January 2021 Archives by date

• Messages sorted by: [ thread ] [ subject ] [ author ]
• More info on this list...

Starting: Fri Jan 1 02:53:49 UTC 2021
Ending: Sun Jan 31 22:45:44 UTC 2021
Messages: 214

• [CP2K-user] Very Slow NEB Calculations   Travis
• [CP2K-user] [CP2K:14439] GEOMETRY wrong or EMAX_SPLINE too small!   DMITRII Drugov
• [CP2K-user] [CP2K:14439] GEOMETRY wrong or EMAX_SPLINE too small!   Travis
• [CP2K-user] [CP2K:14439] GEOMETRY wrong or EMAX_SPLINE too small!   DMITRII Drugov
• [CP2K-user] [CP2K:14457] Re: Very Slow NEB Calculations   Tim Wang
• [CP2K-user] Regular grid of gaussians   Paolo Pegolo
• [CP2K-user] CP2K version 8.1 released   Ole Schütt
• [CP2K-user] [CP2K:14462] Regular grid of gaussians   hut... at chem.uzh.ch
• [CP2K-user] Change arrangement of electrons in POTENTIALS file   Daniele Ongari
• [CP2K-user] [CP2K:14465] Change arrangement of electrons in POTENTIALS file   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14465] Change arrangement of electrons in POTENTIALS file   Daniele Ongari
• [CP2K-user] k sampling   Elaheh Akhoundi
• [CP2K-user] [CP2K:14462] Regular grid of gaussians   Paolo Pegolo
• [CP2K-user] [CP2K:14465] Change arrangement of electrons in POTENTIALS file   Daniele Ongari
• [CP2K-user] [CP2K:14449] Re: Generate "Radius of gyration" from CP2K output files   Vladimir Rybkin
• [CP2K-user] Number of sph. DERIV's calculated on the fly   Sun Geng
• [CP2K-user] [CP2K:14472] Number of sph. DERIV's calculated on the fly   Lucas Lodeiro
• [CP2K-user] [CP2K:14471] Re: Generate "Radius of gyration" from CP2K output files   HB H
• [CP2K-user] [CP2K:14469] Regular grid of gaussians   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14468] k sampling   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14472] Number of sph. DERIV's calculated on the fly   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14468] k sampling   Elaheh Akhoundi
• [CP2K-user] [CP2K:14478] k sampling   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14478] k sampling   Elaheh Akhoundi
• [CP2K-user] [CP2K:14469] Regular grid of gaussians   Paolo Pegolo
• [CP2K-user] [CP2K:14480] k sampling   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14481] Regular grid of gaussians   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14472] Number of sph. DERIV's calculated on the fly   Sun Geng
• [CP2K-user] [CP2K:14472] Number of sph. DERIV's calculated on the fly   Sun Geng
• [CP2K-user] [CP2K:14470] Change arrangement of electrons in POTENTIALS file   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14481] Regular grid of gaussians   Paolo Pegolo
• [CP2K-user] [CP2K:14470] Change arrangement of electrons in POTENTIALS file   Daniele Ongari
• [CP2K-user] Spherical Cell   Diego Gomez
• [CP2K-user] [CP2K:14489] Spherical Cell   Thomas Kühne
• [CP2K-user] TZVP vs DZVP basis   Wan-Lu Li
• [CP2K-user] [CP2K:14480] k sampling   Elaheh Akhoundi
• [CP2K-user] What exactly is SCALE of a COLVAR in METADYNAMICS?   Itay Zackay
• [CP2K-user] How to set the width of Gaussian hill in METADYN section   Itay Zackay
• [CP2K-user] What exactly is SCALE of a COLVAR in METADYNAMICS?   Marcella Iannuzzi
• [CP2K-user] [CP2K:14434] Conserved quantity changed in AIMD when do restart   fa... at gmail.com
• [CP2K-user] Conflict of results   Monu Joy
• [CP2K-user] CP2K compile error undefined reference   Eleftherios Lambros
• [CP2K-user] CP2K compile error undefined reference   h... at gmail.com
• [CP2K-user] [CP2K:14490] TZVP vs DZVP basis   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14499] TZVP vs DZVP basis   Wan-Lu Li
• [CP2K-user] TDDFPT calculations with CP2K7.1 using the range-separated functionals   liu xiangyang
• [CP2K-user] TDDFPT calculations with CP2K7.1 using the range-separated functionals   Vladimir Rybkin
• [CP2K-user] Converging issue: WARNING OT eigensolver did not converge   Xiaoyu Wang
• [CP2K-user] [CP2K:14503] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   Lucas Lodeiro
• [CP2K-user] [CP2K:14504] Converging issue: WARNING OT eigensolver did not converge   Sun Geng
• [CP2K-user] [CP2K:14504] Converging issue: WARNING OT eigensolver did not converge   Xiaoyu Wang
• [CP2K-user] [CP2K:14503] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   Vladimir Rybkin
• [CP2K-user] HFX EPS warning   Sun Geng
• [CP2K-user] [CP2K:14503] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   liu xiangyang
• [CP2K-user] HFX EPS warning   Marcella Iannuzzi
• [CP2K-user] [CP2K:14504] Converging issue: WARNING OT eigensolver did not converge   Marcella Iannuzzi
• [CP2K-user] Conflict of results   Marcella Iannuzzi
• [CP2K-user] Correct calculation of E adsorption of organic molecule on crystal slab with CP2K?   DMITRII Drugov
• [CP2K-user] [CP2K:14514] Correct calculation of E adsorption of organic molecule on crystal slab with CP2K?   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14513] Re: Conflict of results   Monu Joy
• [CP2K-user] [CP2K:14513] Re: Conflict of results   Monu Joy
• [CP2K-user] [CP2K:14513] Re: Conflict of results   Travis
• [CP2K-user] [CP2K:14518] Re: Conflict of results   Monu Joy
• [CP2K-user] [CP2K:14518] Re: Conflict of results   Lucas Lodeiro
• [CP2K-user] [CP2K:14510] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   Lucas Lodeiro
• [CP2K-user] [CP2K:14519] Re: Conflict of results   Monu Joy
• [CP2K-user] How to find the global minimum...?   Monu Joy
• [CP2K-user] [CP2K:14522] How to find the global minimum...?   Fangyong Yan
• [CP2K-user] [CP2K:14522] How to find the global minimum...?   Fangyong Yan
• [CP2K-user] Compilation error for version 8.1   Mauro Sgroi
• [CP2K-user] [CP2K:14526] Compilation error for version 8.1   Tiziano Müller
• [CP2K-user] enquiry   Adeolu AYOOLA
• [CP2K-user] enquiry   Marcella Iannuzzi
• [CP2K-user] enquiry   Adeolu AYOOLA
• [CP2K-user] [CP2K:14526] Compilation error for version 8.1   Mauro Sgroi
• [CP2K-user] [CP2K:14531] Compilation error for version 8.1   Tiziano Müller
• [CP2K-user] [CP2K:14524] How to find the global minimum...?   Lucas Lodeiro
• [CP2K-user] [CP2K:14531] Compilation error for version 8.1   Mauro Sgroi
• [CP2K-user] [CP2K:14534] Compilation error for version 8.1   Tiziano Müller
• [CP2K-user] enquiry   Marcella Iannuzzi
• [CP2K-user] [CP2K:14534] Compilation error for version 8.1   Mauro Sgroi
• [CP2K-user] [CP2K:14537] Compilation error for version 8.1   Tiziano Müller
• [CP2K-user] Print DDAPC charge   Wan-Lu Li
• [CP2K-user] 8.1 Compilation stuck at CMake   Lucas Wu
• [CP2K-user] cp2k v8.1: wrong regtests with mpiranks=4   fa... at gmail.com
• [CP2K-user] cp2k v8.1: wrong regtests with mpiranks=4   fa... at gmail.com
• [CP2K-user] Howto for DFTB and XTB methods   Mauro Sgroi
• [CP2K-user] [CP2K:13720] Re: Running CP2K calc with ASE   Kane Shenton
• [CP2K-user] [CP2K:14543] Howto for DFTB and XTB methods   Anton S. Lytvynenko
• [CP2K-user] [CP2K:14543] Howto for DFTB and XTB methods   Mauro Sgroi
• [CP2K-user] Compilation error version 8.1   Lucas Wu
• [CP2K-user] [CP2K:14544] Re: Running CP2K calc with ASE   Sun Geng
• [CP2K-user] [CP2K:14547] Compilation error version 8.1   Tiziano Müller
• [CP2K-user] Some questions on vibrational analysis   Stephen
• [CP2K-user] [CP2K:14488] Change arrangement of electrons in POTENTIALS file   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14520] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   Fangyong Yan
• [CP2K-user] [CP2K:14520] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   Fangyong Yan
• [CP2K-user] [CP2K:14520] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   Fangyong Yan
• [CP2K-user] AIMD simulation of a single water molecule   Junbo Lu
• [CP2K-user] 回复：[CP2K:14555] AIMD simulation of a single water molecule   suncsu
• [CP2K-user] [CP2K:14520] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   Fangyong Yan
• [CP2K-user] DFT minima hopping calculations with CP2K 7.1   Aditya Goyal
• [CP2K-user] [CP2K:14544] Re: Running CP2K calc with ASE   Kane Shenton
• [CP2K-user] Problems using cp2k interfaced with ase   Lucas Bandeira
• [CP2K-user] [CP2K:14555] AIMD simulation of a single water molecule   Krack Matthias (PSI)
• [CP2K-user] Some questions on vibrational analysis   Marcella Iannuzzi
• [CP2K-user] Gaussian Cube File   gr... at gmail.com
• [CP2K-user] [CP2K:14532] How to find the global minimum...?   Monu Joy
• [CP2K-user] Stability of material under UV light   Monu Joy
• [CP2K-user] [CP2K:14563] How to find the global minimum...?   Fangyong Yan
• [CP2K-user] The cutoff unit in CP2K   msha... at gmail.com
• [CP2K-user] [CP2K:14555] AIMD simulation of a single water molecule   Junbo Lu
• [CP2K-user] [CP2K:14560] AIMD simulation of a single water molecule   Junbo Lu
• [CP2K-user] [CP2K:14560] AIMD simulation of a single water molecule   Marcella Iannuzzi
• [CP2K-user] The cutoff unit in CP2K   Marcella Iannuzzi
• [CP2K-user] Gaussian Cube File   Marcella Iannuzzi
• [CP2K-user] The cutoff unit in CP2K   msha... at gmail.com
• [CP2K-user] The cutoff unit in CP2K   Marcella Iannuzzi
• [CP2K-user] The cutoff unit in CP2K   msha... at gmail.com
• [CP2K-user] Doubt regarding global optimization using minima hopping algorithm   Aditya Goyal
• [CP2K-user] POWELL| Error in trust region   Sun Geng
• [CP2K-user] POWELL| Error in trust region   Sun Geng
• [CP2K-user] Large difference in lattice constant between CP2K and VASP   ASSIDUO Network
• [CP2K-user] Large difference in lattice constant between CP2K and VASP   fa... at gmail.com
• [CP2K-user] [CP2K:14579] Large difference in lattice constant between CP2K and VASP   Krack Matthias (PSI)
• [CP2K-user] Large difference in lattice constant between CP2K and VASP   ASSIDUO Network
• [CP2K-user] Co(111) Geometry optimization with kpoints   Manuel Corral
• [CP2K-user] Problems using cp2k interfaced with ase   Maxime Van den Bossche
• [CP2K-user] Co(111) Geometry optimization with kpoints   fa... at gmail.com
• [CP2K-user] Problems using cp2k interfaced with ase   ban... at gmail.com
• [CP2K-user] Molecular constrains via G3x3 and G4x4   femtokim1
• [CP2K-user] Molecular constrains via G3x3 and G4x4   fa... at gmail.com
• [CP2K-user] Co(111) Geometry optimization with kpoints   Manuel Corral
• [CP2K-user] Co(111) Geometry optimization with kpoints   Manuel Corral
• [CP2K-user] Co(111) Geometry optimization with kpoints   fa... at gmail.com
• [CP2K-user] Co(111) Geometry optimization with kpoints   Marcella Iannuzzi
• [CP2K-user] [CP2K:14489] Spherical Cell   Diego Gomez
• [CP2K-user] optimization of a water molecule fails   Sun Geng
• [CP2K-user] [CP2K:14593] optimization of a water molecule fails   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14489] Spherical Cell   Marcella Iannuzzi
• [CP2K-user] Co(111) Geometry optimization with kpoints   Manuel Corral
• [CP2K-user] [CP2K:14520] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   liu xiangyang
• [CP2K-user] [CP2K:14593] optimization of a water molecule fails   Sun Geng
• [CP2K-user] [CP2K:14596] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   Fangyong Yan
• [CP2K-user] [CP2K:14596] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   Fangyong Yan
• [CP2K-user] about QS / DDAPC_RESTRAINT   Sun Geng
• [CP2K-user] Print molecular orbitals with LS_SCF   msha... at gmail.com
• [CP2K-user] Print molecular orbitals with LS_SCF   Marcella Iannuzzi
• [CP2K-user] Print molecular orbitals with LS_SCF   msha... at gmail.com
• [CP2K-user] [CP2K:14596] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals   Vladimir Rybkin
• [CP2K-user] [CP2K:14563] How to find the global minimum...?   Anton S. Lytvynenko
• [CP2K-user] Units for fmax in ase optimizer   ban... at gmail.com
• [CP2K-user] Units for fmax in ase optimizer   Sun Geng
• [CP2K-user] 'Cholesky decompose failed‘ when test memory leak   Tairan Wang
• [CP2K-user] Struggling to get SCF Convergence in Cell_Opt run   ASSIDUO Network
• [CP2K-user] Struggling to get SCF Convergence in Cell_Opt run   Marcella Iannuzzi
• [CP2K-user] Struggling to get SCF Convergence in Cell_Opt run   ASSIDUO Network
• [CP2K-user] Struggling to get SCF Convergence in Cell_Opt run   Marcella Iannuzzi
• [CP2K-user] Struggling to get SCF Convergence in Cell_Opt run   ASSIDUO Network
• [CP2K-user] Struggling to get SCF Convergence in Cell_Opt run   Marcella Iannuzzi
• [CP2K-user] [CP2K:14614] Re: Struggling to get SCF Convergence in Cell_Opt run   Lenard Carroll
• [CP2K-user] [CP2K:14614] Re: Struggling to get SCF Convergence in Cell_Opt run   Travis
• [CP2K-user] [CP2K:14617] Re: Struggling to get SCF Convergence in Cell_Opt run   Lenard Carroll
• [CP2K-user] Building for AVX512 while compiling on a AVX128 machine   Mert Sağıroğlugil
• [CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small   Aashish Bhatt
• [CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small   Mert Sağıroğlugil
• [CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small   Aashish Bhatt
• [CP2K-user] [CP2K:14605] How to find the global minimum...?   Monu Joy
• [CP2K-user] [CP2K:14565] How to find the global minimum...?   Monu Joy
• [CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small   Mert Sağıroğlugil
• [CP2K-user] Spin Contamination "Rule of Thumb?"   Stephen
• [CP2K-user] How to specify two distance constraints   Chunli Yan
• [CP2K-user] cp2k macOS Big Sur Installation Error   Bensen Hsu
• [CP2K-user] Typo error in the cp2k manual   Aditya Goyal
• [CP2K-user] Typo error in the cp2k manual   Ole Schütt
• [CP2K-user] [CP2K:14628] cp2k macOS Big Sur Installation Error   Tiziano Müller
• [CP2K-user] Typo error in the cp2k manual   Aditya Goyal
• [CP2K-user] [CP2K:14628] cp2k macOS Big Sur Installation Error   Bensen Hsu
• [CP2K-user] Spin Contamination "Rule of Thumb?"   Vladimir Rybkin
• [CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small   Aashish Bhatt
• [CP2K-user] [CP2K:14633] cp2k macOS Big Sur Installation Error   Tiziano Müller
• [CP2K-user] [CP2K:14633] cp2k macOS Big Sur Installation Error   Bensen Hsu
• [CP2K-user] [CP2K:14633] Re: Spin Contamination "Rule of Thumb?"   Stephen Vicchio
• [CP2K-user] [CP2K:14636] cp2k macOS Big Sur Installation Error   Tiziano Müller
• [CP2K-user] [CP2K:14636] cp2k macOS Big Sur Installation Error   Bensen Hsu
• [CP2K-user] [CP2K:14639] cp2k macOS Big Sur Installation Error   Tiziano Müller
• [CP2K-user] [CP2K:14633] Re: Spin Contamination "Rule of Thumb?"   Vladimir Rybkin
• [CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small   Mert Sağıroğlugil
• [CP2K-user] GEOMETRY wrong or EMAX_SPLINE too small   fa... at gmail.com
• [CP2K-user] Having trouble getting SCF convergence for Cell_Opt of bulk Ni   GENG YUAN
• [CP2K-user] Having trouble getting SCF convergence for Cell_Opt of bulk Ni   Travis
• [CP2K-user] CP2K+OMEN   chun li
• [CP2K-user] CP2K+OMEN   chun li
• [CP2K-user] CP2K+OMEN   chun li
• [CP2K-user] CP2K+OMEN   chun li
• [CP2K-user] how could the RAM for ADMM be negative number   Sun Geng
• [CP2K-user] [CP2K:14650] how could the RAM for ADMM be negative number   Tiziano Müller
• [CP2K-user] Error while attempting to read the Hessian file   Torstein Fjermestad
• [CP2K-user] [CP2K:14650] how could the RAM for ADMM be negative number   Sun Geng
• [CP2K-user] [CP2K:14653] how could the RAM for ADMM be negative number   Tiziano Müller
• [CP2K-user] Bug in EMSL_BASIS_SETS?   Linfeng Gan
• [CP2K-user] Bug in EMSL_BASIS_SETS?   Frederick Stein
• [CP2K-user] Number of electrons treated by a given Pseudopotential   Monu Joy
• [CP2K-user] [CP2K:14657] Number of electrons treated by a given Pseudopotential   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14653] how could the RAM for ADMM be negative number   Sun Geng
• [CP2K-user] [CP2K:14658] Number of electrons treated by a given Pseudopotential   Monu Joy
• [CP2K-user] QMMM failed with "GEOMETRY wrong or EMAX_SPLINE too small" for biological system   Chunli Yan
• [CP2K-user] how to choose the size of the cell correctly?   Malin Khalil
• [CP2K-user] PBE0 Pseudopotential file   Monu Joy
• [CP2K-user] FIST Module: print contributions to total energy?   Nicholas Winner
• [CP2K-user] PBE0 Pseudopotential file   Frederick Stein
• [CP2K-user] [CP2K:14666] Re: PBE0 Pseudopotential file   Monu Joy
• [CP2K-user] how to choose the size of the cell correctly?   Adams ke
• [CP2K-user] how to choose the size of the cell correctly?   Travis

Last message date: Sun Jan 31 22:45:44 UTC 2021
Archived on: Thu Mar 3 11:47:47 UTC 2022

• Messages sorted by: [ thread ] [ subject ] [ author ]
• More info on this list...