November 2019 Archives by thread

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Starting: Sun Nov 3 03:08:15 UTC 2019
Ending: Sat Nov 30 14:47:39 UTC 2019
Messages: 137

• [CP2K-user] [CP2K:12445] How to apply homogeneous finite electric field via the modern theory of polarizability   Ke Zhou
  • [CP2K-user] [CP2K:12449] How to apply homogeneous finite electric field via the modern theory of polarizability   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12450] How to apply homogeneous finite electric field via the modern theory of polarizability   Ke Zhou
      • [CP2K-user] [CP2K:12450] How to apply homogeneous finite electric field via the modern theory of polarizability   Jinggang Lan
      • [CP2K-user] [CP2K:12475] How to apply homogeneous finite electric field via the modern theory of polarizability   Ke Zhou
• [CP2K-user] [CP2K:12442] Mixed Hamiltonian Simulation   Patrick Gono
• [CP2K-user] [CP2K:12448] Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL   hut... at chem.uzh.ch
  • [CP2K-user] [CP2K:12451] Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL   Nick Dunn PhD
• [CP2K-user] No PBC examples   MD Simulation
  • [CP2K-user] No PBC examples   Yingchun Zhang
  • [CP2K-user] No PBC examples   Travis
    • [CP2K-user] [CP2K:12462] Re: No PBC examples   shabnam borji
• [CP2K-user] CP2K performance in parallel run   SS
  • [CP2K-user] [CP2K:12455] cp2k performance   Patrick Gono
  • [CP2K-user] CP2K performance in parallel run   Yingchun Zhang
• [CP2K-user] Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   Yang Liu
  • [CP2K-user] Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   Travis
    • [CP2K-user] Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   Yang Liu
      • [CP2K-user] Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   Travis
    • [CP2K-user] Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   Yang Liu
  • [CP2K-user] Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   Yingchun Zhang
    • [CP2K-user] Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   Yang Liu
      • [CP2K-user] [CP2K:12468] Re: Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   zhangyin... at 126.com
      • [CP2K-user] [CP2K:12468] Re: Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   Yang Liu
• [CP2K-user] unwrapped ions during CELL_OPT   Yingchun Zhang
  • [CP2K-user] [CP2K:12460] Re: unwrapped ions during CELL_OPT   Patrick Gono
• [CP2K-user] Cholesky decompose failed for dftb with constraints   Alejandro Ramos
  • [CP2K-user] [CP2K:12464] Cholesky decompose failed for dftb with constraints   Thomas Kühne
• [CP2K-user] CP2K + Plumed2   Yingchun Zhang
  • [CP2K-user] CP2K + Plumed2   Luca
• [CP2K-user] space group   Pierre-André Cazade
  • [CP2K-user] [CP2K:12477] space group   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12477] space group   Pierre-André Cazade
      • [CP2K-user] [CP2K:12504] space group   hut... at chem.uzh.ch
      • [CP2K-user] [CP2K:12516] space group   Krack Matthias (PSI)
• [CP2K-user] NPT simulation   Omar Abou El Kheir
• [CP2K-user] Large amount of warnings in linear response calculation   Siebe Vanlommel
• [CP2K-user] Energy changes abnormally in OT method during the GEO_OPT   Xiaokun
  • [CP2K-user] [CP2K:12481] Energy changes abnormally in OT method during the GEO_OPT   Patrick Gono
    • [CP2K-user] [CP2K:12481] Energy changes abnormally in OT method during the GEO_OPT   Xiaokun
  • [CP2K-user] Energy changes abnormally in OT method during the GEO_OPT   Travis
    • [CP2K-user] Energy changes abnormally in OT method during the GEO_OPT   Xiaokun
    • [CP2K-user] Energy changes abnormally in OT method during the GEO_OPT   Xiaokun
      • [CP2K-user] Energy changes abnormally in OT method during the GEO_OPT   Travis
• [CP2K-user] Could I know which atoms are fixed during the MD from outfile?   jt Yang
  • [CP2K-user] Could I know which atoms are fixed during the MD from outfile?   jt Yang
• [CP2K-user] Regression test: how to check test result of wat_mode_sel_range.inp when np=1 or 2   vitesse lin
• [CP2K-user] self-consistent continuum solvation (SCCS) model   shabnam borji
• [CP2K-user] regtest cannot find libint, libxc, fftw3   Jerry Tanoury
  • [CP2K-user] [CP2K:12490] regtest cannot find libint, libxc, fftw3   Tiziano Müller
    • [CP2K-user] [CP2K:12490] regtest cannot find libint, libxc, fftw3   Jerry Tanoury
      • [CP2K-user] [CP2K:12490] regtest cannot find libint, libxc, fftw3   Jerry Tanoury
• [CP2K-user] Problem in calculating liquid static dielectric constant/relative permittivity   Nt
• [CP2K-user] Dielectric constant calculation in CP2K   Nt
  • [CP2K-user] Dielectric constant calculation in CP2K   Vladimir Rybkin
    • [CP2K-user] [CP2K:12514] Re: Dielectric constant calculation in CP2K   Ant Stone
      • [CP2K-user] [CP2K:12514] Re: Dielectric constant calculation in CP2K   Vladimir Rybkin
      • [CP2K-user] [CP2K:12519] Re: Dielectric constant calculation in CP2K   Ant Stone
      • [CP2K-user] [CP2K:12519] Re: Dielectric constant calculation in CP2K   Vladimir Rybkin
• [CP2K-user] Questions About EXTERNAL_POTENTIAL   Ke Zhou
  • [CP2K-user] [CP2K:12497] Questions About EXTERNAL_POTENTIAL   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12497] Questions About EXTERNAL_POTENTIAL   Tianshu Jiang
      • [CP2K-user] [CP2K:12510] Questions About EXTERNAL_POTENTIAL   hut... at chem.uzh.ch
• [CP2K-user] Spin Orbit Coupling & CP2K 5.1   Jiajia Yang
  • [CP2K-user] [CP2K:12498] Spin Orbit Coupling & CP2K 5.1   hut... at chem.uzh.ch
• [CP2K-user] SCF problem on single atom adsorption   Stefano Ferrero
  • [CP2K-user] [CP2K:12499] SCF problem on single atom adsorption   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12499] SCF problem on single atom adsorption   Stefano Ferrero
• [CP2K-user] M vector for dielectric constant calculation in CP2K   Nt
• [CP2K-user] CP2K tutorial for biochemical systems   Tianshu Jiang
• [CP2K-user] QM/MM high temperature   Tianshu Jiang
• [CP2K-user] Where can I get the history of dashboard report?   vitesse lin
  • [CP2K-user] [CP2K:12508] Where can I get the history of dashboard report?   Ole Schütt
• [CP2K-user] Problems When Running CP2K Tutorial   Tianshu Jiang
  • [CP2K-user] [CP2K:12509] Problems When Running CP2K Tutorial   hut... at chem.uzh.ch
• [CP2K-user] CPASSERT failed   Bakary N'tji Diallo
• [CP2K-user] Classical geometry optimation: infinite loop   Bas van Beek
• [CP2K-user] DFT+U calculation with KPOINTS   Jiapeng Liu
  • [CP2K-user] DFT+U calculation with KPOINTS   Jiapeng Liu
  • [CP2K-user] [CP2K:12523] DFT+U calculation with KPOINTS   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12523] DFT+U calculation with KPOINTS   Jiapeng Liu
      • [CP2K-user] [CP2K:12523] DFT+U calculation with KPOINTS   Jiapeng Liu
• [CP2K-user] RPBE functional in CP2K   Wan-Lu Li
  • [CP2K-user] [CP2K:12527] RPBE functional in CP2K   Thomas Kühne
• [CP2K-user] Unable to converge for perovskite calculation   Jiapeng Liu
  • [CP2K-user] [CP2K:12529] Unable to converge for perovskite calculation   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12529] Unable to converge for perovskite calculation   Jiapeng Liu
      • [CP2K-user] [CP2K:12534] Unable to converge for perovskite calculation   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:12534] Unable to converge for perovskite calculation   Jiapeng Liu
      • [CP2K-user] [CP2K:12536] Unable to converge for perovskite calculation   Krack Matthias (PSI)
• [CP2K-user] ssmp failed regtests   Chi Cheng
  • [CP2K-user] [CP2K:12532] ssmp failed regtests   hut... at chem.uzh.ch
• [CP2K-user] Something about Biochemical Tutorial   Tianshu Jiang
• [CP2K-user] merging cube filed for the aimd simulation   Raitis
• [CP2K-user] Gibbs Free Energy for Transition State   Brandon Meza González
• [CP2K-user] ADDED_MOS error for Pd(111) slab: not enough MOs   Jerry Tanoury
  • [CP2K-user] [CP2K:12541] ADDED_MOS error for Pd(111) slab: not enough MOs   Jerry Tanoury
• [CP2K-user] M06-2X DFT functional   alejandro martinez
  • [CP2K-user] M06-2X DFT functional   Frederick Stein
    • [CP2K-user] [CP2K:12544] Re: M06-2X DFT functional   alejandro martinez
      • [CP2K-user] [CP2K:12544] Re: M06-2X DFT functional   Travis
      • [CP2K-user] [CP2K:12548] Re: M06-2X DFT functional   Mohammad Alaraby
      • [CP2K-user] [CP2K:12548] Re: M06-2X DFT functional   Frederick Stein
      • [CP2K-user] [CP2K:12550] Re: M06-2X DFT functional   Mohammad Alaraby
      • [CP2K-user] [CP2K:12550] Re: M06-2X DFT functional   Mohammad Alaraby
      • [CP2K-user] [CP2K:12550] Re: M06-2X DFT functional   Frederick Stein
      • [CP2K-user] [CP2K:12550] Re: M06-2X DFT functional   Mark Forster
      • [CP2K-user] [CP2K:12548] Re: M06-2X DFT functional   alejandro martinez
• [CP2K-user] NEL values   Elham M.Goliaei
  • [CP2K-user] [CP2K:12546] NEL values   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12546] NEL values   alejandro martinez
    • [CP2K-user] [CP2K:12546] NEL values   Jiapeng Liu
      • [CP2K-user] [CP2K:12564] NEL values   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12554] NEL values   Elham M.Goliaei
• [CP2K-user] nel   alejandro martinez
  • [CP2K-user] [CP2K:12558] nel   Mohammad Alaraby
    • [CP2K-user] [CP2K:12558] nel   Mohammad Alaraby
      • [CP2K-user] [CP2K:12559] nel   alejandro martinez
• [CP2K-user] unknown subsection KIND of section KIND   alejandro martinez
  • [CP2K-user] unknown subsection KIND of section KIND   Travis
    • [CP2K-user] [CP2K:12563] Re: unknown subsection KIND of section KIND   alejandro martinez
      • [CP2K-user] [CP2K:12563] Re: unknown subsection KIND of section KIND   Travis
      • [CP2K-user] [CP2K:12575] Re: unknown subsection KIND of section KIND   alejandro martinez
      • [CP2K-user] [CP2K:12575] Re: unknown subsection KIND of section KIND   alejandro martinez
      • [CP2K-user] [CP2K:12575] Re: unknown subsection KIND of section KIND   Travis
      • [CP2K-user] [CP2K:12578] Re: unknown subsection KIND of section KIND   alejandro martinez
• [CP2K-user] Problems with RPBE   Wan-Lu Li
  • [CP2K-user] [CP2K:12564] Problems with RPBE   Thomas Kühne
  • [CP2K-user] [CP2K:12564] Problems with RPBE   Thomas Kühne
    • [CP2K-user] [CP2K:12570] Problems with RPBE   Wan-Lu Li
• [CP2K-user] BS setting for spin polarized calculation   Jiapeng Liu
  • [CP2K-user] [CP2K:12567] BS setting for spin polarized calculation   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12567] BS setting for spin polarized calculation   Jiapeng Liu
• [CP2K-user] Some question about QM box setting in QMMM calculation   Tianshu Jiang
• [CP2K-user] What are the differences between running GEO_OPT and CELL_OPT?   Konstantin Tamoev
• [CP2K-user] FES (graph) program   Tianshu Jiang
• [CP2K-user] Problem when calculate slab model, the memory usage is increased and finally it stops   Бранислав Миловановић

Last message date: Sat Nov 30 14:47:39 UTC 2019
Archived on: Thu Mar 3 11:47:44 UTC 2022

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