July 2020 Archives by date

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Starting: Wed Jul 1 01:05:31 UTC 2020
Ending: Fri Jul 31 17:00:41 UTC 2020
Messages: 127

• [CP2K-user] [CP2K:13563] Hirshfeld charges, neutral system with no zero total Hirshfeld charge   Lucas Lodeiro
• [CP2K-user] [CP2K:13577] Hirshfeld charges, neutral system with no zero total Hirshfeld charge   hut... at chem.uzh.ch
• [CP2K-user] radix error with LS-SCF and large system   Ada Sedova
• [CP2K-user] [CP2K:13578] Hirshfeld charges, neutral system with no zero total Hirshfeld charge   Lucas Lodeiro
• [CP2K-user] [CP2K:13581] radix error with LS-SCF and large system   hut... at chem.uzh.ch
• [CP2K-user] how to use a long range corrected functional that is not a hybrid functional?   Mohammad Shakiba
• [CP2K-user] problem with version of GNU Fortran   wabeck wabeck
• [CP2K-user] problem with version of GNU Fortran   wabeck wabeck
• [CP2K-user] TZV2P-MOLOPT-GTH for Ca   Abdullah Bin Faheem
• [CP2K-user] MPI Error in Ubuntu 18.4   mejdeddine mokhtar
• [CP2K-user] MPI Error in Ubuntu 18.4   mejdeddine mokhtar
• [CP2K-user] Questions about the NEGF in CP2K   Yongda Huang
• [CP2K-user] GCMC   huy pham
• [CP2K-user] Help: The setting of input file for calculating absorption spectra of large system by cp2k   lin xiong
• [CP2K-user] [CP2K:13585] how to use a long range corrected functional that is not a hybrid functional?   hut... at chem.uzh.ch
• [CP2K-user] How to plot the TDDFPT results?   lin xiong
• [CP2K-user] Dipole Moment with Berry Phase method   Pierre-André Cazade
• [CP2K-user] [CP2K:13598] Re: How to plot the TDDFPT results?   Mario van Rooij
• [CP2K-user] strange curve of the binding energy of Na-Cl   mejdeddine mokhtar
• [CP2K-user] [CP2K:13585] how to use a long range corrected functional that is not a hybrid functional?   Mohammad Shakiba
• [CP2K-user] Magnetic Fe   Andrew Horsfield
• [CP2K-user] [CP2K:13603] Magnetic Fe   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13604] Magnetic Fe   Andrew Horsfield
• [CP2K-user] [CP2K:13601] strange curve of the binding energy of Na-Cl   Patrick Gono
• [CP2K-user] [CP2K:13606] strange curve of the binding energy of Na-Cl   mejdeddine mokhtar
• [CP2K-user] ALMO-EDA   Wan-Lu Li
• [CP2K-user] [CP2K:13607] strange curve of the binding energy of Na-Cl   Lucas Lodeiro
• [CP2K-user] [CP2K:13609] strange curve of the binding energy of Na-Cl   mejdeddine mokhtar
• [CP2K-user] [CP2K:13609] strange curve of the binding energy of Na-Cl   Travis
• [CP2K-user] Problems performing calculations using k-points   Lucas Bandeira
• [CP2K-user] Problems performing calculations using k-points   Travis
• [CP2K-user] [CP2K:13615] Re: Problems performing calculations using k-points   Lucas Bandeira
• [CP2K-user] [CP2K:13615] Re: Problems performing calculations using k-points   Travis
• [CP2K-user] [CP2K:13612] strange curve of the binding energy of Na-Cl   Lucas Lodeiro
• [CP2K-user] Some questions about using RT-TDDFT method in cp2k code to calculate spectrum   lin xiong
• [CP2K-user] [CP2K:13619] Some questions about using RT-TDDFT method in cp2k code to calculate spectrum   Mario van Rooij
• [CP2K-user] Error "Coodinate file not found"   ban... at gmail.com
• [CP2K-user] [CP2K:13615] Re: Problems performing calculations using k-points   ban... at gmail.com
• [CP2K-user] Cubecruncher installation at cluster   siqi tang
• [CP2K-user] [CP2K:13619] Some questions about using RT-TDDFT method in cp2k code to calculate spectrum   xio... at gmail.com
• [CP2K-user] [CP2K:13624] Some questions about using RT-TDDFT method in cp2k code to calculate spectrum   Mario van Rooij
• [CP2K-user] [CP2K:13623] Cubecruncher installation at cluster   shixun sun
• [CP2K-user] [CP2K:13620] Error "Coodinate file not found"   Anton S. Lytvynenko
• [CP2K-user] [CP2K:13624] Some questions about using RT-TDDFT method in cp2k code to calculate spectrum   xio... at gmail.com
• [CP2K-user] Problem with CP2K output customization   Valentin Marinov
• [CP2K-user] tensile loading simulation with cp2k, how to apply a strain rate in one dimention of cell?   Qi
• [CP2K-user] [CP2K:13599] Dipole Moment with Berry Phase method   Ant Stone
• [CP2K-user] Retarting a NEB Calculation   Gerard pareras niell
• [CP2K-user] Dipole Moment with Berry Phase method   Hossam Elgabarty
• [CP2K-user] Dipole Moment with Berry Phase method   Nt
• [CP2K-user] Dipole Moment with Berry Phase method   Hossam Elgabarty
• [CP2K-user] Dipole Moment with Berry Phase method   Hossam Elgabarty
• [CP2K-user] [CP2K:13631] Dipole Moment with Berry Phase method   Thomas Kühne
• [CP2K-user] QM/MM Mulitpole Rcut   may... at gmail.com
• [CP2K-user] How can I use ReaxFF within CP2K or similar?   Dev Rana
• [CP2K-user] How to get robust convergence performance?   Ke Zhou
• [CP2K-user] How to get robust convergence performance?   Ke Zhou
• [CP2K-user] "Automatic basis set generation not activated" Error   Mohammad Shakiba
• [CP2K-user] Molecular oxygen multiplicity   MD Simulation
• [CP2K-user] Molecular oxygen multiplicity   Vladimir Rybkin
• [CP2K-user] [CP2K:13641] "Automatic basis set generation not activated" Error   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13642] Molecular oxygen multiplicity   Anton S. Lytvynenko
• [CP2K-user] [CP2K:13643] Re: Molecular oxygen multiplicity   Anton S. Lytvynenko
• [CP2K-user] [CP2K:13643] Re: Molecular oxygen multiplicity   Vladimir Rybkin
• [CP2K-user] optimize & not make bonds between host lattice and guest ions.   wabeck wabeck
• [CP2K-user] [CP2K:13648] optimize & not make bonds between host lattice and guest ions.   Thomas Kühne
• [CP2K-user] [CP2K:13648] optimize & not make bonds between host lattice and guest ions.   wabeck wabeck
• [CP2K-user] How can I use ReaxFF within CP2K or similar?   Marcella Iannuzzi
• [CP2K-user] Retarting a NEB Calculation   Marcella Iannuzzi
• [CP2K-user] Problem with CP2K output customization   Marcella Iannuzzi
• [CP2K-user] Wrong position of copper atom when calculating CO2 adsorption   yulei wang
• [CP2K-user] QM/MM Mulitpole Rcut   may... at gmail.com
• [CP2K-user] AIMD under PBC   Abedi, Mostafa
• [CP2K-user] AIMD under PBC   Marcella Iannuzzi
• [CP2K-user] [CP2K:13657] Re: AIMD under PBC   Abedi, Mostafa
• [CP2K-user] [CP2K:13657] Re: AIMD under PBC   Marcella Iannuzzi
• [CP2K-user] [CP2K:13648] optimize & not make bonds between host lattice and guest ions.   wabeck wabeck
• [CP2K-user] Cholesky decomposition failed for oxide surface geometry optimization   Nisa Ulumuddin
• [CP2K-user] NEB Band Convergence Issues   Kamalpreet Singh
• [CP2K-user] [CP2K:13641] "Automatic basis set generation not activated" Error   Mohammad Shakiba
• [CP2K-user] [CP2K:13637] QM/MM Mulitpole Rcut   Thomas Kühne
• [CP2K-user] [CP2K:13655] QM/MM Mulitpole Rcut   Thomas Kühne
• [CP2K-user] [CP2K:13655] QM/MM Mulitpole Rcut   may... at gmail.com
• [CP2K-user] optimize & not make bonds between host lattice and guest ions.   wabeck wabeck
• [CP2K-user] Unsuccessful running of GEMC example provided in the howtos of CP2K   siqi tang
• [CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Hua Tian
• [CP2K-user] [CP2K:13668] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Thomas Kühne
• [CP2K-user] Implicit solvent calculation cannot get converged   li bingxin
• [CP2K-user] [CP2K:13657] Re: AIMD under PBC   Krack Matthias (PSI)
• [CP2K-user] SCCS   Hanieh Ghodrati
• [CP2K-user] different version of cp2k different energy   Xin Wei
• [CP2K-user] Running CP2K calc with ASE   Aniruddha Dive
• [CP2K-user] Energy convergence failed on large surface system?   jt Yang
• [CP2K-user] different version of cp2k different energy   Fabian Ducry
• [CP2K-user] [CP2K:13672] SCCS   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13670] Implicit solvent calculation cannot get converged   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13678] Implicit solvent calculation cannot get converged   li bingxin
• [CP2K-user] [CP2K:13679] Implicit solvent calculation cannot get converged   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13680] Implicit solvent calculation cannot get converged   li bingxin
• [CP2K-user] [CP2K:13672] SCCS   Hanieh Ghodrati
• [CP2K-user] [CP2K:13671] Re: AIMD under PBC   Abedi, Mostafa
• [CP2K-user] different version of cp2k different energy   Xin Wei
• [CP2K-user] error in compling CP2K using toolchain   zho... at gmail.com
• [CP2K-user] different version of cp2k different energy   Fabian Ducry
• [CP2K-user] error in compling CP2K using toolchain   Fabian Ducry
• [CP2K-user] Plane average electrostatic potential along Z axis.   Harsha
• [CP2K-user] [CP2K:13545] TDDFPT excitation analysis problem   Sun Peng
• [CP2K-user] Wrong density prediction in NpT AIMD   Abedi, Mostafa
• [CP2K-user] error in compling CP2K using toolchain   zho... at gmail.com
• [CP2K-user] [CP2K:13690] Wrong density prediction in NpT AIMD   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13690] Wrong density prediction in NpT AIMD   Thomas Kühne
• [CP2K-user] [CP2K:13675] Energy convergence failed on large surface system?   Thomas Kühne
• [CP2K-user] Colvar RMSD Keywords   MD Simulation
• [CP2K-user] How can I use ReaxFF within CP2K or similar?   MD Simulation
• [CP2K-user] [CP2K:13675] Energy convergence failed on large surface system?   jt Yang
• [CP2K-user] Stride and single point for EFIELD   Jason Gray
• [CP2K-user] [CP2K:13668] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:13692] Re: error in compling CP2K using toolchain   Tiziano Müller
• [CP2K-user] [CP2K:13692] Re: error in compling CP2K using toolchain   zho... at gmail.com
• [CP2K-user] Vacuum level from ENERGY calculation.   Harsha
• [CP2K-user] [CP2K:13701] Re: error in compling CP2K using toolchain   Tiziano Müller
• [CP2K-user] [CP2K:13693] Wrong density prediction in NpT AIMD   Abedi, Mostafa
• [CP2K-user] different version of cp2k different energy   Xin Wei
• [CP2K-user] [CP2K:13703] Re: error in compling CP2K using toolchain   wang zhongliao
• [CP2K-user] [CP2K:13703] Re: error in compling CP2K using toolchain   wang zhongliao
• [CP2K-user] Feature Request   Dev Rana

Last message date: Fri Jul 31 17:00:41 UTC 2020
Archived on: Thu Mar 3 11:47:45 UTC 2022

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