June 2020 Archives by date

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Starting: Mon Jun 1 05:01:17 UTC 2020
Ending: Tue Jun 30 18:47:11 UTC 2020
Messages: 153

• [CP2K-user] Bond sequences error   Mayank Dodia
• [CP2K-user] contribution of atomic orbitals to molecular orbitals   Fernan Saiz
• [CP2K-user] questions about section of bsse input   shixun sun
• [CP2K-user] Memory usage in hybrid DFT calculations   Maxime Van den Bossche
• [CP2K-user] contribution of atomic orbitals to molecular orbitals   Vladimir Rybkin
• [CP2K-user] FFT PLANNING   Lucas Lodeiro
• [CP2K-user] Problem with large CUTOFFs for non-local vdW functionals   Jan Elsner
• [CP2K-user] [CP2K:13438] Problem with large CUTOFFs for non-local vdW functionals   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13327] SCCS Solvation Model Implementation - Molecule Radii Explodes   Dev Rana
• [CP2K-user] Bond sequences error   Mayank Dodia
• [CP2K-user] [CP2K:13438] Problem with large CUTOFFs for non-local vdW functionals   Jan Elsner
• [CP2K-user] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?   Dev Rana
• [CP2K-user] [CP2K:13443] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?   Krack Matthias (PSI)
• [CP2K-user] Bond sequences error   Matt W
• [CP2K-user] Displaying restart file   Hasan Al-Mahayni
• [CP2K-user] [CP2K:13443] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?   Dev Rana
• [CP2K-user] Displaying restart file   Fabian Ducry
• [CP2K-user] [CP2K:13448] Re: Displaying restart file   Hasan Al-Mahayni
• [CP2K-user] Visualize electron density during formation of a water molecule   Michael Hale
• [CP2K-user] [CP2K:13448] Re: Displaying restart file   Fabian Ducry
• [CP2K-user] [CP2K:13447] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?   Krack Matthias (PSI)
• [CP2K-user] Abnormal breakdown during the AIMD calculation.   Xiaokun Zhao
• [CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Hua Tian
• [CP2K-user] How to use the MOLOPT-SR basis sets and GTH pseudopotentials in Gaussian (09 or 16) package   Hua Tian
• [CP2K-user] [CP2K:13455] How to use the MOLOPT-SR basis sets and GTH pseudopotentials in Gaussian (09 or 16) package   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13450] Visualize electron density during formation of a water molecule   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13455] How to use the MOLOPT-SR basis sets and GTH pseudopotentials in Gaussian (09 or 16) package   Hua Tian
• [CP2K-user] [CP2K:13450] Visualize electron density during formation of a water molecule   Michael Hale
• [CP2K-user] [CP2K:12697] energy jump in SCCS   Tzu-Yao HSU
• [CP2K-user] [CP2K:13447] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?   Dev Rana
• [CP2K-user] Can we obtain excited-states forces in TDDFPT using CP2K?   Mohammad Shakiba
• [CP2K-user] [CP2K:13460] energy jump in SCCS   Krack Matthias (PSI)
• [CP2K-user] [CP2K:13461] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?   Krack Matthias (PSI)
• [CP2K-user] Question about vibrational analysis   Chn
• [CP2K-user] [CP2K:13462] Can we obtain excited-states forces in TDDFPT using CP2K?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:10523] Re: reference position bug during dipole moment calculation?   Sergiu C
• [CP2K-user] [CP2K:13462] Can we obtain excited-states forces in TDDFPT using CP2K?   Mohammad Shakiba
• [CP2K-user] What is the default unit of dipole for ions?   Shao-Chun Lee
• [CP2K-user] Calculation of PDOS   Ref
• [CP2K-user] [CP2K:13450] Visualize electron density during formation of a water molecule   Michael Hale
• [CP2K-user] [CP2K:13461] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?   Dev Rana
• [CP2K-user] Restart NVT   Lucas Lodeiro
• [CP2K-user] Has CP2K supported the analytical stress tensor for meta-GGA functionals?   Hua Tian
• [CP2K-user] [CP2K:13472] Restart NVT   Thomas Kühne
• [CP2K-user] [CP2K:13453] Abnormal breakdown during the AIMD calculation.   Thomas Kühne
• [CP2K-user] [CP2K:13465] Question about vibrational analysis   Thomas Kühne
• [CP2K-user] [CP2K:13471] Visualize electron density during formation of a water molecule   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13474] Restart NVT   Lucas Lodeiro
• [CP2K-user] [CP2K:13471] Visualize electron density during formation of a water molecule   Michael Hale
• [CP2K-user] [CP2K:13465] Question about vibrational analysis   Chn
• [CP2K-user] Install cp2k in Ubuntu.   Jiayu Sun SLE
• [CP2K-user] Bond sequences error   Mayank Dodia
• [CP2K-user] [CP2K:13451] Re: Displaying restart file   Hasan Al-Mahayni
• [CP2K-user] [CP2K:13453] Abnormal breakdown during the AIMD calculation.   Xiaokun Zhao
• [CP2K-user] Band gap estimation error   Hepsibahpriyadarshini C
• [CP2K-user] [CP2K:13451] Re: Displaying restart file   Fabian Ducry
• [CP2K-user] Install cp2k in Ubuntu.   Fabian Ducry
• [CP2K-user] Vibrational Analysis Restart   Pierre-André Cazade
• [CP2K-user] Classical Forcefield   Pierre-André Cazade
• [CP2K-user] [CP2K:13488] Re: Install cp2k in Ubuntu.   Jiayu Sun
• [CP2K-user] [CP2K:13490] Classical Forcefield   Thomas Kühne
• [CP2K-user] [CP2K:13490] Classical Forcefield   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13492] Classical Forcefield   Pierre Cazade
• [CP2K-user] [CP2K:13488] Re: Install cp2k in Ubuntu.   Anton S. Lytvynenko
• [CP2K-user] Problems with cp2k - 6.1 installation on Ubuntu.   Jiayu Sun SLE
• [CP2K-user] [CP2K:13488] Re: Install cp2k in Ubuntu.   Fabian Ducry
• [CP2K-user] [CP2K:13492] Classical Forcefield   Pierre-André Cazade
• [CP2K-user] [CP2K:13498] Classical Forcefield   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13460] energy jump in SCCS   Tzu-Yao HSU
• [CP2K-user] Toolchain build for cp2k trunk: elpa-2015.11.001 compilation fails   Jiayu Sun SLE
• [CP2K-user] installation of cp2k on linux mint machine   Jiayu Sun SLE
• [CP2K-user] [CP2K:13497] Re: Install cp2k in Ubuntu.   Anton S. Lytvynenko
• [CP2K-user] [CP2K:13497] Re: Install cp2k in Ubuntu.   Michael Banck
• [CP2K-user] [CP2K:13498] Classical Forcefield   Thomas Kühne
• [CP2K-user] [CP2K:13504] Classical Forcefield   Pierre Cazade
• [CP2K-user] XC_DERIV options   MD Simulation
• [CP2K-user] [CP2K:13372] Problem with geometry optimization using LS_SCF   Torstein Fjermestad
• [CP2K-user] Using TAMkin with CP2K - how is CP2K diagonalizing the Hessian matrix?   Torstein Fjermestad
• [CP2K-user] [CP2K:13497] Re: Install cp2k in Ubuntu.   Jiayu Sun SLE
• [CP2K-user] "Non-zero exit code detected." when compile cp2k 7.1   Jiayu Sun SLE
• [CP2K-user] [CP2K:13511] "Non-zero exit code detected." when compile cp2k 7.1   Anton S. Lytvynenko
• [CP2K-user] [CP2K:13511] "Non-zero exit code detected." when compile cp2k 7.1   Anton S. Lytvynenko
• [CP2K-user] Multipoles and core-shell model   Pierre-André Cazade
• [CP2K-user] Problems in calculating adsorption energy   Chn
• [CP2K-user] "Non-zero exit code detected." when compile cp2k 7.1   Jiayu Sun SLE
• [CP2K-user] [CP2K:13516] Re: "Non-zero exit code detected." when compile cp2k 7.1   Anton S. Lytvynenko
• [CP2K-user] "Non-zero exit code detected." when compile cp2k 7.1   Jiayu Sun SLE
• [CP2K-user] [CP2K:13518] Re: "Non-zero exit code detected." when compile cp2k 7.1   Антон Л.
• [CP2K-user] How to calculate XPS   MD Simulation
• [CP2K-user] [CP2K:13518] Re: "Non-zero exit code detected." when compile cp2k 7.1   Jiayu Sun
• [CP2K-user] Automatically neutralize a charged system in the SP calculation   Tong Zhu
• [CP2K-user] [CP2K:12268] Binding energy with charged unit cell   qi zhang
• [CP2K-user] [CP2K:13522] Automatically neutralize a charged system in the SP calculation   hut... at chem.uzh.ch
• [CP2K-user] Visualizing Vibrational Frequency Modes   Dev Rana
• [CP2K-user] G3X3 and VIRTUAL_SITES   Pierre-André Cazade
• [CP2K-user] [CP2K:13526] G3X3 and VIRTUAL_SITES   Azade Yazdan Yar
• [CP2K-user] [CP2K:13526] G3X3 and VIRTUAL_SITES   Pierre-André Cazade
• [CP2K-user] [CP2K:13528] G3X3 and VIRTUAL_SITES   Alin Marin Elena
• [CP2K-user] [CP2K:13528] G3X3 and VIRTUAL_SITES   Pierre-André Cazade
• [CP2K-user] Band gap estimation error   Fabian Ducry
• [CP2K-user] [CP2K:13528] G3X3 and VIRTUAL_SITES   Matt W
• [CP2K-user] [CP2K:13532] G3X3 and VIRTUAL_SITES   Pierre Cazade
• [CP2K-user] excluding selected interactions from DFT-D3   Fabian Ducry
• [CP2K-user] Geometry Optimization for Copper   yulei wang
• [CP2K-user] Geometry Optimization for Copper   Matt W
• [CP2K-user] SCF convergence using PBE+50%HFX on +ve dimer   Jan Elsner
• [CP2K-user] Geometry Optimization for Copper   yulei wang
• [CP2K-user] GPW vs GAPW methods   Lucas Lodeiro
• [CP2K-user] [CP2K:13534] excluding selected interactions from DFT-D3   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13538] GPW vs GAPW methods   hut... at chem.uzh.ch
• [CP2K-user] Geometry Optimization for Copper   Matt W
• [CP2K-user] [CP2K:13540] GPW vs GAPW methods   Lucas Lodeiro
• [CP2K-user] Single Molecule Molecular Dynamics   Lucas Lodeiro
• [CP2K-user] Single Molecule Molecular Dynamics   Lucas Lodeiro
• [CP2K-user] [CP2K:13523] Automatically neutralize a charged system in the SP calculation   Tong Zhu
• [CP2K-user] [CP2K:13543] Single Molecule Molecular Dynamics   Thomas Kühne
• [CP2K-user] Band Structure Sets with cp2k_bs2csv.py   Brian Day
• [CP2K-user] Calculation of Gibbs Free Energy and Equilibrium Constant from AIMD   Dev Rana
• [CP2K-user] Band Structure Sets with cp2k_bs2csv.py   Brian Day
• [CP2K-user] First NEB run   Hasan Al-Mahayni
• [CP2K-user] Vibrational Analysis Thermochemistry   Dev Rana
• [CP2K-user] [CP2K:13546] Single Molecule Molecular Dynamics   Lucas Lodeiro
• [CP2K-user] TDDFPT excitation analysis problem   Mohammad Shakiba
• [CP2K-user] IC-QMMM with single charge in front of a metal plane: open boundary corrections   Katharina Doblhoff-Dier
• [CP2K-user] [CP2K:13546] IC-QMMM with single charge in front of a metal plane: open boundary corrections   Dorothea Golze
• [CP2K-user] [CP2K:13546] IC-QMMM with single charge in front of a metal plane: open boundary corrections   Katharina Doblhoff-Dier
• [CP2K-user] GEO_OPT on single atom catalysts graphene structure   Hasan Al-Mahayni
• [CP2K-user] General Question About Thermochemistry   Dev Rana
• [CP2K-user] [CP2K:13546] IC-QMMM with single charge in front of a metal plane: open boundary corrections   Katharina Doblhoff-Dier
• [CP2K-user] [CP2K:13550] IC-QMMM with single charge in front of a metal plane: open boundary corrections   Dorothea Golze
• [CP2K-user] [CP2K:13550] IC-QMMM with single charge in front of a metal plane: open boundary corrections   Dorothea Golze
• [CP2K-user] ssmp and CPU loads   Alex
• [CP2K-user] Final step of compiling of CP2K-7.1.0   Sun Peng
• [CP2K-user] Final step of compiling of CP2K-7.1.0   Maxim Khomenko
• [CP2K-user] Hirshfeld charges, neutral system with no zero total Hirshfeld charge   Lucas Lodeiro
• [CP2K-user] [CP2K:12102] Re: Cell Optimization for Copper.   Travis
• [CP2K-user] [CP2K:12102] Re: Cell Optimization for Copper.   Travis
• [CP2K-user] CDFT   mejdeddine mokhtar
• [CP2K-user] CDFT Tutorial Zn- Zn+   mejdeddine mokhtar
• [CP2K-user] [CP2K:13553] ssmp and CPU loads   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:13555] Hirshfeld charges, neutral system with no zero total Hirshfeld charge   hut... at chem.uzh.ch
• [CP2K-user] Compute the charge transfer for Na - Cl using CDFT   mejdeddine mokhtar
• [CP2K-user] TDDFPT excitation analysis problem   Matt W
• [CP2K-user] [CP2K] Looking for colaboration   Yuvam Bhateja
• [CP2K-user] [CP2K:13555] Re: Final step of compiling of CP2K-7.1.0   Sun Peng
• [CP2K-user] Geo-opt for gas molecule (   Xin Wei
• [CP2K-user] Operation Interrupted   yulei wang
• [CP2K-user] [CP2K:13569] Geo-opt for gas molecule (   hut... at chem.uzh.ch
• [CP2K-user] About compiling "psmp" file   wabeck wabeck
• [CP2K-user] [CP2K:13569] Geo-opt for gas molecule (   Xin Wei
• [CP2K-user] Can't fix atoms in BAND calculation   Yike Huang
• [CP2K-user] SCF convergence using PBE+50%HFX on +ve dimer   Jan Elsner
• [CP2K-user] SCF convergence using PBE+50%HFX on +ve dimer   Travis

Last message date: Tue Jun 30 18:47:11 UTC 2020
Archived on: Thu Mar 3 11:47:45 UTC 2022

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