February 2020 Archives by thread

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Starting: Sat Feb 1 02:02:55 UTC 2020
Ending: Fri Feb 28 13:56:05 UTC 2020
Messages: 109

• [CP2K-user] Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Dr. Zhiyin Gan
• [CP2K-user] Benchmark results with specified iterations   vitesse lin
  • [CP2K-user] Benchmark results with specified iterations   Travis
• [CP2K-user] SCF_GUESS: using restart with atomic guess for additional atoms   Fabian Ducry
  • [CP2K-user] SCF_GUESS: using restart with atomic guess for additional atoms   Matt W
  • [CP2K-user] SCF_GUESS: using restart with atomic guess for additional atoms   Fabian Ducry
  • [CP2K-user] SCF_GUESS: using restart with atomic guess for additional atoms   Sergey Chulkov
    • [CP2K-user] SCF_GUESS: using restart with atomic guess for additional atoms   Fabian Ducry
• [CP2K-user] Keep obtain large negative pressure deviations when modelling slabs with fixed z-axes   Ivan Clayson
• [CP2K-user] Problems with basic thermochemistry in CP2K   Stephen Vicchio
• [CP2K-user] 3 box simulation possible?   Ramanish Singh
  • [CP2K-user] 3 box simulation possible?   Ramanish Singh
  • [CP2K-user] 3 box simulation possible?   pavan kumar behara
• [CP2K-user] Very strange behavior of CI-NEB calculations   Jacob Jensen
  • [CP2K-user] Very strange behavior of CI-NEB calculations   Travis
    • [CP2K-user] Very strange behavior of CI-NEB calculations   Jacob Jensen
• [CP2K-user] Unusual behavior of CI-NEB calculation   Jacob Jensen
• [CP2K-user] MD with 1706 atoms - input suggestions?   MD Simulation
• [CP2K-user] 64 water benchmark slow with multiple nodes   MD Simulation
  • [CP2K-user] [CP2K:12845] 64 water benchmark slow with multiple nodes   Krack Matthias (PSI)
• [CP2K-user] Unphysical behavior of water with SCAN XC + D3   Giuseppe Cassone
  • [CP2K-user] [CP2K:12846] Unphysical behavior of water with SCAN XC + D3   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12847] Unphysical behavior of water with SCAN XC + D3   Giuseppe Cassone
      • [CP2K-user] [CP2K:12847] Unphysical behavior of water with SCAN XC + D3   Frederick Stein
      • [CP2K-user] [CP2K:12850] Unphysical behavior of water with SCAN XC + D3   Giuseppe Cassone
      • [CP2K-user] [CP2K:12847] Unphysical behavior of water with SCAN XC + D3   Giuseppe Cassone
• [CP2K-user] Constant force on certain atoms   Fabian Ducry
• [CP2K-user] all electron potential in GTH format for Ruthenium   pavan kumar behara
• [CP2K-user] sign change of atomic virial between qs_dftb_coulomb.F and qs_dftb_matrices.F   W. Lai
• [CP2K-user] Local potential for potential alignment in charged systems   Udit
  • [CP2K-user] Local potential for potential alignment in charged systems   Travis
    • [CP2K-user] Local potential for potential alignment in charged systems   Matt W
      • [CP2K-user] Local potential for potential alignment in charged systems   ub
    • [CP2K-user] Local potential for potential alignment in charged systems   ub
• [CP2K-user] external electric field on slab system   Dr. Hongxia Hao PhD
  • [CP2K-user] external electric field on slab system   Matt W
• [CP2K-user] HBONDS with SIEPMANN potential   sblanck
• [CP2K-user] CP2K Cuda Build - CUDA linking errors.   Phillip Seeber
• [CP2K-user] Convergence with CUTOFF   coko312
  • [CP2K-user] [CP2K:12866] Re: Convergence with CUTOFF   Augustin Bussy
• [CP2K-user] Pdos of graphene   Ebad
  • [CP2K-user] [CP2K:12867] Pdos of graphene   Patrick Gono
    • [CP2K-user] [CP2K:12867] Pdos of graphene   Zubair Al Ebad
      • [CP2K-user] [CP2K:12867] Pdos of graphene   Zubair Al Ebad
      • [CP2K-user] [CP2K:12875] Pdos of graphene   Patrick Gono
• [CP2K-user] Citation for PNNL semiempirical   MD Simulation
  • [CP2K-user] [CP2K:12869] Citation for PNNL semiempirical   Thomas Kühne
    • [CP2K-user] [CP2K:12869] Citation for PNNL semiempirical   MD Simulation
• [CP2K-user] issues installing cp2k v.7.1 on a Beowulf cluster with CentOS 7.6   Katharina Doblhoff-Dier
  • [CP2K-user] issues installing cp2k v.7.1 on a Beowulf cluster with CentOS 7.6   Sergey Chulkov
    • [CP2K-user] issues installing cp2k v.7.1 on a Beowulf cluster with CentOS 7.6   Katharina Doblhoff-Dier
• [CP2K-user] [CP2K:12812] Re: Problem running CELL_OPT   Nimali Rathnayake
• [CP2K-user] A single point calculation fails in a vibrational analysis   Torstein Fjermestad
  • [CP2K-user] A single point calculation fails in a vibrational analysis   Torstein Fjermestad
    • [CP2K-user] A single point calculation fails in a vibrational analysis   Matt W
      • [CP2K-user] A single point calculation fails in a vibrational analysis   Stephen Vicchio
      • [CP2K-user] A single point calculation fails in a vibrational analysis   Torstein Fjermestad
      • [CP2K-user] A single point calculation fails in a vibrational analysis   Stephen Vicchio
      • [CP2K-user] A single point calculation fails in a vibrational analysis   Matt W
• [CP2K-user] PDOS/ENERGY_WINDOWS with DFTB   Fabian Ducry
• [CP2K-user] OT for Aluminum Oxide?   MD Simulation
  • [CP2K-user] [CP2K:12884] OT for Aluminum Oxide?   Nicholas Winner
  • [CP2K-user] OT for Aluminum Oxide?   Fabian Ducry
• [CP2K-user] How to determine number of ADDED_MOS?   MD Simulation
  • [CP2K-user] [CP2K:12891] How to determine number of ADDED_MOS?   Tiziano Müller
• [CP2K-user] How to use ANNEALING   MD Simulation
  • [CP2K-user] [CP2K:12893] How to use ANNEALING   Thomas Kühne
• [CP2K-user] CP2K confused by carbon coordinate?   Ben Rich
  • [CP2K-user] CP2K confused by carbon coordinate?   Travis
    • [CP2K-user] CP2K confused by carbon coordinate?   Ben Rich
• [CP2K-user] 7.1 don't work with mpi error   brhr
  • [CP2K-user] 7.1 don't work with mpi error   brhr
    • [CP2K-user] 7.1 don't work with mpi error   brhr
• [CP2K-user] Does CP2K allow semi-empirical method (DFTB) with implicit solvation models?   Ajay Muralidharan
  • [CP2K-user] [CP2K:12901] Does CP2K allow semi-empirical method (DFTB) with implicit solvation models?   hut... at chem.uzh.ch
• [CP2K-user] Output File Size Problem   Dev Rana
  • [CP2K-user] Output File Size Problem   Fabian Ducry
    • [CP2K-user] Output File Size Problem   Dev Rana
• [CP2K-user] [CP2K:7213] Re: drastic change in pressure on changing smoothing   Sergi Ruiz-Barragan
  • [CP2K-user] [CP2K:7213] Re: drastic change in pressure on changing smoothing   Travis
    • [CP2K-user] [CP2K:7213] Re: drastic change in pressure on changing smoothing   Sergi Ruiz-Barragan
      • [CP2K-user] [CP2K:7213] Re: drastic change in pressure on changing smoothing   Travis
      • [CP2K-user] [CP2K:7213] Re: drastic change in pressure on changing smoothing   Sergi Ruiz-Barragan
• [CP2K-user] [CP2K:12903] Output file size issue   Patrick Gono
• [CP2K-user] dft_plu_U Lowdin for geo_opt   pavan kumar behara
  • [CP2K-user] [CP2K:12906] dft_plu_U Lowdin for geo_opt   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12906] dft_plu_U Lowdin for geo_opt   pavan kumar behara
• [CP2K-user] What are the ways to add a charge to a system?   Dev Rana
  • [CP2K-user] [CP2K:12909] What are the ways to add a charge to a system?   Patrick Gono
    • [CP2K-user] [CP2K:12909] What are the ways to add a charge to a system?   Dev Rana
• [CP2K-user] Executables will not run even from ./exe/ folder   Mohamed Ahmed
  • [CP2K-user] [CP2K:12917] Executables will not run even from ./exe/ folder   Tiziano Müller
  • [CP2K-user] Executables will not run even from ./exe/ folder   Mohamed Ahmed
• [CP2K-user] Installation in Rocks Cluster   Jeson
• [CP2K-user] Issues with tight binding methods   Pierre-André Cazade
  • [CP2K-user] Issues with tight binding methods   Maxime Van den Bossche
    • [CP2K-user] Issues with tight binding methods   Pierre-André Cazade
      • [CP2K-user] Issues with tight binding methods   Maxime Van den Bossche
      • [CP2K-user] [CP2K:12933] Re: Issues with tight binding methods   Pierre Cazade
• [CP2K-user] L1SD for wannier localization   Soumya Ghosh
• [CP2K-user] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.   Nat
  • [CP2K-user] [CP2K:12928] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12928] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.   Nat
      • [CP2K-user] [CP2K:12930] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.   Krack Matthias (PSI)
  • [CP2K-user] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.   Nat
• [CP2K-user] CP2K workshop   Matt W
• [CP2K-user] Periodic efield and stress tensor   Pierre-André Cazade
  • [CP2K-user] [CP2K:12936] Periodic efield and stress tensor   hut... at chem.uzh.ch
• [CP2K-user] compile CP2K 7.1 and libint 2.6, executable file can not run   Phuong Nguyen

Last message date: Fri Feb 28 13:56:05 UTC 2020
Archived on: Thu Mar 3 11:47:44 UTC 2022

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