January 2023 Archives by subject

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Starting: Sun Jan 1 03:51:04 UTC 2023
Ending: Mon Jan 30 11:46:17 UTC 2023
Messages: 134

• [CP2K-user] [CP2K:18271] Re: CPASSERT failed due to "SCRF"   Rajendra Maharjan
• [CP2K-user] [CP2K:18272] CP2K version 2023.1 released   Ole Schütt
• [CP2K-user] [CP2K:18273] How to resolve the error: WARNING in hfx_types.F:1968 : WARNING in hfx_energy_potential.F:592 ::   Qi LIU
• [CP2K-user] [CP2K:18274] For α-chitin and β-chitin cif help   Huang Chi
• [CP2K-user] [CP2K:18275] Re: Ways to find Special K-points for Band Structure   DMT
• [CP2K-user] [CP2K:18276] Re: Ways to find Special K-points for Band Structure   DMT
• [CP2K-user] [CP2K:18277] CP2K version 2023.1 released   Victor Volkov
• [CP2K-user] [CP2K:18277] Re: How to resolve the error: WARNING in hfx_types.F:1968 : WARNING in hfx_energy_potential.F:592 ::   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18279] Meaning of SHADOW_GAMMA   Amit Gupta
• [CP2K-user] [CP2K:18280] How to understand output of ATOM / pseudopotential optimization   Jürg Hutter
• [CP2K-user] [CP2K:18280] Re: Meaning of SHADOW_GAMMA   Amit Gupta
• [CP2K-user] [CP2K:18281] Difference between CP2K and Gaussian on 4th period transition metals   Jürg Hutter
• [CP2K-user] [CP2K:18283] DFTD3 / DFT + D slowdown   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18284] Build CP2K to support multiple GPU versions   jerryt... at gmail.com
• [CP2K-user] [CP2K:18285] Bug in cp2k_pdos for plotting smoothed PDOS output   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18286] Re: Build CP2K to support multiple GPU versions   Alfio Lazzaro
• [CP2K-user] [CP2K:18287] Re: Build CP2K to support multiple GPU versions   jerryt... at gmail.com
• [CP2K-user] [CP2K:18288] Inconsistency between the energy calculated during MD simulation and the energy calculated statically   yl z
• [CP2K-user] [CP2K:18289] Re: Inconsistency between the energy calculated during MD simulation and the energy calculated statically   yl z
• [CP2K-user] [CP2K:18290] Meaning of SHADOW_GAMMA   Thomas Kühne
• [CP2K-user] [CP2K:18290] Re: Bug in cp2k_pdos for plotting smoothed PDOS output   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18292] Severe convergence issues with heme   'Lukas Krieger' via cp2k
• [CP2K-user] [CP2K:18293] Gas/Surface Collisions   'alis' via cp2k
• [CP2K-user] [CP2K:18294] How to decide the parameters of GAMMA and NOISY_GAMMA ?   Moon Moon
• [CP2K-user] [CP2K:18294] How to decide the parameters of GAMMA and NOISY_GAMMA ?   Thomas Kühne
• [CP2K-user] [CP2K:18296] basis set exchange   Rajendra Maharjan
• [CP2K-user] [CP2K:18297] basis set exchange   Nikhil Maroli
• [CP2K-user] [CP2K:18297] Re: Gas/Surface Collisions   Marcella Iannuzzi
• [CP2K-user] [CP2K:18299] basis set exchange   Rajendra Maharjan
• [CP2K-user] [CP2K:18299] basis set exchange   Rajendra Maharjan
• [CP2K-user] [CP2K:18300] Convergence issue on MgO cell optimization with def2-TZVP basis set   myyang
• [CP2K-user] [CP2K:18301] TDDFPT calculation occurs an error by using HSE06+OT. Derivatives bigger than 1 do not work correctly.   gswylq gswylq
• [CP2K-user] [CP2K:18302] Re: Convergence issue on MgO cell optimization with def2-TZVP basis set   Marcella Iannuzzi
• [CP2K-user] [CP2K:18303] How to decide the parameters of GAMMA and NOISY_GAMMA ?   Moon Moon
• [CP2K-user] [CP2K:18303] TDDFPT calculation occurs an error by using HSE06+OT. Derivatives bigger than 1 do not work correctly.   Jürg Hutter
• [CP2K-user] [CP2K:18304] Calculate stress tensor using REFTRAJ   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18306] how to correct jumps in total dipole from Berry phase calculation   Emma Rossi
• [CP2K-user] [CP2K:18307] issue with LnPP2   alberto
• [CP2K-user] [CP2K:18307] issue with LnPP2   Jürg Hutter
• [CP2K-user] [CP2K:18307] Re: Help for 2nd order CPMD   Moon Moon
• [CP2K-user] [CP2K:18308] how to correct jumps in total dipole from Berry phase calculation   Jürg Hutter
• [CP2K-user] [CP2K:18310] Running *only* the D3 correction   Arthur France-Lanord
• [CP2K-user] [CP2K:18311] Re: Severe convergence issues with heme   Dragoon
• [CP2K-user] [CP2K:18312] Re: Second generation Car–Parrinello molecular dynamics   Moon Moon
• [CP2K-user] [CP2K:18313] Re: Second generation Car–Parrinello molecular dynamics   Marcella Iannuzzi
• [CP2K-user] [CP2K:18314] Re: Running *only* the D3 correction   Fabian
• [CP2K-user] [CP2K:18315] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Moon Moon
• [CP2K-user] [CP2K:18315] Re: Calculate stress tensor using REFTRAJ   Marcella Iannuzzi
• [CP2K-user] [CP2K:18315] Re: Calculate stress tensor using REFTRAJ   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18315] Re: Second generation Car–Parrinello molecular dynamics   Moon Moon
• [CP2K-user] [CP2K:18316] How to decide the parameters of GAMMA and NOISY_GAMMA ?   Moon Yue
• [CP2K-user] [CP2K:18317] Issue with LnPP2   SUNIL KUMAR
• [CP2K-user] [CP2K:18318] PBE0/ADMM single point error - Automatic basis set generation not activated   Quentin Pessemesse
• [CP2K-user] [CP2K:18318] PBE0/ADMM single point error - Automatic basis set generation not activated   Jürg Hutter
• [CP2K-user] [CP2K:18320] PBE0/ADMM single point error - Automatic basis set generation not activated   Quentin Pessemesse
• [CP2K-user] [CP2K:18321] PBE0/ADMM single point error - Cholesky decompose failed   Quentin Pessemesse
• [CP2K-user] [CP2K:18322] Issue with LnPP2   Jürg Hutter
• [CP2K-user] [CP2K:18322] Re: PBE0/ADMM single point error - Cholesky decompose failed   Quentin Pessemesse
• [CP2K-user] [CP2K:18323] Issue with LnPP2   Sunil kumar
• [CP2K-user] [CP2K:18325] DFTB NPT_I AIMD Error CPASSERT failed   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18326] Re: DFTB NPT_I AIMD Error CPASSERT failed   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18327] Re: DFTB NPT_I AIMD Error CPASSERT failed   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18328] Re: DFTB NPT_I AIMD Error CPASSERT failed   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18329] PDOS   alberto
• [CP2K-user] [CP2K:18330] Is NPT_I possible with DFTB   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18330] PDOS   'Debmalya Ray' via cp2k
• [CP2K-user] [CP2K:18332] PDOS   alberto santonocito
• [CP2K-user] [CP2K:18332] Re: Is NPT_I possible with DFTB   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18333] Issue with LnPP2   Jürg Hutter
• [CP2K-user] [CP2K:18335] cp2k Installation   Sebastian Muraru
• [CP2K-user] [CP2K:18336] fractional charges   ling chen
• [CP2K-user] [CP2K:18337] Re: cp2k Installation   Alfio Lazzaro
• [CP2K-user] [CP2K:18337] Re: cp2k Installation   Sebastian Muraru
• [CP2K-user] [CP2K:18339] Re: cp2k Installation   Alfio Lazzaro
• [CP2K-user] [CP2K:18340] Creating a guess structure for MOF for optimization on CP2K   'Kusum Kumari' via cp2k
• [CP2K-user] [CP2K:18340] Creating a guess structure for MOF for optimization on CP2K   Anton Lytvynenko
• [CP2K-user] [CP2K:18342] Creating a guess structure for MOF for optimization on CP2K   'Kusum Kumari' via cp2k
• [CP2K-user] [CP2K:18343] Getting wrong Mulliken charges for thiols on gold surface system   Vikash Khokhar
• [CP2K-user] [CP2K:18344] Creating a guess structure for MOF for optimization on CP2K   Jürg Hutter
• [CP2K-user] [CP2K:18344] Re: Getting wrong Mulliken charges for thiols on gold surface system   Vikash Khokhar
• [CP2K-user] [CP2K:18345] fractional charges   Jürg Hutter
• [CP2K-user] [CP2K:18347] Issue with LnPP2   Sunil kumar
• [CP2K-user] [CP2K:18347] PBE0/ADMM single point convergence issue   Quentin Pessemesse
• [CP2K-user] [CP2K:18348] Issue with LnPP2   Jürg Hutter
• [CP2K-user] [CP2K:18349] Issue with LnPP2   Sunil kumar
• [CP2K-user] [CP2K:18351] How to find the global minimum...?   'rabdel' via cp2k
• [CP2K-user] [CP2K:18352] Pexsi error when installing with toolchain   jerryt... at gmail.com
• [CP2K-user] [CP2K:18353] Re: Pexsi error when installing with toolchain   jerryt... at gmail.com
• [CP2K-user] [CP2K:18354] Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18355] Cell_Opt with PBE and PBE0   alberto
• [CP2K-user] [CP2K:18356] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS   Marcella Iannuzzi
• [CP2K-user] [CP2K:18357] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18358] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18359] xTB + TDDFPT   Mohamed Madjet
• [CP2K-user] [CP2K:18360] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS   Marcella Iannuzzi
• [CP2K-user] [CP2K:18361] Re: cp2k Installation   Sebastian Muraru
• [CP2K-user] [CP2K:18361] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18363] GPU oversubscription errors with 2023.1   jerryt... at gmail.com
• [CP2K-user] [CP2K:18364] Slab dipole corrections for charged slabs   Nicklas Österbacka
• [CP2K-user] [CP2K:18365] A way to get a binary of graph.popt ?   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18366] Re: A way to get a binary of graph.popt ?   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18367] extract hamiltonian from CP2K   Binquan Luan
• [CP2K-user] [CP2K:18368] Re: A way to get a binary of graph.popt ?   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18369] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18370] Creating a guess structure for MOF for optimization on CP2K   'rabdel' via cp2k
• [CP2K-user] [CP2K:18371] Re: Getting wrong Mulliken charges for thiols on gold surface system   Vikash Khokhar
• [CP2K-user] [CP2K:18372] Creating a guess structure for MOF for optimization on CP2K   'Kusum Kumari' via cp2k
• [CP2K-user] [CP2K:18372] Issue with LnPP2   Jürg Hutter
• [CP2K-user] [CP2K:18373] Cell_Opt with PBE and PBE0   Jürg Hutter
• [CP2K-user] [CP2K:18374] xTB + TDDFPT   Jürg Hutter
• [CP2K-user] [CP2K:18376] Re: Getting wrong Mulliken charges for thiols on gold surface system   Victor Volkov
• [CP2K-user] [CP2K:18376] Re: GPU oversubscription errors with 2023.1   Alfio Lazzaro
• [CP2K-user] [CP2K:18377] xTB + TDDFPT   Mohamed Madjet
• [CP2K-user] [CP2K:18379] Re: Help for 2nd order CPMD   Moon Moon
• [CP2K-user] [CP2K:18380] Cell_Opt with PBE and PBE0   alberto
• [CP2K-user] [CP2K:18381] problem with basis set   'AMIT KUMAR' via cp2k
• [CP2K-user] [CP2K:18381] problem with basis set   Jürg Hutter
• [CP2K-user] [CP2K:18382] problem with basis set   'AMIT KUMAR' via cp2k
• [CP2K-user] [CP2K:18384] Re: Getting wrong Mulliken charges for thiols on gold surface system   Vikash Khokhar
• [CP2K-user] [CP2K:18385] Re: GPU oversubscription errors with 2023.1   jerryt... at gmail.com
• [CP2K-user] [CP2K:18386] Re: WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom   Niharika Keot
• [CP2K-user] [CP2K:18387] Re: GPU oversubscription errors with 2023.1   Alfio Lazzaro
• [CP2K-user] [CP2K:18388] Cp2K SLURM Install and Test   Sebastian Muraru
• [CP2K-user] [CP2K:18388] Cp2K SLURM Install and Test   Krack Matthias
• [CP2K-user] [CP2K:18389] Cp2K SLURM Install and Test   Sebastian Muraru
• [CP2K-user] [CP2K:18390] Cp2K SLURM Install and Test   Krack Matthias
• [CP2K-user] [CP2K:18392] Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA   Mostafa Abedi
• [CP2K-user] [CP2K:18393] Re: Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:18394] Bulk Iron convergence problem   Бранислав Миловановић
• [CP2K-user] [CP2K:18395] Re: Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA   Mostafa Abedi
• [CP2K-user] [CP2K:18396] NEB-CI Distances rep too large   nat zip
• [CP2K-user] [CP2K:18397] Improving convergence for bulk Iron (bcc Fe)   Бранислав Миловановић
• [CP2K-user] [CP2K:18397] Re: Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA   Mostafa Abedi
• [CP2K-user] [CP2K:18398] Re: NEB-CI Distances rep too large   Marcella Iannuzzi

Last message date: Mon Jan 30 11:46:17 UTC 2023
Archived on: Mon Jan 30 11:46:22 UTC 2023

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