September 2020 Archives by date

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Starting: Fri Sep 4 07:36:10 UTC 2020
Ending: Wed Sep 30 14:52:14 UTC 2020
Messages: 163

• [CP2K-user] [CP2K:13825] TD-DFTB   gonzalo diaz miron
• [CP2K-user] [CP2K:13830] TD-DFTB   hut... at chem.uzh.ch
• [CP2K-user] Question: What is the difference bewteen a Geo_Opt and a Cell_Opt?   ban... at gmail.com
• [CP2K-user] PDOS Output from Tiziano script   Dev Rana
• [CP2K-user] [CP2K:13830] TD-DFTB   gonzalo diaz miron
• [CP2K-user] Initalization costs too much time in CeO2 AIMD calculation   董明华
• [CP2K-user] Adding DFT-D3 paramter for Am   Junbo Lu
• [CP2K-user] Question: What is the difference bewteen a Geo_Opt and a Cell_Opt?   Marcella Iannuzzi
• [CP2K-user] Initalization costs too much time in CeO2 AIMD calculation   Marcella Iannuzzi
• [CP2K-user] CP2K-7.1 compiling error：vdwxc_init_mpi - not found   HB H
• [CP2K-user] NEB wfn RESTART FILES   sha... at gmail.com
• [CP2K-user] NaN for Iodine atoms in Hirshfeld charges   Lucas Lodeiro
• [CP2K-user] No Max and RMS Force section updated in the output file for CI-NEB with PBE0 functional   Jincheng Liu
• [CP2K-user] NaN for Iodine atoms in Hirshfeld charges   Lucas Lodeiro
• [CP2K-user] NaN for Iodine atoms in Hirshfeld charges   Lucas Lodeiro
• [CP2K-user] [CP2K:13833] PDOS Output from Tiziano script   Augustin Bussy
• [CP2K-user] Initalization costs too much time in CeO2 AIMD calculation   Hedley Dong
• [CP2K-user] [CP2K:12725] Thermostat individual molecules   Nam Tran
• [CP2K-user] [CP2K:13842] Re: NaN for Iodine atoms in Hirshfeld charges   hut... at chem.uzh.ch
• [CP2K-user] NEB wfn RESTART FILES   sha... at gmail.com
• [CP2K-user] NEB wfn RESTART FILES   lili wang
• [CP2K-user] SCF not converged increasing cell parameters in non periodic calculations   Juliette Zito
• [CP2K-user] [CP2K:13847] Re: NaN for Iodine atoms in Hirshfeld charges   Lucas Lodeiro
• [CP2K-user] Problems calculating lattice parameters   ban... at gmail.com
• [CP2K-user] [CP2K:13853] Problems calculating lattice parameters   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13830] TD-DFTB   gonzalo diaz miron
• [CP2K-user] [CP2K:13826] Mayer bond orders   Anton S. Lytvynenko
• [CP2K-user] CP2K-7.1 compiling error：vdwxc_init_mpi - not found   HB H
• [CP2K-user] [CP2K:13855] Mayer bond orders   hut... at chem.uzh.ch
• [CP2K-user] High number of processors decrease the speed of SCF calculations, Why?   msha... at gmail.com
• [CP2K-user] needs advice to speed up hybrid/ADMM method   Sun Geng
• [CP2K-user] needs advice to speed up hybrid/ADMM method   Nicholas Winner
• [CP2K-user] DOS, GAPW, Iron ions using EMSL_BASIS_SET   ig... at gmail.com
• [CP2K-user] needs advice to speed up hybrid/ADMM method   Sun Geng
• [CP2K-user] needs advice to speed up hybrid/ADMM method   Nicholas Winner
• [CP2K-user] needs advice to speed up hybrid/ADMM method   Sun Geng
• [CP2K-user] A question about a formula in CP2K source code   Junting
• [CP2K-user] [CP2K:13866] A question about a formula in CP2K source code   Krack Matthias (PSI)
• [CP2K-user] DOS, GAPW, Iron ions using EMSL_BASIS_SET   Marcella Iannuzzi
• [CP2K-user] Need advice on bulk metal system calculations   Stephen
• [CP2K-user] [CP2K:13866] A question about a formula in CP2K source code   Junting
• [CP2K-user] [CP2K:13870] A question about a formula in CP2K source code   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13869] Need advice on bulk metal system calculations   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13868] Re: DOS, GAPW, Iron ions using EMSL_BASIS_SET   Ivan Gladich
• [CP2K-user] needs advice to speed up hybrid/ADMM method   Nicholas Winner
• [CP2K-user] Geo opt with fixed atoms relative positions   HB H
• [CP2K-user] [CP2K:13874] Re: needs advice to speed up hybrid/ADMM method   Sun Geng
• [CP2K-user] cp2k invalid memory reference in SCF wavefunction optimization   Rainer Rutka
• [CP2K-user] [CP2K:13877] cp2k invalid memory reference in SCF wavefunction optimization   Krack Matthias (PSI)
• [CP2K-user] cp2k invalid memory reference in SCF wavefunction optimization   Rainer Rutka
• [CP2K-user] [CP2K:13879] Re: cp2k invalid memory reference in SCF wavefunction optimization   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13870] A question about a formula in CP2K source code   Junting
• [CP2K-user] RPA Total Energy Calculation   Birkan Emrem
• [CP2K-user] [CP2K:13879] Re: cp2k invalid memory reference in SCF wavefunction optimization   Rainer Rutka
• [CP2K-user] computation does not yet treat fractional occupied orbitals   yulei wang
• [CP2K-user] [CP2K:13883] Re: cp2k invalid memory reference in SCF wavefunction optimization   Krack Matthias (PSI)
• [CP2K-user] RPA Total Energy Calculation   Birkan Emrem
• [CP2K-user] Geo opt with fixed atoms relative positions   j... at gmail.com
• [CP2K-user] [CP2K:13883] Re: cp2k invalid memory reference in SCF wavefunction optimization   Rainer Rutka
• [CP2K-user] computation does not yet treat fractional occupied orbitals   Marcella Iannuzzi
• [CP2K-user] [CP2K:13888] Re: cp2k invalid memory reference in SCF wavefunction optimization   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13889] Re: cp2k invalid memory reference in SCF wavefunction optimization   Krack Matthias (PSI)
• [CP2K-user] RPA Total Energy Calculation   Frederick Stein
• [CP2K-user] [CP2K:13871] Need advice on bulk metal system calculations   Stephen Vicchio
• [CP2K-user] [CP2K:13871] Need advice on bulk metal system calculations   Marcella Iannuzzi
• [CP2K-user] [CP2K:13894] Need advice on bulk metal system calculations   Stephen Vicchio
• [CP2K-user] [CP2K:13871] Need advice on bulk metal system calculations   fa... at gmail.com
• [CP2K-user] computation does not yet treat fractional occupied orbitals   yulei wang
• [CP2K-user] [CP2K:13894] Need advice on bulk metal system calculations   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13897] Need advice on bulk metal system calculations   Brendan Smith
• [CP2K-user] How might one investigate the effect of a charge on a molecule?   Dev Rana
• [CP2K-user] [CP2K:13833] PDOS Output from Tiziano script   Dev Rana
• [CP2K-user] [CP2K:13887] Re: Geo opt with fixed atoms relative positions   HB H
• [CP2K-user] [CP2K:13897] Need advice on bulk metal system calculations   Stephen Vicchio
• [CP2K-user] RESTART   lili wang
• [CP2K-user] [CP2K:13904] RESTART   Lucas Lodeiro
• [CP2K-user] [CP2K:13898] Need advice on bulk metal system calculations   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13902] Need advice on bulk metal system calculations   Krack Matthias (PSI)
• [CP2K-user] TDDFT second derivatives   andr... at epfl.ch
• [CP2K-user] [CP2K:13908] TDDFT second derivatives   hut... at chem.uzh.ch
• [CP2K-user] SCF does not converge in charged system   Sun Geng
• [CP2K-user] [CP2K:13910] SCF does not converge in charged system   HB H
• [CP2K-user] [CP2K:13910] SCF does not converge in charged system   Sun Geng
• [CP2K-user] [CP2K:13912] SCF does not converge in charged system   HB H
• [CP2K-user] [CP2K:13910] SCF does not converge in charged system   Krack Matthias (PSI)
• [CP2K-user] Restart of normal mode calculations   Thomas Niehaus
• [CP2K-user] [CP2K:13870] A question about a formula in CP2K source code   Junting
• [CP2K-user] Poisson solver for big-slab system   Lucas Lodeiro
• [CP2K-user] [CP2K:13916] Poisson solver for big-slab system   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13916] A question about a formula in CP2K source code   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13910] SCF does not converge in charged system   Anton S. Lytvynenko
• [CP2K-user] Restart of normal mode calculations   Marcella Iannuzzi
• [CP2K-user] computation does not yet treat fractional occupied orbitals   Marcella Iannuzzi
• [CP2K-user] Pseudopotentials for M06 calculations   Massimo Bocus
• [CP2K-user] [CP2K:13923] Pseudopotentials for M06 calculations   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13924] Pseudopotentials for M06 calculations   Massimo Bocus
• [CP2K-user] Restart of normal mode calculations   Thomas Niehaus
• [CP2K-user] [CP2K:13910] SCF does not converge in charged system   Sun Geng
• [CP2K-user] [CP2K:13908] TDDFT second derivatives   HB H
• [CP2K-user] Excited state optimization by TDDFT   HB H
• [CP2K-user] Problems to contraint the z axis of an atom   qin li
• [CP2K-user] [CP2K:13908] TDDFT second derivatives   Andres Adolfo Ortega Guerrero
• [CP2K-user] Excited state optimization by TDDFT   Matt W
• [CP2K-user] [CP2K:13931] Re: Excited state optimization by TDDFT   HB H
• [CP2K-user] What’s the difference between TD-DFT and TD-DFPT?   msha... at gmail.com
• [CP2K-user] [CP2K:13931] Re: Excited state optimization by TDDFT   Matt W
• [CP2K-user] What’s the difference between TD-DFT and TD-DFPT?   Matt W
• [CP2K-user] gas phase calculations   pier... at gmail.com
• [CP2K-user] [CP2K:13934] Re: Excited state optimization by TDDFT   HB H
• [CP2K-user] [CP2K:13908] TDDFT second derivatives   Matt W
• [CP2K-user] [CP2K:13934] Re: Excited state optimization by TDDFT   Matt W
• [CP2K-user] What’s the difference between TD-DFT and TD-DFPT?   msha... at gmail.com
• [CP2K-user] [CP2K:13939] Re: Excited state optimization by TDDFT   HB H
• [CP2K-user] Large energy difference between md step and single point calculation   Massimo Bocus
• [CP2K-user] [CP2K:13942] Large energy difference between md step and single point calculation   HB H
• [CP2K-user] [CP2K:13942] Large energy difference between md step and single point calculation   Massimo Bocus
• [CP2K-user] Large energy difference between md step and single point calculation   Marcella Iannuzzi
• [CP2K-user] gas phase calculations   Marcella Iannuzzi
• [CP2K-user] [CP2K:13945] Re: Large energy difference between md step and single point calculation   Massimo Bocus
• [CP2K-user] [CP2K:13946] Re: gas phase calculations   Pierre Cazade
• [CP2K-user] [CP2K:13943] Large energy difference between md step and single point calculation   HB H
• [CP2K-user] [CP2K:13946] Re: gas phase calculations   Marcella Iannuzzi
• [CP2K-user] [CP2K:13950] Re: gas phase calculations   Pierre Cazade
• [CP2K-user] [CP2K:13950] Re: gas phase calculations   Matt W
• [CP2K-user] [CP2K:13952] Re: gas phase calculations   Pierre Cazade
• [CP2K-user] [CP2K:13917] Poisson solver for big-slab system   Lucas Lodeiro
• [CP2K-user] Kpoints, Diagonalization algorithm and Mixing   Lucas Lodeiro
• [CP2K-user] Relaxation of conduction band states   Mikael Unge
• [CP2K-user] Kpoints, Diagonalization algorithm and Mixing   Marcella Iannuzzi
• [CP2K-user] Proper way to compute UV-Vis - Properties or TDDFPT?   mdsi... at gmail.com
• [CP2K-user] Restart NEB calculation   Lucas Wu
• [CP2K-user] [CP2K:13957] Re: Kpoints, Diagonalization algorithm and Mixing   Lucas Lodeiro
• [CP2K-user] M06-2X - Input correct?   mdsi... at gmail.com
• [CP2K-user] cp2k 7.1 compile error INTEL MKL without cuda   Bruno Focassio
• [CP2K-user] [CP2K:13962] cp2k 7.1 compile error INTEL MKL without cuda   HB H
• [CP2K-user] Operation Interrupted   Dev Rana
• [CP2K-user] [CP2K:13958] Proper way to compute UV-Vis - Properties or TDDFPT?   hut... at chem.uzh.ch
• [CP2K-user] M06-2X - Input correct?   Frederick Stein
• [CP2K-user] Real Time Propagation with laser pulse?   mdsi... at gmail.com
• [CP2K-user] CP2K M06-2X water energy lower vs Other program   mdsi... at gmail.com
• [CP2K-user] [CP2K:13967] CP2K M06-2X water energy lower vs Other program   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13967] CP2K M06-2X water energy lower vs Other program   mdsi... at gmail.com
• [CP2K-user] [CP2K:13969] CP2K M06-2X water energy lower vs Other program   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13969] CP2K M06-2X water energy lower vs Other program   mdsi... at gmail.com
• [CP2K-user] [CP2K:13969] CP2K M06-2X water energy lower vs Other program   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13971] CP2K M06-2X water energy lower vs Other program   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13972] CP2K M06-2X water energy lower vs Other program   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13967] CP2K M06-2X water energy lower vs Other program   Lucas Lodeiro
• [CP2K-user] [CP2K:13974] CP2K M06-2X water energy lower vs Other program   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13972] CP2K M06-2X water energy lower vs Other program   mdsi... at gmail.com
• [CP2K-user] Solvation model SCCS convergence issues   Snigdha Lal
• [CP2K-user] [CP2K:13977] CP2K M06-2X water energy lower vs Other program   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13977] CP2K M06-2X water energy lower vs Other program   mdsi... at gmail.com
• [CP2K-user] M06-2X Pseudopotential Generation - H not optimizing   mdsi... at gmail.com
• [CP2K-user] [CP2K:13980] CP2K M06-2X water energy lower vs Other program   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13980] CP2K M06-2X water energy lower vs Other program   mdsi... at gmail.com
• [CP2K-user] M06-2X TDDFPT - derivatives larger than 1 not implemented or checked   mdsi... at gmail.com
• [CP2K-user] [CP2K:13975] CP2K M06-2X water energy lower vs Other program   Lucas Lodeiro
• [CP2K-user] cp2k-7.1 compilation error   leyu liu
• [CP2K-user] Electronic state energies with mndod   mr... at gmail.com
• [CP2K-user] Printing the Dipole moment of a trajectory   Ignacio Suárez Martín
• [CP2K-user] CP2K output for ELI-D calculation   Vasyl Stotskyi
• [CP2K-user] Different smearing output with cp2k_pdos.py and get-smearing-pdos.py   ig... at gmail.com

Last message date: Wed Sep 30 14:52:14 UTC 2020
Archived on: Thu Mar 3 11:47:46 UTC 2022

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