December 2022 Archives by thread

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Starting: Thu Dec 1 05:43:02 UTC 2022
Ending: Sat Dec 31 23:37:26 UTC 2022
Messages: 150

• [CP2K-user] [CP2K:18125] Minimum supercell size for periodic calculations   Xavier Bidault
  • [CP2K-user] [CP2K:18127] Minimum supercell size for periodic calculations   Eric Patterson
• [CP2K-user] [CP2K:18126] need help in TDDFPT   Jürg Hutter
  • [CP2K-user] [CP2K:18134] need help in TDDFPT   zijian zhou
• [CP2K-user] [CP2K:18129] Re: Segmentation fault with Hirshfeld CDFT   Leili Rassouli
  • [CP2K-user] [CP2K:18135] Re: Segmentation fault with Hirshfeld CDFT   uca... at ucl.ac.uk
    • [CP2K-user] [CP2K:18136] Re: Segmentation fault with Hirshfeld CDFT   Leili Rassouli
      • [CP2K-user] [CP2K:18137] Re: Segmentation fault with Hirshfeld CDFT   Leili Rassouli
• [CP2K-user] [CP2K:18130] Non-physical pressure behavior for non-local vdW functionals   Luke Gibson
  • [CP2K-user] [CP2K:18203] Non-physical pressure behavior for non-local vdW functionals   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:18131] metadynamics: colvars and hills prints   Victor Volkov
  • [CP2K-user] [CP2K:18145] Re: metadynamics: colvars and hills prints   Oliver
    • [CP2K-user] [CP2K:18149] Re: metadynamics: colvars and hills prints   Victor Volkov
    • [CP2K-user] [CP2K:18185] Re: metadynamics: colvars and hills prints   Victor Volkov
• [CP2K-user] [CP2K:18132] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Matt Watkins
• [CP2K-user] [CP2K:18132] GEOMETRY wrong or EMAX_SPLINE too small!   Anton Lytvynenko
• [CP2K-user] [CP2K:18138] Minimal ADMM basis set for solvent   bmk
• [CP2K-user] [CP2K:18138] Re: Problems optimising a heme (Fe2+) group   Sara Llap
• [CP2K-user] [CP2K:18140] Re: Temperature drift in polaron study   Vinayak Vinayak
  • [CP2K-user] [CP2K:18140] Re: Temperature drift in polaron study   Vinayak Vinayak
    • [CP2K-user] [CP2K:18151] Re: Temperature drift in polaron study   Marcella Iannuzzi
• [CP2K-user] [CP2K:18141] Buckingham potential in CP2K   elephant gogogo!
  • [CP2K-user] [CP2K:18147] Re: Buckingham potential in CP2K   Matt Watkins
• [CP2K-user] [CP2K:18142] Metadynamics: Periodic boundary conditions   Aditya Goyal
  • [CP2K-user] [CP2K:18148] Re: Metadynamics: Periodic boundary conditions   Marcella Iannuzzi
• [CP2K-user] [CP2K:18143] NEB calculation for crystal   nat zip
• [CP2K-user] [CP2K:18144] box become larger when doing MD simulation in NVT ensemble   Moon Moon
  • [CP2K-user] [CP2K:18149] Re: box become larger when doing MD simulation in NVT ensemble   Marcella Iannuzzi
    • [CP2K-user] [CP2K:18154] Re: box become larger when doing MD simulation in NVT ensemble   Moon Moon
      • [CP2K-user] [CP2K:18158] box become larger when doing MD simulation in NVT ensemble   Thomas Kühne
• [CP2K-user] [CP2K:18146] Bad condition number R_COND = 2.469E-18   Sandeep Das
• [CP2K-user] [CP2K:18152] QM/MM with core-shell   Vaishali Thakkur
• [CP2K-user] [CP2K:18153] how to set MULTIPLICITY keyword   Moon Moon
  • [CP2K-user] [CP2K:18157] how to set MULTIPLICITY keyword   Thomas Kühne
• [CP2K-user] [CP2K:18154] potential setting   elephant gogogo!
  • [CP2K-user] {Spam?} [CP2K:18156] potential setting   Krack Matthias (PSI)
    • [CP2K-user] {Spam?} [CP2K:18160] potential setting   elephant gogogo!
• [CP2K-user] [CP2K:18155] MP2 calculation in CP2K   Niharendu Choudhury
  • [CP2K-user] [CP2K:18156] Re: MP2 calculation in CP2K   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:18161] cell optimization   elephant gogogo!
• [CP2K-user] [CP2K:18162] Question about testing the cutoff   Dragoon
  • [CP2K-user] [CP2K:18162] Question about testing the cutoff   Lucas Lodeiro
    • [CP2K-user] [CP2K:18163] Question about testing the cutoff   Dragoon
    • [CP2K-user] [CP2K:18163] Question about testing the cutoff   Dragoon
• [CP2K-user] [CP2K:18164] Re: CP2K tutorial for biochemical systems   Bowen
• [CP2K-user] [CP2K:18165] starting a AI MD simulation from minimised structure   jing liang
• [CP2K-user] [CP2K:18166] williams potential   elephant gogogo!
  • [CP2K-user] [CP2K:18167] williams potential   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:18169] williams potential   elephant gogogo!
      • [CP2K-user] [CP2K:18170] williams potential   Krack Matthias
      • [CP2K-user] [CP2K:18174] williams potential   elephant gogogo!
• [CP2K-user] [CP2K:18167] SELECTED_STATES_ON_ATOM_LIST in nmr calculation   Ronald Cohen
• [CP2K-user] [CP2K:18170] CELL_OPT   alberto
  • [CP2K-user] [CP2K:18172] Re: CELL_OPT   Marcella Iannuzzi
    • [CP2K-user] [CP2K:18195] Re: CELL_OPT   alberto
    • [CP2K-user] [CP2K:18218] Re: CELL_OPT   alberto
• [CP2K-user] [CP2K:18172] GEO_OPT too long   Ednilsom Orestes
  • [CP2K-user] [CP2K:18175] GEO_OPT too long   Augustin Bussy
• [CP2K-user] [CP2K:18175] CP2K BUCKMORSE   elephant gogogo!
  • [CP2K-user] [CP2K:18176] CP2K BUCKMORSE   Krack Matthias
    • [CP2K-user] [CP2K:18177] CP2K BUCKMORSE   elephant gogogo!
      • [CP2K-user] [CP2K:18178] CP2K BUCKMORSE   Krack Matthias
      • [CP2K-user] [CP2K:18180] CP2K BUCKMORSE   elephant gogogo!
      • [CP2K-user] [CP2K:18181] CP2K BUCKMORSE   Krack Matthias
      • [CP2K-user] [CP2K:18183] CP2K BUCKMORSE   elephant gogogo!
      • [CP2K-user] [CP2K:18197] CP2K BUCKMORSE   Krack Matthias
      • [CP2K-user] [CP2K:18200] CP2K BUCKMORSE   elephant gogogo!
      • [CP2K-user] [CP2K:18200] CP2K BUCKMORSE   Krack Matthias
      • [CP2K-user] [CP2K:18202] CP2K BUCKMORSE   elephant gogogo!
      • [CP2K-user] [CP2K:18206] CP2K BUCKMORSE   Krack Matthias
      • [CP2K-user] [CP2K:18209] CP2K BUCKMORSE   elephant gogogo!
      • [CP2K-user] [CP2K:18209] CP2K BUCKMORSE   Krack Matthias
      • [CP2K-user] [CP2K:18211] CP2K BUCKMORSE   elephant gogogo!
• [CP2K-user] [CP2K:18181] The Choice of XC Functional in the Simulation of Organic Radical Decomposition   廉永健
• [CP2K-user] [CP2K:18184] POISSON WAVELET: Density non-zero on the edges & CPASSERT failed   Paolo Sebastiano Floris
  • [CP2K-user] [CP2K:18189] POISSON WAVELET: Density non-zero on the edges & CPASSERT failed   Augustin Bussy
• [CP2K-user] [CP2K:18185] STDA parameters   Maria Fumanal
  • [CP2K-user] [CP2K:18185] STDA parameters   Anna Hehn
    • [CP2K-user] [CP2K:18189] STDA parameters   Maria Fumanal
• [CP2K-user] [CP2K:18188] Wannier centers - post-processing AIMD equilibrium trajectories   Emma Rossi
  • [CP2K-user] [CP2K:18192] Re: Wannier centers - post-processing AIMD equilibrium trajectories   Marcella Iannuzzi
• [CP2K-user] [CP2K:18191] How to set multigrid cutoff for GAPW?   Nicholas Winner
  • [CP2K-user] [CP2K:18193] Re: How to set multigrid cutoff for GAPW?   Marcella Iannuzzi
  • [CP2K-user] [CP2K:18193] How to set multigrid cutoff for GAPW?   Jürg Hutter
    • [CP2K-user] [CP2K:18205] How to set multigrid cutoff for GAPW?   Nicholas Winner
      • [CP2K-user] [CP2K:18207] How to set multigrid cutoff for GAPW?   Jürg Hutter
      • [CP2K-user] [CP2K:18212] How to set multigrid cutoff for GAPW?   Nicholas Winner
• [CP2K-user] [CP2K:18196] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Moon Moon
• [CP2K-user] [CP2K:18197] Re: Equation used for annealing   Moon Moon
• [CP2K-user] [CP2K:18199] Partial charges   Niharendu Choudhury
• [CP2K-user] [CP2K:18204] ELPA configure error: No usable BLACS found   Trevor Voss
• [CP2K-user] [CP2K:18206] SKF parameter on DFTB   captain mus
• [CP2K-user] [CP2K:18213] PEXSI dependancy SuperLU make error   Trevor Voss
• [CP2K-user] [CP2K:18213] The temperature will rise sharply in the first few steps when executing the aimd task   yibowang333
  • [CP2K-user] [CP2K:18215] Re: The temperature will rise sharply in the first few steps when executing the aimd task   Marcella Iannuzzi
    • [CP2K-user] [CP2K:18216] Re: The temperature will rise sharply in the first few steps when executing the aimd task   yibo wang
• [CP2K-user] [CP2K:18217] CP2K exercise for converging the cutoff   Dragoon
  • [CP2K-user] [CP2K:18255] CP2K exercise for converging the cutoff   Thomas Kühne
    • [CP2K-user] [CP2K:18257] CP2K exercise for converging the cutoff   DMT
      • [CP2K-user] [CP2K:18260] CP2K exercise for converging the cutoff   Dragoon
• [CP2K-user] [CP2K:18219] Computing the total potential from electrons and nuclei   Kirill Zatrimaylov
  • [CP2K-user] [CP2K:18233] Computing the total potential from electrons and nuclei   Jürg Hutter
• [CP2K-user] [CP2K:18220] MOF cell opt with KEEP_SYMMETRY FALSE   Corrado Bacchiocchi
  • [CP2K-user] [CP2K:18220] MOF cell opt with KEEP_SYMMETRY FALSE   Krack Matthias
    • [CP2K-user] [CP2K:18222] MOF cell opt with KEEP_SYMMETRY FALSE   Corrado Bacchiocchi
      • [CP2K-user] [CP2K:18222] MOF cell opt with KEEP_SYMMETRY FALSE   Krack Matthias
      • [CP2K-user] [CP2K:18224] MOF cell opt with KEEP_SYMMETRY FALSE   Corrado Bacchiocchi
      • [CP2K-user] [CP2K:18225] MOF cell opt with KEEP_SYMMETRY FALSE   Corrado Bacchiocchi
• [CP2K-user] [CP2K:18226] How to Gaussian type calculations and Performance   DMT
  • [CP2K-user] [CP2K:18227] Re: How to Gaussian type calculations and Performance   Marcella Iannuzzi
    • [CP2K-user] [CP2K:18229] Re: How to Gaussian type calculations and Performance   DMT
      • [CP2K-user] [CP2K:18230] Re: How to Gaussian type calculations and Performance   DMT
      • [CP2K-user] [CP2K:18231] Re: How to Gaussian type calculations and Performance   DMT
      • [CP2K-user] [CP2K:18231] Re: How to Gaussian type calculations and Performance   Jürg Hutter
      • [CP2K-user] [CP2K:18233] Re: How to Gaussian type calculations and Performance   DMT
• [CP2K-user] [CP2K:18228] QS Method, Basis, Potential and settings for organic molecules   DMT
  • [CP2K-user] [CP2K:18242] Re: QS Method, Basis, Potential and settings for organic molecules   DMT
• [CP2K-user] [CP2K:18235] How to speed HF up   DMT
  • [CP2K-user] [CP2K:18243] Re: How to speed HF up   DMT
    • [CP2K-user] [CP2K:18243] Re: How to speed HF up   Augustin Bussy
      • [CP2K-user] [CP2K:18245] Re: How to speed HF up   DMT
      • [CP2K-user] [CP2K:18250] Re: How to speed HF up   Nicholas Winner
      • [CP2K-user] [CP2K:18251] Re: How to speed HF up   DMT
• [CP2K-user] [CP2K:18236] Compiling error: libxsmm   Trevor Voss
  • [CP2K-user] [CP2K:18237] Re: Compiling error: libxsmm   Trevor Voss
• [CP2K-user] [CP2K:18238] How to use DFTB to perform QM/MM MD on iron-containing protein systems   尹佳彬
• [CP2K-user] [CP2K:18239] CP2K regtest - Runtime Fail   Trevor Voss
• [CP2K-user] [CP2K:18240] PDOS calculation   alberto
  • [CP2K-user] [CP2K:18240] PDOS calculation   Krack Matthias
    • [CP2K-user] [CP2K:18248] PDOS calculation   alberto
      • [CP2K-user] [CP2K:18261] PDOS calculation   alberto
• [CP2K-user] [CP2K:18246] RI (Resolution of Identity) dies with no error, PBE0 calc   DMT
  • [CP2K-user] [CP2K:18246] RI (Resolution of Identity) dies with no error, PBE0 calc   Augustin Bussy
    • [CP2K-user] [CP2K:18249] RI (Resolution of Identity) dies with no error, PBE0 calc   DMT
• [CP2K-user] [CP2K:18252] starting orbital occupation with floating point numbers   eitan eidelstein
• [CP2K-user] [CP2K:18253] NEB number of replica output xyz geometries vs SCF steps   DMT
• [CP2K-user] [CP2K:18254] TS Dimer method gives unphysical results   DMT
  • [CP2K-user] [CP2K:18255] Re: TS Dimer method gives unphysical results   DMT
    • [CP2K-user] [CP2K:18258] Re: TS Dimer method gives unphysical results   DMT
• [CP2K-user] [CP2K:18259] Questions about glass quenching with SGCPMD   C Willing
• [CP2K-user] [CP2K:18262] Selection of exchange related functional   廉永健
• [CP2K-user] [CP2K:18263] How to choose NOISY_GAMMA_REGION values while quenching with SGCP?   C Willing
• [CP2K-user] [CP2K:18264] How to understand output of ATOM / pseudopotential optimization   Elvis
• [CP2K-user] [CP2K:18265] Difference between CP2K and Gaussian on 4th period transition metals   Elvis
• [CP2K-user] [CP2K:18266] CPASSERT failed due to 'SCRF'   Rajendra Maharjan
• [CP2K-user] [CP2K:18266] CPASSERT failed due to "SCRF"   Rajendra Maharjan
  • [CP2K-user] [CP2K:18269] Re: CPASSERT failed due to "SCRF"   Marcella Iannuzzi
• [CP2K-user] [CP2K:18267] Re: Help for 2nd order CPMD   Moon Moon
  • [CP2K-user] [CP2K:18268] Re: Help for 2nd order CPMD   Marcella Iannuzzi
• [CP2K-user] [CP2K:18270] Ways to find Special K-points for Band Structure   DMT

Last message date: Sat Dec 31 23:37:26 UTC 2022
Archived on: Sat Dec 31 23:37:31 UTC 2022

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