Cores to use the H2O_64 benchmark   Thomas Kühne
• [CP2K-user] [CP2K:11916] Cores to use the H2O_64 benchmark   Julita Inca Chiroque
• [CP2K-user] [CP2K:11921] Selecting cutoff from the Energy and NGRID data   Patrick Gono
• [CP2K-user] [CP2K:11921] Selecting cutoff from the Energy and NGRID data   Ramanish Singh
• [CP2K-user] [CP2K:11930] Selecting cutoff from the Energy and NGRID data   Patrick Gono
• [CP2K-user] [CP2K:11930] Selecting cutoff from the Energy and NGRID data   Ramanish Singh
• [CP2K-user] collective variable for metadynamics   Nicolás Marcelo Rozas Castro
• [CP2K-user] collective variable for metadynamics   Marcella Iannuzzi
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   Alfio Lazzaro
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   Alfio Lazzaro
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   Alfio Lazzaro
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   Alfio Lazzaro
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   Alfio Lazzaro
• [CP2K-user] Compiling CP2K6.1 with the minimal packages   JULITA INCA CHIROQUE
• [CP2K-user] Cores to use the H2O_64 benchmark   Julita Inca Chiroque
• [CP2K-user] Cores used in geometric optimisation of Benzene   Stuti Vora
• [CP2K-user] Cores used in geometric optimisation of Benzene   Matt W
• [CP2K-user] Cores used in geometric optimisation of Benzene   Stuti Vora
• [CP2K-user] Cores used in geometric optimisation of Benzene   Matt W
• [CP2K-user] cp2k-toolchain "libint-v2.5.0-cp2k-lmax-5" problem   Zang, Hang
• [CP2K-user] CP2K compiled with GCC8.1 on Broadwell architecture   Julita Inca Chiroque
• [CP2K-user] Density of State Plotting   Nimali Rathnayake
• [CP2K-user] DFT+U with Ti and O   kazimieras tamoliunas
• [CP2K-user] difference in HF energies between cp2k and gamess   pavan kumar behara
• [CP2K-user] difference in HF energies between cp2k and gamess   Matt W
• [CP2K-user] difference in HF energies between cp2k and gamess   pavan kumar behara
• [CP2K-user] excitation amplitude in TDDFPT   Fan Tian
• [CP2K-user] excitation amplitude in TDDFPT   Matt W
• [CP2K-user] Help about AIMD equilibration time for liquid water and water interface simulation   唐博
• [CP2K-user] How to choose an suitable R_CUTOFF for DFT-D3 , the function is BLYP? The default value is 10 in the mamual   唐博
• [CP2K-user] Installing SIRIUS   TheMryorga
• [CP2K-user] Is it cp2k or CP2K?   Kavita
• [CP2K-user] Is it necessary to perform frequency calculations for the optimized geometry in cp2k?   Mohammad Shakiba
• [CP2K-user] Kinetic Energy from Velocities   Claudio
• [CP2K-user] Kinetic Energy from Velocities   fei
• [CP2K-user] Kinetic Energy from Velocities   Matt W
• [CP2K-user] Kinetic Energy from Velocities   fei
• [CP2K-user] Kinetic Energy from Velocities   Matt W
• [CP2K-user] Modern Fortran Survey   Tiziano Müller
• [CP2K-user] Modern Fortran Survey   Alfio Lazzaro
• [CP2K-user] MOTION > BAND > K_SPRING default units   Alex
• [CP2K-user] Nearest neighbour error   bobs your uncle
• [CP2K-user] Non-zero exit code detected   Hongyang Ma
• [CP2K-user] Positions as "HPC-specialist"   Thomas Kühne
• [CP2K-user] Preparing input file for mm/forcefield section   Amit Gupta
• [CP2K-user] question about the periodic condition in NPT_F with QMMM   SUNG-SIK
• [CP2K-user] question about the periodic condition in NPT_F with QMMM   Matt W
• [CP2K-user] Restarting cell/geo opt project   kazimieras tamoliunas
• [CP2K-user] Restarting path integral MD simulation (PIGLET)   Unmesh Mondal
• [CP2K-user] RHEL7   Josh W
• [CP2K-user] RHEL7   Jerry Tanoury
• [CP2K-user] RHEL7   Shobhit Chaturvedi
• [CP2K-user] RHEL7   Josh W
• [CP2K-user] Selecting cutoff from the Energy and NGRID data   Ramanish Singh
• [CP2K-user] some problem with input file: external file cannot be opened   董济超
• [CP2K-user] some problem with input file: external file cannot be opened   Travis
• [CP2K-user] suggest a gpu test job   CNelson
• [CP2K-user] V100 GPUs   CNelson
• [CP2K-user] Weird behavior for Lagrange Multipliers   Alejandro Ramos
• [CP2K-user] 答复: [CP2K:11925] Re: some problem with input file: external file cannot be opened   dong jichao

Last message date: Sun Jun 30 23:40:59 UTC 2019
Archived on: Thu Mar 3 11:47:43 UTC 2022

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