December 2023 Archives by thread

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Starting: Fri Dec 1 00:21:09 UTC 2023
Ending: Sun Dec 31 23:23:49 UTC 2023
Messages: 89

• [CP2K-user] [CP2K:19612] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Mikhail Povarnitsyn
  • [CP2K-user] [CP2K:19613] Re: Error: Parameter ‘mpi_comm_null’ at (1) has not been declared   Frederick Stein
• [CP2K-user] [CP2K:19613] Time of Diagonalization/OT steps increases with simulation time   Krack Matthias
  • [CP2K-user] [CP2K:19616] Time of Diagonalization/OT steps increases with simulation time   Benedikt Schier
    • [CP2K-user] [CP2K:19618] Time of Diagonalization/OT steps increases with simulation time   Krack Matthias
• [CP2K-user] [CP2K:19614] graph compilation   Krack Matthias
  • [CP2K-user] [CP2K:19617] graph compilation   Victor Volkov
    • [CP2K-user] [CP2K:19616] graph compilation   Krack Matthias
  • [CP2K-user] [CP2K:19618] graph compilation   Victor Volkov
    • [CP2K-user] [CP2K:19617] graph compilation   Krack Matthias
• [CP2K-user] [CP2K:19616] Re: Error during AIMD simulation of ZrCu metallic glasss   Vahiya Mitanshu
• [CP2K-user] [CP2K:19620] cubecruncher.x compilation doesn't work   Ryan Miller
• [CP2K-user] [CP2K:19621] Invoking B97-3C in CP2K   Daniel Count
  • [CP2K-user] [CP2K:19623] Invoking B97-3C in CP2K   Thomas Kühne
• [CP2K-user] [CP2K:19622] "Finite temperature optimization" and "CELL_OPT"   Simone Ritarossi
• [CP2K-user] [CP2K:19623] geometric optimization of theophylline crystals   Lin Wang
• [CP2K-user] [CP2K:19623] CELL_OPT with MD   Simone Ritarossi
  • [CP2K-user] [CP2K:19637] Fwd: CELL_OPT with MD   Simone Ritarossi
• [CP2K-user] [CP2K:19624] QM/MM - Built-in vs. GROMACS interface   Thomas Kühne
• [CP2K-user] [CP2K:19626] Optimization of an excited states using truncated hybrid functional for periodic system   Raphaël Rullan
  • [CP2K-user] [CP2K:19643] Optimization of an excited states using truncated hybrid functional for periodic system   Jürg Hutter
• [CP2K-user] [CP2K:19627] ASE, CP2K_Shell, and Convergence   Logan Ward
  • [CP2K-user] [CP2K:19628] ASE, CP2K_Shell, and Convergence   Krack Matthias
• [CP2K-user] [CP2K:19628] MOF optimization   K.AK
• [CP2K-user] [CP2K:19630] normal mode analysis on an ab initio trajectory   Matthew Graneri
  • [CP2K-user] [CP2K:19631] normal mode analysis on an ab initio trajectory   Luca
    • [CP2K-user] [CP2K:19633] normal mode analysis on an ab initio trajectory   Matthew Graneri
      • [CP2K-user] [CP2K:19680] normal mode analysis on an ab initio trajectory   Lucas Lodeiro
• [CP2K-user] [CP2K:19631] Bulk phase IR Spectra from dipole autocorrelation   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:19634] KS energy is an abnormal value (NaN/Inf).   Raymond Amador
  • [CP2K-user] [CP2K:19635] Re: KS energy is an abnormal value (NaN/Inf).   fabia... at gmail.com
• [CP2K-user] [CP2K:19636] Showstars Arina Gold Dress 39   Joseph Nelson
• [CP2K-user] [CP2K:19637] Dizionario Serbo Italiano Pdf Free   Joseph Nelson
• [CP2K-user] [CP2K:19638] questions about subtroutine qmmm_added_chrg_forces   Xianyuan Zhao
  • [CP2K-user] [CP2K:19639] questions about subtroutine qmmm_added_chrg_forces   Jürg Hutter
• [CP2K-user] [CP2K:19636] Query related to quenching   Vahiya Mitanshu
  • [CP2K-user] [CP2K:19674] Re: Query related to quenching   Vahiya Mitanshu
    • [CP2K-user] [CP2K:19676] Re: Query related to quenching   Marcella Iannuzzi
      • [CP2K-user] [CP2K:19676] Re: Query related to quenching   Vahiya Mitanshu
      • [CP2K-user] [CP2K:19678] Re: Query related to quenching   Marcella Iannuzzi
      • [CP2K-user] [CP2K:19678] Re: Query related to quenching   Vahiya Mitanshu
• [CP2K-user] [CP2K:19639] Finite temperature optimization   Simone Ritarossi
• [CP2K-user] [CP2K:19638] Center of mass velocity removal in cp2k   Marco Gallo
  • [CP2K-user] [CP2K:19638] Center of mass velocity removal in cp2k   Muhammad Saleh
• [CP2K-user] [CP2K:19639] Digital Monster X Evolution 720p Movies   Helena Glanton
• [CP2K-user] [CP2K:19641] convergence problem of NEB calculations   theta
  • [CP2K-user] [CP2K:19642] convergence problem of NEB calculations   Krack Matthias
• [CP2K-user] [CP2K:19642] AIMD in a box   Yaoqi Pang
• [CP2K-user] [CP2K:19643] Finite temperature optimization   Simone Ritarossi
  • [CP2K-user] [CP2K:19645] Finite temperature optimization   Thomas Kühne
    • [CP2K-user] [CP2K:19647] Finite temperature optimization   Simone Ritarossi
• [CP2K-user] [CP2K:19645] Impropers not understood by cp2k   samuele... at hotmail.it
• [CP2K-user] [CP2K:19648] Inorganic optimization SCF convergence   nat zip
  • [CP2K-user] [CP2K:19652] Inorganic optimization SCF convergence   Jürg Hutter
    • [CP2K-user] [CP2K:19657] Inorganic optimization SCF convergence   nat zip
• [CP2K-user] [CP2K:19649] Compilation error of ELPA (cp2k-v2023.2)   Chungwen Liang
• [CP2K-user] [CP2K:19650] Re: dRe: Ehrenfest + Field problem for version 2023.2   Natalia K
• [CP2K-user] [CP2K:19651] MPI err   Zhaoyu Tang
  • [CP2K-user] [CP2K:19651] MPI err   Augustin Bussy
    • [CP2K-user] [CP2K:19654] MPI err   Zhaoyu Tang
• [CP2K-user] [CP2K:19655] metadynamics restart: CHOLESKY   Victor Volkov
• [CP2K-user] [CP2K:19656] NNP   Fengyun Ding
• [CP2K-user] [CP2K:19657] QM/MM: MM ELECTROSTATIC POTENTIAL   JayLIN
• [CP2K-user] [CP2K:19658] QM/MM: MM ELECTROSTATIC POTENTIAL   JayLIN
  • [CP2K-user] [CP2K:19658] QM/MM: MM ELECTROSTATIC POTENTIAL   JayLIN
• [CP2K-user] [CP2K:19659] CP2K QMMM Calculation seems to randomly crash   Tomo Oka
• [CP2K-user] [CP2K:19660] MOF optimization   K.AK
  • [CP2K-user] [CP2K:19660] MOF optimization   K.AK
• [CP2K-user] [CP2K:19661] ab initio multiple spawning   scott... at gmail.com
  • [CP2K-user] [CP2K:19662] ab initio multiple spawning   Jürg Hutter
• [CP2K-user] [CP2K:19662] periodic HF with TC-LRC in a non-orthogonal cell   Martin Konôpka
  • [CP2K-user] [CP2K:19661] periodic HF with TC-LRC in a non-orthogonal cell   Augustin Bussy
• [CP2K-user] [CP2K:19664] SCF run not converaged   Zhaoyu Tang
  • [CP2K-user] [CP2K:19665] Re: SCF run not converaged   Marcella Iannuzzi
    • [CP2K-user] [CP2K:19666] Re: SCF run not converaged   Zhaoyu Tang
• [CP2K-user] [CP2K:19667] Questions about vdW D4   Minwoo Kim
  • [CP2K-user] [CP2K:19668] Questions about vdW D4   Jürg Hutter
• [CP2K-user] [CP2K:19668] Quantitative analysis of isosurface and molecular surface   JayLIN
• [CP2K-user] [CP2K:19670] Surface relaxation output analysis   Vibhav Yadav
  • [CP2K-user] [CP2K:19670] Surface relaxation output analysis   Jürg Hutter
    • [CP2K-user] [CP2K:19672] Surface relaxation output analysis   Vibhav Yadav
• [CP2K-user] [CP2K:19673] QMMM potential quesion   JayLIN
• [CP2K-user] [CP2K:19674] Selection of fermi level for thermoelectric calculation   Kanij Fatima
• [CP2K-user] [CP2K:19680] Converging cutoffs   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19682] SCCS alpha, beta, and gamma values for ionic liquid   jiaming li
• [CP2K-user] [CP2K:19683] How to determine exact energy values that good to plot in Seebeck vs Temperature?   Kanij Fatima
• [CP2K-user] [CP2K:19684] The QM/MM method does not seem to work with pure water droplets   yeguang fang
• [CP2K-user] [CP2K:19685] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Leili Rassouli
  • [CP2K-user] [CP2K:19686] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Mikhail Povarnitsyn

Last message date: Sun Dec 31 23:23:49 UTC 2023
Archived on: Sun Dec 31 23:23:54 UTC 2023

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