August 2018 Archives by date

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Starting: Wed Aug 1 03:37:57 UTC 2018
Ending: Fri Aug 31 12:28:34 UTC 2018
Messages: 110

• [CP2K:10589] Setting Electronic Temperature in Fermi-Dirac smearing   Lucas Lodeiro
• Error in optimizing cromium based MOF using TPSS functional   Reshma Jose
• Clarification on cell size and range   gaston.... at gmail.com
• [CP2K:10589] Setting Electronic Temperature in Fermi-Dirac smearing   Kendric Roberts
• [CP2K:10591] Error in optimizing cromium based MOF using TPSS functional   hut... at chem.uzh.ch
• [CP2K:10592] Clarification on cell size and range   hut... at chem.uzh.ch
• [CP2K:10593] Error in optimizing cromium based MOF using TPSS functional   Reshma Jose
• [CP2K:10595] Error in optimizing cromium based MOF using TPSS functional   hut... at chem.uzh.ch
• Clarification on cell size and range   gaston.... at gmail.com
• [CP2K:10596] Error in optimizing cromium based MOF using TPSS functional   Reshma Jose
• D4 Dispersion Correction in CP2k?   M. Brehm
• [CP2K:10600] D4 Dispersion Correction in CP2k?   hut... at chem.uzh.ch
• BSSE for each frame of a trajectory   ganta.pra... at gmail.com
• BSSE for each frame of a trajectory   Matt W
• MOS in Molden Format   Luca
• BSSE for each frame of a trajectory   ganta.pra... at gmail.com
• Equilibration in NVT MD run   Raghav
• Equilibration in NVT MD run   M. Brehm
• [CP2K:10607] Re: Equilibration in NVT MD run   raghav saxena
• PBE0 convergence with Rh atoms   Peter Kraus
• Optimizing a water molecule   charitha perera
• [CP2K:10607] Re: Equilibration in NVT MD run   Lucas Lodeiro
• [CP2K:10610] Optimizing a water molecule   Lucas Lodeiro
• calculate Raman spectra under high pressure   lico... at gmail.com
• [CP2K:10610] Optimizing a water molecule   charitha perera
• Fermi surface visualization   NGastaPooh
• Clarification for the BSSE printed energies   Sharma SRK Chaitanya Yamijala
• Running CDFT Tutorial Calculation on Cluster   Brian Day
• Running CDFT Tutorial Calculation on Cluster   Brian Day
• prb when runing a cell opt   celio angel
• Semi empirical methods for liquid water slab   Ivan Gladich
• doping problem in a system   celio angel
• [CP2K:10621] doping problem in a system   Krack Matthias (PSI)
• doping problem in a system   celio angel
• Coming up with initial SCF guesses   James Dean
• doping problem in a system   James Dean
• Pseudopotential generation and basis set optimisation   Nicolas Gastellu
• Clarification for the BSSE printed energies   Sharma SRK Chaitanya Yamijala
• Clarification for the BSSE printed energies   Matt W
• [CP2K:10627] Re: Clarification for the BSSE printed energies   Sharma SRK Chaitanya Yamijala
• DFTB problems with mio-1-1 parameter set   terra... at gmail.com
• Broyden Mixing - K Points and Smear for Surface Energy Calculations   Jonathan Kaufman
• electrostatic decoupling   Xiaoming Wang
• Broyden Mixing - K Points and Smear for Surface Energy Calculations   James Dean
• Coordination Number type Collective Variable   Raghav
• [CP2K:10629] DFTB problems with mio-1-1 parameter set   hut... at chem.uzh.ch
• [CP2K:10630] Broyden Mixing - K Points and Smear for Surface Energy Calculations   hut... at chem.uzh.ch
• [CP2K:10623] Coming up with initial SCF guesses   hut... at chem.uzh.ch
• [CP2K:10615] Clarification for the BSSE printed energies   hut... at chem.uzh.ch
• [CP2K:10631] electrostatic decoupling   hut... at chem.uzh.ch
• [CP2K:10630] Broyden Mixing - K Points and Smear for Surface Energy Calculations   Jonathan Kaufman
• [CP2K:10631] electrostatic decoupling   Xiaoming Wang
• DFTB problems with mio-1-1 parameter set   terra... at gmail.com
• R_LDOS   Andres Ortega
• [CP2K:10636] Clarification for the BSSE printed energies   Sharma SRK Chaitanya Yamijala
• [CP2K:10636] Clarification for the BSSE printed energies   Matt W
• [CP2K:10644] Clarification for the BSSE printed energies   Sharma SRK Chaitanya Yamijala
• [CP2K:10641] Re: DFTB problems with mio-1-1 parameter set   hut... at chem.uzh.ch
• [CP2K:10640] electrostatic decoupling   hut... at chem.uzh.ch
• Coordination Number type Collective Variable   Marcella Iannuzzi
• R_LDOS   Marcella Iannuzzi
• [CP2K:10648] Re: Coordination Number type Collective Variable   raghav saxena
• [CP2K:10642] Clarification for the BSSE printed energies   hut... at chem.uzh.ch
• R_LDOS   Andres Ortega
• R_LDOS   Andres Ortega
• [CP2K:10640] electrostatic decoupling   Xiaoming Wang
• [CP2K:10640] electrostatic decoupling   Matt W
• changing amount of pinned memory cp2k asks for   Ada Sedova
• [CP2K:10640] electrostatic decoupling   Xiaoming Wang
• Defect simulation of graphene using CP2K   Tianshu Jiang in Beijing
• [CP2K:10650] Clarification for the BSSE printed energies   Sharma SRK Chaitanya Yamijala
• Defect simulation of graphene using CP2K   Vladimir Rybkin
• Defect simulation of graphene using CP2K   Tianshu Jiang in Beijing
• Core-shell model and QM/MM ECOUPL GAUSS are not compatible?   zuohen... at gmail.com
• Core-shell model and QM/MM ECOUPL GAUSS are not compatible?   Sergey Chulkov
• Core-shell model and QM/MM ECOUPL GAUSS are not compatible?   zuohen... at gmail.com
• Core-shell model and QM/MM ECOUPL GAUSS are not compatible?   Matt W
• Core-shell model and QM/MM ECOUPL GAUSS are not compatible?   Sergey Chulkov
• K-Points and Extrapolation   M. Brehm
• Core-shell model and QM/MM ECOUPL GAUSS are not compatible?   zuohen... at gmail.com
• Core-shell model and QM/MM ECOUPL GAUSS are not compatible?   zuohen... at gmail.com
• charged system   Nicolás Marcelo Rozas Castro
• Metadynamics variables,   Lucas Lodeiro
• Not_able_to_fix_Lowspinstate_configuration_Cr(II)   Reshma Jose
• [CP2K:10669] charged system   hut... at chem.uzh.ch
• [CP2K:10666] K-Points and Extrapolation   hut... at chem.uzh.ch
• The calculation of band structure of defective graphene   Tianshu Jiang in Beijing
• [CP2K:10666] K-Points and Extrapolation   M. Brehm
• Cp2k convergence test: is it possible that cutoff of 250 Ry has fairly lower total energy than 350 Ry (with same rel_cutoff 60 Ry)?   anyu... at gmail.com
• Fwd: Us congress hearing of maan alsaan Money laundry قضية الكونغجرس لغسيل الأموال للمليادير معن الصانع   sady assad
• Cp2k convergence test: is it possible that cutoff of 250 Ry has fairly lower total energy than 350 Ry (with same rel_cutoff 60 Ry)?   Sergey Chulkov
• how to determine the cutoff and exponent number in defining the coordination   wangxi... at gmail.com
• [CP2K:10678] Re: Cp2k convergence test: is it possible that cutoff of 250 Ry has fairly lower total energy than 350 Ry (with same rel_cutoff 60 Ry)?   Yun An
• Symmetr monoclinic gamma ab   Andres Ortega
• Mpi installation and fortran compiler mismatch   zuohen... at gmail.com
• Mpi installation and fortran compiler mismatch   Alfio Lazzaro
• installation of cp2k on linux mint machine   SS
• installation of cp2k on linux mint machine   Matt W
• installation of cp2k on linux mint machine   SS
• Mpi installation and fortran compiler mismatch   zuohen... at gmail.com
• Mpi installation and fortran compiler mismatch   Travis
• CP2K 4.1 vs 6.1 Dispersion   James Dean
• installation of cp2k on linux mint machine   SS
• [CP2K:10681] Symmetr monoclinic gamma ab   hut... at chem.uzh.ch
• [CP2K:10688] CP2K 4.1 vs 6.1 Dispersion   hut... at chem.uzh.ch
• Mpi installation and fortran compiler mismatch   zuohen... at gmail.com
• [CP2K:10681] Symmetr monoclinic gamma ab   Andres Ortega
• installation of cp2k on linux mint machine   Matt W
• Running the testsuite for all binaries   reut... at gmail.com
• Running the testsuite for all binaries   Vladimir Rybkin

Last message date: Fri Aug 31 12:28:34 UTC 2018
Archived on: Thu Mar 3 11:47:41 UTC 2022

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