January 2020 Archives by thread

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Starting: Wed Jan 1 05:02:45 UTC 2020
Ending: Fri Jan 31 18:34:26 UTC 2020
Messages: 137

• [CP2K-user] Vxc for SIC   Xiaoming Wang
  • [CP2K-user] [CP2K:12698] Re: Vxc for SIC   Thomas Kühne
    • [CP2K-user] [CP2K:12698] Re: Vxc for SIC   Xiaoming Wang
      • [CP2K-user] [CP2K:12698] Re: Vxc for SIC   Xiaoming Wang
• [CP2K-user] Error while compiling cp2k v7.1   Mohamed Ahmed
  • [CP2K-user] Error while compiling cp2k v7.1   Ole Schütt
    • [CP2K-user] Error while compiling cp2k v7.1   Mohamed Ahmed
• [CP2K-user] optimize RI basis   Katarina S.
  • [CP2K-user] [CP2K:12701] optimize RI basis   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12701] optimize RI basis   Katarina S.
• [CP2K-user] ML = monolayer?   MD Simulation
  • [CP2K-user] ML = monolayer?   Travis
    • [CP2K-user] ML = monolayer?   MD Simulation
      • [CP2K-user] [CP2K:12708] Re: ML = monolayer?   Ari Paavo Seitsonen
      • [CP2K-user] [CP2K:12708] Re: ML = monolayer?   MD Simulation
• [CP2K-user] how to run brokn spin symmetry calculation with OT   Tamas K. Stenczel
• [CP2K-user] electrostatic potential and PDOS plot   Phil G.
• [CP2K-user] Calculate Ar-MoS2 potential energy   toto Qian
  • [CP2K-user] Calculate Ar-MoS2 potential energy   toto Qian
  • [CP2K-user] [CP2K:12707] Calculate Ar-MoS2 potential energy   Thomas Kühne
    • [CP2K-user] [CP2K:12707] Calculate Ar-MoS2 potential energy   toto Qian
• [CP2K-user] Weird Mulliken charge using 6-31++G** basis set compare to 6-31G* basis set in Ab initio MD calculation   farzaneh sarrami
  • [CP2K-user] [CP2K:12710] Weird Mulliken charge using 6-31++G** basis set compare to 6-31G* basis set in Ab initio MD calculation   hut... at chem.uzh.ch
• [CP2K-user] About new benchmark tests in v7.1 release   Ole Schütt
• [CP2K-user] [CP2K:12669] Explicit KPOINTS when using HSE06 HF (VASP)   hut... at chem.uzh.ch
• [CP2K-user] Thermostat individual molecules   MD Simulation
  • [CP2K-user] [CP2K:12719] Thermostat individual molecules   Thomas Kühne
    • [CP2K-user] [CP2K:12719] Thermostat individual molecules   MD Simulation
      • [CP2K-user] [CP2K:12725] Thermostat individual molecules   Thomas Kühne
• [CP2K-user] ask for help : compile CP2K with CUDA 9.0 using lcoal_cuda file   lizzy bai
• [CP2K-user] job auto-termination without any error signal   lizzy bai
  • [CP2K-user] [CP2K:12722] job auto-termination without any error signal   Thomas Kühne
    • [CP2K-user] [CP2K:12722] job auto-termination without any error signal   lizzy bai
    • [CP2K-user] [CP2K:12722] job auto-termination without any error signal   lizzy bai
      • [CP2K-user] [CP2K:12722] job auto-termination without any error signal   Travis
      • [CP2K-user] [CP2K:12722] job auto-termination without any error signal   lizzy bai
      • [CP2K-user] [CP2K:12722] job auto-termination without any error signal   Travis
      • [CP2K-user] [CP2K:12738] job auto-termination without any error signal   lizzy bai
• [CP2K-user] There are three &COORD sections in MD restart file, what is the exact meaning about the 3 &COORD information. PLs help   Dr. Zhiyin Gan
• [CP2K-user] GEOMETRY OPTIMIZATION   e khodayar
• [CP2K-user] NPT volume error when using beryllium in molten salts   Austin clark
  • [CP2K-user] NPT volume error when using beryllium in molten salts   Travis
• [CP2K-user] How to write Effective core potentials from BSE website to CP2K potential file?   toto Qian
• [CP2K-user] Omega parameter in range-separated functionals   ZC Wong
  • [CP2K-user] Omega parameter in range-separated functionals   Frederick Stein
    • [CP2K-user] Omega parameter in range-separated functionals   ZC Wong
• [CP2K-user] [CP2K:12697] energy jump in SCCS   Krack Matthias (PSI)
• [CP2K-user] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization   Torstein Fjermestad
  • [CP2K-user] [CP2K:12742] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization   Krack Matthias (PSI)
  • [CP2K-user] [CP2K:12742] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization   Tiziano Müller
  • [CP2K-user] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization   Torstein Fjermestad
    • [CP2K-user] [CP2K:12757] Re: subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12757] Re: subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization   Krack Matthias (PSI)
  • [CP2K-user] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization   Torstein Fjermestad
• [CP2K-user] Gibbs Free Energy for Transition State   Brandon Meza González
  • [CP2K-user] Gibbs Free Energy for Transition State   Travis
    • [CP2K-user] Gibbs Free Energy for Transition State   Brandon Meza González
    • [CP2K-user] Gibbs Free Energy for Transition State   Brandon Meza González
• [CP2K-user] toolchain fails to compile elpa by gfortran openmpi mkl   Dr. Hongxia Hao PhD
• [CP2K-user] ELPA compilation for CP2K   Dr. Hongxia Hao PhD
• [CP2K-user] installation of CP2K with support of CUDA   Jeronimo Abello
  • [CP2K-user] [CP2K:12747] Re: installation of CP2K with support of CUDA   lizzy bai
• [CP2K-user] CP2K Parallelisation with psmp exe.file   lizzy bai
• [CP2K-user] Errors when modifying restart file to simulaiton the deposition process   Dr. Zhiyin Gan
• [CP2K-user] Geometry Optimization criteria   Julie Borah
• [CP2K-user] International Winter School on Electronic Structure Calculations, Paderborn, Febr, 10-14   Robert Schade
• [CP2K-user] "No rule to make target 'N', stop"   Ebad
  • [CP2K-user] [CP2K:12756] "No rule to make target 'N', stop"   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12757] "No rule to make target 'N', stop"   Zubair Al Ebad
      • [CP2K-user] [CP2K:12763] "No rule to make target 'N', stop"   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:12764] "No rule to make target 'N', stop"   Zubair Al Ebad
      • [CP2K-user] [CP2K:12764] "No rule to make target 'N', stop"   Zubair Al Ebad
      • [CP2K-user] [CP2K:12766] "No rule to make target 'N', stop"   Krack Matthias (PSI)
• [CP2K-user] Help with compiling release 7.1   Natalie Holzwarth
  • [CP2K-user] Help with compiling release 7.1   Travis
• [CP2K-user] Reevaluating energy in geometry optimization   e khodayar
  • [CP2K-user] [CP2K:12769] Reevaluating energy in geometry optimization   Patrick Gono
    • [CP2K-user] [CP2K:12769] Reevaluating energy in geometry optimization   e khodayar
• [CP2K-user] Is there a way to add an electrical current to the simulation?   Dev Rana
• [CP2K-user] Ehrenfest MD together with UKS and HFX (using ADMM) does not work   Vladimir Rybkin
• [CP2K-user] [CP2K:12623] SCF Methods   Hepsibahpriyadarshini C
• [CP2K-user] Unable to reproduce results of geometry optimisation (PM3) calculations   Julien Sindt
• [CP2K-user] DFT ALMO-AIMD   Phillip Seeber
• [CP2K-user] Negative frequencies in vibrational analysis   sumit agrawal
  • [CP2K-user] [CP2K:12777] Negative frequencies in vibrational analysis   Lucas Lodeiro
    • [CP2K-user] [CP2K:12777] Negative frequencies in vibrational analysis   sumit agrawal
      • [CP2K-user] [CP2K:12784] Negative frequencies in vibrational analysis   Lucas Lodeiro
      • [CP2K-user] [CP2K:12777] Negative frequencies in vibrational analysis   Travis
• [CP2K-user] tensile loading simulation with cp2k, how to apply a strain rate in one dimention of cell?   Scenery
• [CP2K-user] Printing MO_CUBE during Ehrenfest Molecular Dynamics (EMD)   Kamal Chinnathambi
• [CP2K-user] Printing MO_CUBE during Ehrenfest Molecular Dynamics (EMD   Kamal Chinnathambi
• [CP2K-user] Problem running CELL_OPT   Nimali Rathnayake
  • [CP2K-user] Problem running CELL_OPT   Nimali Rathnayake
    • [CP2K-user] Problem running CELL_OPT   Travis
• [CP2K-user] 120680 atom system - CPASSERT failed   Pierre-André Cazade
  • [CP2K-user] [CP2K:12785] 120680 atom system - CPASSERT failed   Tiziano Müller
    • [CP2K-user] [CP2K:12785] 120680 atom system - CPASSERT failed   Pierre Cazade
      • [CP2K-user] [CP2K:12785] 120680 atom system - CPASSERT failed   Matt W
• [CP2K-user] Build dependencies using toolchain in a cluster   Carlos Bornes
• [CP2K-user] LR, Self consistent optimization of the response wavefunctions failed   林敏
• [CP2K-user] Band alignment calculations   Elham M.Goliaei
  • [CP2K-user] [CP2K:12792] Band alignment calculations   Patrick Gono
    • [CP2K-user] [CP2K:12798] Band alignment calculations   Elham M.Goliaei
      • [CP2K-user] [CP2K:12802] Band alignment calculations   Patrick Gono
      • [CP2K-user] [CP2K:12804] Band alignment calculations   Elham M.Goliaei
      • [CP2K-user] [CP2K:12807] Band alignment calculations   Patrick Gono
      • [CP2K-user] [CP2K:12813] Band alignment calculations   Elham M.Goliaei
• [CP2K-user] Simulation of Molten salts in CP2K   Indira
• [CP2K-user] Problem with compilation at cluster   Carlos Bornes
  • [CP2K-user] [CP2K:12793] Problem with compilation at cluster   Tiziano Müller
• [CP2K-user] how to improve energy convergence parameters for water molecule in gapw   pavan kumar behara
  • [CP2K-user] [CP2K:12793] how to improve energy convergence parameters for water molecule in gapw   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12801] how to improve energy convergence parameters for water molecule in gapw   pavan kumar behara
• [CP2K-user] [CP2K:12796] 120680 atom system - CPASSERT failed   Pierre Cazade
  • [CP2K-user] [CP2K:12796] 120680 atom system - CPASSERT failed   hut... at chem.uzh.ch
• [CP2K-user] EAM_parameter_files   Barbara Farkaš
• [CP2K-user] Compiling error of SIRIUS-6.4.4   vitesse lin
  • [CP2K-user] [CP2K:12801] Compiling error of SIRIUS-6.4.4   Tiziano Müller
• [CP2K-user] Geometry Optimization not converging.   Hepsibahpriyadarshini C
• [CP2K-user] INCORRECT TORSION ENERGY WHEN USING AMBER PARAMETERS   Ajay Muralidharan
  • [CP2K-user] INCORRECT TORSION ENERGY WHEN USING AMBER PARAMETERS   Ajay Muralidharan
• [CP2K-user] [CP2K:4391] amber torsion energy   Ajay Muralidharan
• [CP2K-user] System Requirements   Julie Borah
• [CP2K-user] SCAN convergence problems for charged systems   Chris Ahart
  • [CP2K-user] [CP2K:12815] SCAN convergence problems for charged systems   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12815] SCAN convergence problems for charged systems   Chris Ahart
      • [CP2K-user] [CP2K:12815] SCAN convergence problems for charged systems   Travis
• [CP2K-user] compile CP2K 7.1 and libint 2.6, executable file can not run   yumin yang
  • [CP2K-user] compile CP2K 7.1 and libint 2.6, executable file can not run   Stanislav Šimko
    • [CP2K-user] compile CP2K 7.1 and libint 2.6, executable file can not run   yumin yang
• [CP2K-user] Convergence with CUTOFF   coko312
  • [CP2K-user] Convergence with CUTOFF   Travis
    • [CP2K-user] Convergence with CUTOFF   Augustin Bussy
• [CP2K-user] molecular orbital in Ehrenfest dynamics / real time propagation   Kamal Chinnathambi
• [CP2K-user] CI-NEB calculation: how to control the spin of every replica?   Stefano Ferrero
• [CP2K-user] (Baro-)Thermo-statting and vib. spectra   mpol
• [CP2K-user] CP2K Not linked to Libint despite link flags   Nicholas Winner

Last message date: Fri Jan 31 18:34:26 UTC 2020
Archived on: Thu Mar 3 11:47:44 UTC 2022

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