May 2022 Archives by date

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Starting: Sun May 1 16:01:41 UTC 2022
Ending: Tue May 31 11:40:41 UTC 2022
Messages: 172

• [CP2K-user] [CP2K:16905] toolchain - installing libxsmm on Cray   la... at iu.edu
• [CP2K-user] [CP2K:16906] graphene 5x5: band structure   Victor Volkov
• [CP2K-user] [CP2K:16907] GEO_OPT a C3N4 structure can not get a reasonable structure   chong wang
• [CP2K-user] [CP2K:16908] Re: GEO_OPT a C3N4 structure can not get a reasonable structure   Marcella Iannuzzi
• [CP2K-user] [CP2K:16909] Re: GEO_OPT a C3N4 structure can not get a reasonable structure   chong wang
• [CP2K-user] [CP2K:16910] pseudo-potential with new partition of core and valence electrons   Yongnian Qi
• [CP2K-user] [CP2K:16911] Pseudopotential and Basis Set   LUIS OCTAVIO DE ARAUJO
• [CP2K-user] [CP2K:16911] pseudo-potential with new partition of core and valence electrons   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16913] MPI version of Multiple walkers metadynamics with PLUMED   qingh... at gmail.com
• [CP2K-user] [CP2K:16914] DFTB calculations terminate with no specific error   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:16915] Well-tempered metadynamics   Alex Brown
• [CP2K-user] [CP2K:16916] Re: Converge problem with nanoparticle calculation   Sam Broderick
• [CP2K-user] [CP2K:16916] DFTB calculations terminate with no specific error   Jürg Hutter
• [CP2K-user] [CP2K:16918] Re: DFTB calculations terminate with no specific error   Eric Ledieu
• [CP2K-user] [CP2K:16919] DFTB calculations terminate with no specific error   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:16919] segmentation fault with intel compiler   Geng Sun
• [CP2K-user] [CP2K:16920] AW: segmentation fault with intel compiler   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16922] Re: segmentation fault with intel compiler   Matthias Krack
• [CP2K-user] [CP2K:16922] Re: CP2K scaling with Intel ONEAPI MPI + ethernet   hf.p... at gmail.com
• [CP2K-user] [CP2K:16922] RE: segmentation fault with intel compiler   Geng Sun
• [CP2K-user] [CP2K:16924] SCF Run Not Converged for CELL_OPT of Cu2O   Faye Guo
• [CP2K-user] [CP2K:16925] Multiplicity optimization failed for CuO   Faye Guo
• [CP2K-user] [CP2K:16925] compatibility between spl and skf format in tight binding DFT   Geng Sun
• [CP2K-user] [CP2K:16927] Re: SCF Run Not Converged for CELL_OPT of Cu2O   Marcella Iannuzzi
• [CP2K-user] [CP2K:16927] DFTB calculations terminate with no specific error   Jürg Hutter
• [CP2K-user] [CP2K:16929] Re: CP2k Install   sbart
• [CP2K-user] [CP2K:16930] Quite high converged cutoff in all-electron calculation   Yongnian Qi
• [CP2K-user] [CP2K:16931] DFTB calculations terminate with no specific error   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:16932] Unwrapped Wannier Center Output   Florian Pabst
• [CP2K-user] [CP2K:16932] Unwrapped Wannier Center Output   Jürg Hutter
• [CP2K-user] [CP2K:16934] Re: "derivatives bigger than 2 not implemented" for truncated PBE0 functional in TDDFPT   Leili Rassouli
• [CP2K-user] [CP2K:16935] Re: SCF Run Not Converged for CELL_OPT of Cu2O   Faye Guo
• [CP2K-user] [CP2K:16936] Re: CP2k Install   Alfio Lazzaro
• [CP2K-user] [CP2K:16936] Dipole moment print in Polarizable Classical MD   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:16938] Re: "derivatives bigger than 2 not implemented" for truncated PBE0 functional in TDDFPT   Matt Watkins
• [CP2K-user] [CP2K:16938] Quite high converged cutoff in all-electron calculation   Jürg Hutter
• [CP2K-user] [CP2K:16940] Quite high converged cutoff in all-electron calculation   Matt Watkins
• [CP2K-user] [CP2K:16940] What are the default units of hartree potential and electric field in cp2k?   Fangyong Yan
• [CP2K-user] [CP2K:16941] What are the default units of hartree potential and electric field in cp2k?   Fangyong Yan
• [CP2K-user] [CP2K:16942] What are the default units of hartree potential and electric field in cp2k?   Fangyong Yan
• [CP2K-user] [CP2K:16943] NOTCONV_STOPALL tag   Geng Sun
• [CP2K-user] [CP2K:16945] Ar Basis sets   Matthew Graneri
• [CP2K-user] [CP2K:16946] Re: Cholesky decomposition failed for oxide surface geometry optimization   Sam Broderick
• [CP2K-user] [CP2K:16947] CP2K installation   Havva Mehralitabar
• [CP2K-user] [CP2K:16948] Issue with Voronoi & Au Nanoparticle   Sam Broderick
• [CP2K-user] [CP2K:16949] Re: CP2K tutorial for biochemical systems   qingh... at gmail.com
• [CP2K-user] [CP2K:16950] Primer on preconditioner   Eric Ledieu
• [CP2K-user] [CP2K:16950] pseudo-potential with new partition of core and valence electrons   Yongnian Qi
• [CP2K-user] [CP2K:16950] Dipole moment print in Polarizable Classical MD   Jürg Hutter
• [CP2K-user] [CP2K:16952] Not answering is worst than cursing ;D   Mozhdeh Mohammadpour
• [CP2K-user] [CP2K:16952] Not answering is worst than cursing ; D   Anton Lytvynenko
• [CP2K-user] [CP2K:16954] Not answering is worst than cursing ; D   Eric Ledieu
• [CP2K-user] [CP2K:16955] Not answering is worst than cursing ; D   Eric Ledieu
• [CP2K-user] [CP2K:16956] hydrogen shooting out randomly   Eric Ledieu
• [CP2K-user] [CP2K:16957] Re: hydrogen shooting out randomly   Marcella Iannuzzi
• [CP2K-user] [CP2K:16958] Re: Ar Basis sets   Marcella Iannuzzi
• [CP2K-user] [CP2K:16959] Re: hydrogen shooting out randomly   Eric Ledieu
• [CP2K-user] [CP2K:16960] Getting a larger band gap in cp2k than vasp results   'Jacob Schulze' via cp2k
• [CP2K-user] [CP2K:16961] Change hydrogen mass for molecular dynamics   Raghav
• [CP2K-user] [CP2K:16962] Not answering is worst than cursing ; D   ma455... at gmail.com
• [CP2K-user] [CP2K:16962] Getting a larger band gap in cp2k than vasp results   'Franklin T Cerasoli' via cp2k
• [CP2K-user] [CP2K:16963] Change hydrogen mass for molecular dynamics   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16965] Re: Ar Basis sets   Matthew Graneri
• [CP2K-user] [CP2K:16965] Re: hydrogen shooting out randomly   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16967] Getting a larger band gap in cp2k than vasp results   Matt Watkins
• [CP2K-user] [CP2K:16968] Not answering is worst than cursing ; D   Matt Watkins
• [CP2K-user] [CP2K:16969] R2SCAN D3 parameters   Stefano Pantaleone
• [CP2K-user] [CP2K:16970] Re: Ar Basis sets   Marcella Iannuzzi
• [CP2K-user] [CP2K:16971] Change hydrogen mass for molecular dynamics   Raghav
• [CP2K-user] [CP2K:16972] Not answering is worst than cursing ; D   Mozhdeh Mohammadpour
• [CP2K-user] [CP2K:16972] Change hydrogen mass for molecular dynamics   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16974] Change hydrogen mass for molecular dynamics   Raghav
• [CP2K-user] [CP2K:16975] Smearing and K-points in CP2K?   Robert
• [CP2K-user] [CP2K:16976] Re: Not answering is worst than cursing ; D   Victor Volkov
• [CP2K-user] [CP2K:16977] Re: hydrogen shooting out randomly   Eric Ledieu
• [CP2K-user] [CP2K:16978] Re: IR spectm for NaCl under PBC   'Václav Havel' via cp2k
• [CP2K-user] [CP2K:16978] Smearing and K-points in CP2K?   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16980] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16980] Smearing and K-points in CP2K?   Noam Bernstein
• [CP2K-user] [CP2K:16982] Smearing and K-points in CP2K?   Robert
• [CP2K-user] [CP2K:16983] natural transition orbitals   Victor Volkov
• [CP2K-user] [CP2K:16984] Re: Issue with Voronoi & Au Nanoparticle   Sam Broderick
• [CP2K-user] [CP2K:16984] Re: Issue with Voronoi & Au Nanoparticle   Krack Matthias (PSI)
• [CP2K-user] [CP2K:16985] Re: IR spectm for NaCl under PBC   Jürg Hutter
• [CP2K-user] [CP2K:16986] R2SCAN D3 parameters   Jürg Hutter
• [CP2K-user] [CP2K:16987] natural transition orbitals   Jürg Hutter
• [CP2K-user] [CP2K:16988] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16989] natural transition orbitals   Victor Volkov
• [CP2K-user] [CP2K:16991] Metadynamics using cp2k with CNs as CV   Meili Liu
• [CP2K-user] [CP2K:16992] Why does mc_molecule_rotation only work for water.   'John' via cp2k
• [CP2K-user] [CP2K:16993] natural transition orbitals   Tian Lu
• [CP2K-user] [CP2K:16994] Re: Metadynamics using cp2k with CNs as CV   Marcella Iannuzzi
• [CP2K-user] [CP2K:16995] Switching from LAMMPS/DL_POLY to CP2K: Avoiding multiple NONBONDED declaration   kacper.d... at gmail.com
• [CP2K-user] [CP2K:16996] Re: Metadynamics using cp2k with CNs as CV   Meili Liu
• [CP2K-user] [CP2K:16997] Running Cp2k in parallel using thread in a PC   Matthew Graneri
• [CP2K-user] [CP2K:16997] Running Cp2k in parallel using thread in a PC   Pierre-André Cazade
• [CP2K-user] [CP2K:16999] Re: Issue with Voronoi & Au Nanoparticle   Sam Broderick
• [CP2K-user] [CP2K:17000] Re: Converge problem with nanoparticle calculation   Sam Broderick
• [CP2K-user] [CP2K:17001] Concern with RESTART and GEO_OPT   Oliver
• [CP2K-user] [CP2K:17001] Why does mc_molecule_rotation only work for water.   Jürg Hutter
• [CP2K-user] [CP2K:17003] Re: SCF Run Not Converged for CELL_OPT of Cu2O   Faye Guo
• [CP2K-user] [CP2K:17004] Re: SCF Run Not Converged for CELL_OPT of Cu2O   Faye Guo
• [CP2K-user] [CP2K:17005] How to use XTB methods   Hamid Z
• [CP2K-user] [CP2K:17004] How to use XTB methods   Anna Hehn
• [CP2K-user] [CP2K:17006] Re: Concern with RESTART and GEO_OPT   Sam Broderick
• [CP2K-user] [CP2K:17007] Re: SCF Run Not Converged for CELL_OPT of Cu2O   Sam Broderick
• [CP2K-user] [CP2K:17008] Re: Concern with RESTART and GEO_OPT   Marcella Iannuzzi
• [CP2K-user] [CP2K:17009] Running Cp2k in parallel using thread in a PC   Sam Broderick
• [CP2K-user] [CP2K:17010] Re: Concern with RESTART and GEO_OPT   Oliver
• [CP2K-user] [CP2K:17011] different trial vectors TDDFPT   Matthias Kick
• [CP2K-user] [CP2K:17012] CP2K Hardware Requirements   Nícolas
• [CP2K-user] [CP2K:17013] testing NTO format   Victor Volkov
• [CP2K-user] [CP2K:17014] could not find the libgfortran.so.5 when running cp2k-8.1 with mpirun   yueda wang
• [CP2K-user] [CP2K:17014] different trial vectors TDDFPT   Anna Hehn
• [CP2K-user] [CP2K:17016] Re: CP2K Hardware Requirements   Sam Broderick
• [CP2K-user] [CP2K:17016] Re: CP2K Hardware Requirements   Sam Broderick
• [CP2K-user] [CP2K:17017] Re: SCF Run Not Converged for CELL_OPT of Cu2O   Matt Watkins
• [CP2K-user] [CP2K:17018] Re: CP2K Hardware Requirements   Nícolas
• [CP2K-user] [CP2K:17019] Defining multiple thermostats at different temperatures in specified regions   Jan Elsner
• [CP2K-user] [CP2K:17019] Density Corrected DFT   Jürg Hutter
• [CP2K-user] [CP2K:17021] Geometry Optimization too slow and SCF not converging   Raghav
• [CP2K-user] [CP2K:17021] Density Corrected DFT   Tim Duignan
• [CP2K-user] [CP2K:17022] Re: SCF Run Not Converged for CELL_OPT of Cu2O   Geng Sun
• [CP2K-user] [CP2K:17024] Re: Geometry Optimization too slow and SCF not converging   Marcella Iannuzzi
• [CP2K-user] [CP2K:17025] Re: Defining multiple thermostats at different temperatures in specified regions   Marcella Iannuzzi
• [CP2K-user] [CP2K:17026] QMMM optimization   Purva Dua
• [CP2K-user] [CP2K:17027] Using toolchain when installing ELPA, there is an error   F Yang
• [CP2K-user] [CP2K:17028] SCF convergence - CoO for XAS Calculation   'Börries von Seggern' via cp2k
• [CP2K-user] [CP2K:17029] TDDFPT using PBE0 in version 9.1 versus in 4.1   Maria Fumanal
• [CP2K-user] [CP2K:17030] Re: SCF convergence - CoO for XAS Calculation   Marcella Iannuzzi
• [CP2K-user] [CP2K:17031] Re: Geometry Optimization too slow and SCF not converging   Raghav
• [CP2K-user] [CP2K:17024] Restarting a NEB Simulation   timw... at hotmail.com
• [CP2K-user] [CP2K:17025] Faster Equilibration?   ASSIDUO Network
• [CP2K-user] [CP2K:17026] Re: QMMM optimization   Marcella Iannuzzi
• [CP2K-user] [CP2K:17027] How to define dihedral units in MTD?   D Y
• [CP2K-user] [CP2K:17027] CPASSERT failed when trying to restart AIMD with periodic efield   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:17029] Re: QMMM optimization   Purva Dua
• [CP2K-user] [CP2K:17029] CPASSERT failed when trying to restart AIMD with periodic efield   Jürg Hutter
• [CP2K-user] [CP2K:17030] Faster Equilibration?   Jürg Hutter
• [CP2K-user] [CP2K:17031] TDDFPT using PBE0 in version 9.1 versus in 4.1   Jürg Hutter
• [CP2K-user] [CP2K:17032] Faster Equilibration?   Lenard Carroll
• [CP2K-user] [CP2K:17034] Re: SCF convergence - CoO for XAS Calculation   'Börries von Seggern' via cp2k
• [CP2K-user] [CP2K:17034] CPASSERT failed when trying to restart AIMD with periodic efield   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:17036] Extract structure from metaD energy plot   Pedro R. Figueiredo
• [CP2K-user] [CP2K:17037] Re: Extract structure from metaD energy plot   Marcella Iannuzzi
• [CP2K-user] [CP2K:17037] Simulating liquid DMSO   Thomas Kühne
• [CP2K-user] [CP2K:17038] Simulating liquid DMSO   DMITRII Drugov
• [CP2K-user] [CP2K:17040] Rhombohedral structure optimization (CELL_OPT)   Tomoki Ogata
• [CP2K-user] [CP2K:17041] TDDFPT using PBE0 in version 9.1 versus in 4.1   Maria Fumanal
• [CP2K-user] [CP2K:17042] Re: Rhombohedral structure optimization (CELL_OPT)   Matt Watkins
• [CP2K-user] [CP2K:17042] CPASSERT failed when trying to restart AIMD with periodic efield   Jürg Hutter
• [CP2K-user] [CP2K:17043] Faster Equilibration?   Jürg Hutter
• [CP2K-user] [CP2K:17045] Re: How to define dihedral units in MTD?   Marcella Iannuzzi
• [CP2K-user] [CP2K:17045] TDDFPT using PBE0 in version 9.1 versus in 4.1   Jürg Hutter
• [CP2K-user] [CP2K:17046] Faster Equilibration?   Lenard Carroll
• [CP2K-user] [CP2K:17047] Faster Equilibration?   Lenard Carroll
• [CP2K-user] [CP2K:17048] Faster Equilibration?   Jürg Hutter
• [CP2K-user] [CP2K:17049] Faster Equilibration?   Lenard Carroll
• [CP2K-user] [CP2K:17051] How to print information only once in GEO_OPT?   方书成
• [CP2K-user] [CP2K:17052] TDDFPT using PBE0 in version 9.1 versus in 4.1   Maria Fumanal
• [CP2K-user] [CP2K:17053] Re: QMMM optimization   Purva Dua
• [CP2K-user] [CP2K:17054] Re: How to print information only once in GEO_OPT?   Matt Watkins
• [CP2K-user] [CP2K:17054] TDDFPT using PBE0 in version 9.1 versus in 4.1   Anna Hehn
• [CP2K-user] [CP2K:17056] Re: Rhombohedral structure optimization (CELL_OPT)   Matt Watkins
• [CP2K-user] [CP2K:17056] Re: Rhombohedral structure optimization (CELL_OPT)   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17058] TDDFPT using PBE0 in version 9.1 versus in 4.1   Maria Fumanal
• [CP2K-user] [CP2K:17058] CPASSERT failed when trying to restart AIMD with periodic efield   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:17060] Re: Rhombohedral structure optimization (CELL_OPT)   Matt Watkins
• [CP2K-user] [CP2K:17061] Time requirement to conduct a simple simulation   Bidesh M Kirtania
• [CP2K-user] [CP2K:17062] Re: Time requirement to conduct a simple simulation   Matt Watkins
• [CP2K-user] [CP2K:17062] Re: Issue with Voronoi & Au Nanoparticle   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17064] Re: Time requirement to conduct a simple simulation   Bidesh M Kirtania

Last message date: Tue May 31 11:40:41 UTC 2022
Archived on: Tue May 31 12:31:34 UTC 2022

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