November 2024 Archives by subject

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Starting: Fri Nov 1 11:34:50 UTC 2024
Ending: Sat Nov 30 12:47:00 UTC 2024
Messages: 103

• [CP2K-user] [CP2K:20841] RPA+rSE with gradients   Benjamin Shi
• [CP2K-user] [CP2K:20843] Re: RPA+rSE with gradients   Frederick Stein
• [CP2K-user] [CP2K:20844] Re: ScF is a convergent trend, but rebound in Ni(111)Optimization.   Marcella Iannuzzi
• [CP2K-user] [CP2K:20844] Re: ScF is a convergent trend, but rebound in Ni(111)Optimization.   冷对万夫
• [CP2K-user] [CP2K:20846] about WB97M_V hybrid functional   xuan wang
• [CP2K-user] [CP2K:20846] Accelerate Framework vs. OpenBLAS   Rashid Riboul
• [CP2K-user] [CP2K:20847] about WB97M_V functional   xuan wang
• [CP2K-user] [CP2K:20849] Accelerate Framework vs. OpenBLAS   Krack Matthias
• [CP2K-user] [CP2K:20849] Re: about WB97M_V functional   Frederick Stein
• [CP2K-user] [CP2K:20851] Accelerate Framework vs. OpenBLAS   Rashid Riboul
• [CP2K-user] [CP2K:20851] Re: ScF is a convergent trend, but rebound in Ni(111)Optimization.   冷对万夫
• [CP2K-user] [CP2K:20852] Accelerate Framework vs. OpenBLAS   Krack Matthias
• [CP2K-user] [CP2K:20853] All-electron Geometry Optimization of EMIBF4   Nicholas Laws
• [CP2K-user] [CP2K:20855] KS energy is an abnormal value (NaN/Inf).   'Jordan Burkhardt' via cp2k
• [CP2K-user] [CP2K:20856] All-electron Geometry Optimization of EMIBF4   Krack Matthias
• [CP2K-user] [CP2K:20856] CP2K TD-DFT form   Zac Smith
• [CP2K-user] [CP2K:20857] CP2K TD-DFT form   Jürg Hutter
• [CP2K-user] [CP2K:20859] ALMO_EDA output issue   khaled jaradat
• [CP2K-user] [CP2K:20859] CP2K TD-DFT form   Zac Smith
• [CP2K-user] [CP2K:20860] Re: ALMO Analysis not printing   khaled jaradat
• [CP2K-user] [CP2K:20861] Re: KS energy is an abnormal value (NaN/Inf).   khaled jaradat
• [CP2K-user] [CP2K:20863] Request and Read wavefunction file   ChStCo
• [CP2K-user] [CP2K:20864] Re: Request and Read wavefunction file   Marcella Iannuzzi
• [CP2K-user] [CP2K:20865] Changing pseudopotential in each ionic step   Sagnik Mukhopadhyay
• [CP2K-user] [CP2K:20865] Data loss in HILLS files during metadynamics simulation with PLUMED   Nacho Sanz Martinez
• [CP2K-user] [CP2K:20867] All-electron Geometry Optimization of EMIBF4   Nicholas Laws
• [CP2K-user] [CP2K:20867] Re: Request and Read wavefunction file   ChStCo
• [CP2K-user] [CP2K:20868] All-electron Geometry Optimization of EMIBF4   Jürg Hutter
• [CP2K-user] [CP2K:20870] Re: Changing pseudopotential in each ionic step   Frederick Stein
• [CP2K-user] [CP2K:20870] Re: Changing pseudopotential in each ionic step   Sagnik Mukhopadhyay
• [CP2K-user] [CP2K:20872] Free energy from CP2K calculations   Ashley Dickson
• [CP2K-user] [CP2K:20873] CP2K on LUMI   Daniele Passerone
• [CP2K-user] [CP2K:20873] Re: Changing pseudopotential in each ionic step   Frederick Stein
• [CP2K-user] [CP2K:20874] Troubleshooting PERIODIC_EFIELD job   Michela Benazzi
• [CP2K-user] [CP2K:20876] Using the lanl2dz-ecp basis set   Zac Smith
• [CP2K-user] [CP2K:20877] Enforcing an specific occupation of d orbitals   oandr... at gmail.com
• [CP2K-user] [CP2K:20877] Enforcing an specific occupation of d orbitals   Krack Matthias
• [CP2K-user] [CP2K:20878] ALMO EDA output issue   khaled jaradat
• [CP2K-user] [CP2K:20878] Re: CP2K on LUMI   Johann Pototschnig
• [CP2K-user] [CP2K:20880] Enforcing an specific occupation of d orbitals   oandr... at gmail.com
• [CP2K-user] [CP2K:20881] Enforcing an specific occupation of d orbitals   Krack Matthias
• [CP2K-user] [CP2K:20881] Re: CP2K on LUMI   Alfio Lazzaro
• [CP2K-user] [CP2K:20883] Enforcing an specific occupation of d orbitals   oandr... at gmail.com
• [CP2K-user] [CP2K:20883] Enforcing an specific occupation of d orbitals   Krack Matthias
• [CP2K-user] [CP2K:20883] Error in BAND_STRUCTURE SOC Setup in CP2K v2024.3   Mridhula Venkatanarayanan
• [CP2K-user] [CP2K:20885] Re: CP2K on LUMI   Daniele Passerone
• [CP2K-user] [CP2K:20886] CP2K on LUMI (repost )   Daniele Passerone
• [CP2K-user] [CP2K:20886] Error in BAND_STRUCTURE SOC Setup in CP2K v2024.3   Krack Matthias
• [CP2K-user] [CP2K:20886] Re: Using the lanl2dz-ecp basis set   Michela Benazzi
• [CP2K-user] [CP2K:20887] Enforcing an specific occupation of d orbitals   Krack Matthias
• [CP2K-user] [CP2K:20888] Enforcing an specific occupation of d orbitals   oandr... at gmail.com
• [CP2K-user] [CP2K:20888] localLog_p*.out files generation   Bhawana Jangra
• [CP2K-user] [CP2K:20890] Re: localLog_p*.out files generation   Frederick Stein
• [CP2K-user] [CP2K:20890] Units of Forces and Energies in ENERGY_FORCE   Albert Makhmudov
• [CP2K-user] [CP2K:20892] CELL_OPT stops running right before SCF cycle   Margherita
• [CP2K-user] [CP2K:20892] Units of Forces and Energies in ENERGY_FORCE   Krack Matthias
• [CP2K-user] [CP2K:20894] Enforcing an specific occupation of d orbitals   oandr... at gmail.com
• [CP2K-user] [CP2K:20895] Accelerate Framework vs. OpenBLAS   Rashid Riboul
• [CP2K-user] [CP2K:20895] Re: Free energy from CP2K calculations   Patrick J. Taylor
• [CP2K-user] [CP2K:20896] Re: Troubleshooting PERIODIC_EFIELD job   Michela Benazzi
• [CP2K-user] [CP2K:20897] Re: CELL_OPT stops running right before SCF cycle   Michela Benazzi
• [CP2K-user] [CP2K:20898] Re: CELL_OPT stops running right before SCF cycle   Michela Benazzi
• [CP2K-user] [CP2K:20900] Energy Instabilities in SCF Convergence of High Impact Energy Collisions   Nicholas Laws
• [CP2K-user] [CP2K:20900] Re: CELL_OPT stops running right before SCF cycle   Margherita
• [CP2K-user] [CP2K:20900] Single point energy cal._mBEEF-vdW functionals   Sujon Mitro
• [CP2K-user] [CP2K:20901] Re: CELL_OPT stops running right before SCF cycle   Michela Benazzi
• [CP2K-user] [CP2K:20903] Path Integral Molecular Dynamic   alberto santonocito
• [CP2K-user] [CP2K:20903] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20905] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20905] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   bartosz mazur
• [CP2K-user] [CP2K:20907] LINRES calculations with smearing - nmo != homo   Christopher
• [CP2K-user] [CP2K:20907] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types   Frederick Stein
• [CP2K-user] [CP2K:20908] Problem with the convergency for gold nano plate   Ebrahim Tayyebi
• [CP2K-user] [CP2K:20910] Pseudopotential optimization with BEEF-vdW?   'Logan Ritter' via cp2k
• [CP2K-user] [CP2K:20911] Re: Pseudopotential optimization with BEEF-vdW?   Frederick Stein
• [CP2K-user] [CP2K:20912] Re: Pseudopotential optimization with BEEF-vdW?   'Logan Ritter' via cp2k
• [CP2K-user] [CP2K:20913] For Grand Canonical Ensemble Approaches in CP2K   xuan wang
• [CP2K-user] [CP2K:20913] Re: Pseudopotential optimization with BEEF-vdW?   Frederick Stein
• [CP2K-user] [CP2K:20914] Impose a velocity in the Z direction on all or a single atom.   richard
• [CP2K-user] [CP2K:20915] Impose a velocity in the Z direction on all or a single atom.   Krack Matthias
• [CP2K-user] [CP2K:20916] Pseudopotential molecular calculation   Raghavendra Venkatraman
• [CP2K-user] [CP2K:20918] Re: Pseudopotential molecular calculation   Marcella Iannuzzi
• [CP2K-user] [CP2K:20919] Re: Energy Instabilities in SCF Convergence of High Impact Energy Collisions   Nicholas Laws
• [CP2K-user] [CP2K:20919] SCF not converging when using hybrid functional - wildly varying multiplicity   Christopher
• [CP2K-user] [CP2K:20920] Charge distribution mapping in cp2k   Sujon Mitro
• [CP2K-user] [CP2K:20921] Pseudopotential molecular calculation   Jürg Hutter
• [CP2K-user] [CP2K:20922] Slow AIMD Calculations and Memory Issues   Jawad Elhamdaoui
• [CP2K-user] [CP2K:20922] Slow AIMD Calculations and Memory Issues   Jawad Elhamdaoui
• [CP2K-user] [CP2K:20925] Re: Slow AIMD Calculations and Memory Issues   Frederick Stein
• [CP2K-user] [CP2K:20925] Re: Slow AIMD Calculations and Memory Issues   Jawad Elhamdaoui
• [CP2K-user] [CP2K:20927] [Metadynamics]How can the height of Gaussian hills be dynamically changed during metadynamics   Jundi Wang
• [CP2K-user] [CP2K:20927] Re: Slow AIMD Calculations and Memory Issues   Jawad Elhamdaoui
• [CP2K-user] [CP2K:20929] Re: Slow AIMD Calculations and Memory Issues   Frederick Stein
• [CP2K-user] [CP2K:20929] Re: Slow AIMD Calculations and Memory Issues   Jawad Elhamdaoui
• [CP2K-user] [CP2K:20931] Re: Slow AIMD Calculations and Memory Issues   Frederick Stein
• [CP2K-user] [CP2K:20931] Re: Slow AIMD Calculations and Memory Issues   Jawad Elhamdaoui
• [CP2K-user] [CP2K:20933] About pdos   Lakshmi Anil
• [CP2K-user] [CP2K:20934] About pdos   Lukas Cvitkovich
• [CP2K-user] [CP2K:20934] Non-SCF Occupation Calculation for Linear Response DFT+U in cp2k   Romi_LUO
• [CP2K-user] [CP2K:20935] About pdos   Lakshmi Anil
• [CP2K-user] [CP2K:20937] About pdos   Lakshmi Anil
• [CP2K-user] [CP2K:20937] About pdos   Lukas Cvitkovich
• [CP2K-user] [CP2K:20939] About pdos   Marcella Iannuzzi

Last message date: Sat Nov 30 12:47:00 UTC 2024
Archived on: Sat Nov 30 12:47:06 UTC 2024

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