May 2023 Archives by thread

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Starting: Mon May 1 18:26:01 UTC 2023
Ending: Wed May 31 23:48:28 UTC 2023
Messages: 133

• [CP2K-user] [CP2K:18747] How can I found a example for BSE calculations?   Leili Rassouli
  • [CP2K-user] [CP2K:18762] How can I found a example for BSE calculations?   Jürg Hutter
    • [CP2K-user] [CP2K:18775] How can I found a example for BSE calculations?   Leili Rassouli
• [CP2K-user] [CP2K:18747] Got more than one wavefunction backupcopies for one MD step   Krack Matthias
  • [CP2K-user] [CP2K:18759] Got more than one wavefunction backupcopies for one MD step   wk li
• [CP2K-user] [CP2K:18748] Running NVT with CP2K, atoms running out of the box with periodic boundary conditions   Krack Matthias
• [CP2K-user] [CP2K:18749] Keeping unique (labelled) name for atoms in the output file   DMITRII Drugov
  • [CP2K-user] [CP2K:18754] Re: Keeping unique (labelled) name for atoms in the output file   fabia... at gmail.com
    • [CP2K-user] [CP2K:18755] Re: Keeping unique (labelled) name for atoms in the output file   DMITRII Drugov
• [CP2K-user] [CP2K:18751] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.   Nathalie Smith
• [CP2K-user] [CP2K:18752] Possibility of setting an core based memory limit for CP2K calculations   jay johal
• [CP2K-user] [CP2K:18753] modification of CELL_ parameters   Matthias Krack
  • [CP2K-user] [CP2K:18754] modification of CELL_ parameters   Andres Ortega
• [CP2K-user] [CP2K:18757] True potential energy of the system   Junbo Lu
  • [CP2K-user] [CP2K:18761] True potential energy of the system   Jürg Hutter
    • [CP2K-user] [CP2K:18767] True potential energy of the system   Junbo Lu
• [CP2K-user] [CP2K:18758] Re: segmentation fault in error file   Shweta
• [CP2K-user] [CP2K:18760] Bulk nickel optimization cannot converge under specific multiplicity   GENG YUAN
  • [CP2K-user] [CP2K:18760] Bulk nickel optimization cannot converge under specific multiplicity   Krack Matthias
    • [CP2K-user] [CP2K:18765] Bulk nickel optimization cannot converge under specific multiplicity   GENG YUAN
      • [CP2K-user] [CP2K:18765] Bulk nickel optimization cannot converge under specific multiplicity   Krack Matthias
      • [CP2K-user] [CP2K:18799] Bulk nickel optimization cannot converge under specific multiplicity   GENG YUAN
      • [CP2K-user] [CP2K:18800] Bulk nickel optimization cannot converge under specific multiplicity   Krack Matthias
      • [CP2K-user] [CP2K:18806] Bulk nickel optimization cannot converge under specific multiplicity   GENG YUAN
• [CP2K-user] [CP2K:18764] VIBRATIONAL ANALYSIS   Hana
  • [CP2K-user] [CP2K:18770] VIBRATIONAL ANALYSIS   Lucas Lodeiro
    • [CP2K-user] [CP2K:18774] VIBRATIONAL ANALYSIS   Hana
      • [CP2K-user] [CP2K:18776] VIBRATIONAL ANALYSIS   Jürg Hutter
      • [CP2K-user] [CP2K:18780] VIBRATIONAL ANALYSIS   Hana
      • [CP2K-user] [CP2K:18781] VIBRATIONAL ANALYSIS   Jürg Hutter
  • [CP2K-user] [CP2K:18769] VIBRATIONAL ANALYSIS   Krack Matthias
• [CP2K-user] [CP2K:18767] Re: GROMACS-CP2K Error   Brandon Meza
• [CP2K-user] [CP2K:18769] How to properly set dimer vectors in CP2K?   D Y
• [CP2K-user] [CP2K:18772] How to bypass the download step of openblas in running the toolchain?   Yangzhong Li
  • [CP2K-user] [CP2K:18773] Re: How to bypass the download step of openblas in running the toolchain?   fabia... at gmail.com
• [CP2K-user] [CP2K:18776] Random error with refraj   Peter Yang
  • [CP2K-user] [CP2K:18790] Re: Random error with refraj   Marcella Iannuzzi
    • [CP2K-user] [CP2K:18813] Re: Random error with refraj   Peter Yang
• [CP2K-user] [CP2K:18776] Restricting z-coordinate of a specific atom as a collective variable in metadynamics with CP2K   nusiew
  • [CP2K-user] [CP2K:18789] Re: Restricting z-coordinate of a specific atom as a collective variable in metadynamics with CP2K   Marcella Iannuzzi
• [CP2K-user] [CP2K:18777] questions about adsorption studies   ABDELILAH AYAD
• [CP2K-user] [CP2K:18778] how to treat water atoms (Wat) in cif files of minerals   ABDELILAH AYAD
  • [CP2K-user] [CP2K:18781] how to treat water atoms (Wat) in cif files of minerals   DMITRII Drugov
• [CP2K-user] [CP2K:18783] Re: CPASSERT failed motion/*thermostat/thermostat_utils.F:1910   wei cao
• [CP2K-user] [CP2K:18784] A error in the process of restarting meta-dynamic   廉永健（lianyongjian）
  • [CP2K-user] [CP2K:18788] Re: A error in the process of restarting meta-dynamic   Marcella Iannuzzi
    • [CP2K-user] [CP2K:18794] Re: A error in the process of restarting meta-dynamic   廉永健（lianyongjian）
      • [CP2K-user] [CP2K:18795] Re: A error in the process of restarting meta-dynamic   Marcella Iannuzzi
• [CP2K-user] [CP2K:18785] Bad condition number R_COND   Nilesh Dhumal
  • [CP2K-user] [CP2K:18797] Re: Bad condition number R_COND   Matt Watkins
    • [CP2K-user] [CP2K:18804] Re: Bad condition number R_COND   centre.... at gmail.com
      • [CP2K-user] [CP2K:18805] Re: Bad condition number R_COND   Matt Watkins
• [CP2K-user] [CP2K:18786] Question Regarding CP2K version 2022.1   Raghav
• [CP2K-user] [CP2K:18787] Coupling Force Evaluations: Coupled Type   Josh W
• [CP2K-user] [CP2K:18788] Re: ab initio BO-MD: hydrated complex   Moon Moon
  • [CP2K-user] [CP2K:18791] Re: ab initio BO-MD: hydrated complex   Marcella Iannuzzi
• [CP2K-user] [CP2K:18792] AIMD_CPASSERT Failed_Thermostat Utils F:1910   wei cao
  • [CP2K-user] [CP2K:18792] AIMD_CPASSERT Failed_Thermostat Utils F:1910   wei cao
• [CP2K-user] [CP2K:18796] missing charge in MD input_CP2k   Monalisha Sarma
• [CP2K-user] [CP2K:18798] Correct Citation for the GTH-UZH potentials and basis sets.   'John' via cp2k
  • [CP2K-user] [CP2K:18810] Correct Citation for the GTH-UZH potentials and basis sets.   Jürg Hutter
• [CP2K-user] [CP2K:18799] I have a question about the application of cp2k codes   ABDELILAH AYAD
• [CP2K-user] [CP2K:18802] Annealing for obtaining the structure of material by AIMD simulation？   Moon Moon
• [CP2K-user] [CP2K:18802]   ABDELILAH AYAD
• [CP2K-user] [CP2K:18807] energy from GEO_OPT job does not equal ENERGY job?   Aaron Ledray
  • [CP2K-user] [CP2K:18811] energy from GEO_OPT job does not equal ENERGY job?   Jürg Hutter
    • [CP2K-user] [CP2K:18816] energy from GEO_OPT job does not equal ENERGY job?   Aaron Ledray
• [CP2K-user] [CP2K:18808] ADMM basis set for lanthanides   alberto santonocito
• [CP2K-user] [CP2K:18809] HowTo for ADMM basis generation?   Daniel Count
• [CP2K-user] [CP2K:18810] monitoring local structure upon qmmm meta   Victor Volkov
• [CP2K-user] [CP2K:18814] print excited state force   Wei Li
  • [CP2K-user] [CP2K:18823] print excited state force   Jürg Hutter
• [CP2K-user] [CP2K:18815] Minimal build of cp2k-2023.1 fails   Scott Milner
  • [CP2K-user] [CP2K:18814] Minimal build of cp2k-2023.1 fails   Krack Matthias
    • [CP2K-user] [CP2K:18815] Minimal build of cp2k-2023.1 fails   Milner, Scott Thomas
      • [CP2K-user] [CP2K:18845] Minimal build of cp2k-2023.1 fails   Scott Milner
      • [CP2K-user] [CP2K:18846] Minimal build of cp2k-2023.1 fails   Scott Milner
• [CP2K-user] [CP2K:18818] Wrapping Wannier Centers   Hana
  • [CP2K-user] [CP2K:18819] Re: Wrapping Wannier Centers   Peter Yang
• [CP2K-user] [CP2K:18820] cp2k-2023.1-Linux-gnu-x86_64.ssmp aborts with data directory error   AkS
  • [CP2K-user] [CP2K:18821] Re: cp2k-2023.1-Linux-gnu-x86_64.ssmp aborts with data directory error   Marcella Iannuzzi
• [CP2K-user] [CP2K:18822] where is the difference   Victor Volkov
• [CP2K-user] [CP2K:18823] Ehrenfest dynamics: Glycine   Victor Volkov
  • [CP2K-user] [CP2K:18827] Re: Ehrenfest dynamics: Glycine   Matt Watkins
    • [CP2K-user] [CP2K:18827] Re: Ehrenfest dynamics: Glycine   Victor Volkov
    • [CP2K-user] [CP2K:18874] Re: Ehrenfest dynamics: Glycine   Victor Volkov
• [CP2K-user] [CP2K:18825] GEOMETRY wrong or EMAX_SPLINE too small!   Puneet Chandel
  • [CP2K-user] [CP2K:18825] GEOMETRY wrong or EMAX_SPLINE too small!   Krack Matthias
    • [CP2K-user] [CP2K:18829] GEOMETRY wrong or EMAX_SPLINE too small!   Puneet Chandel
      • [CP2K-user] [CP2K:18829] GEOMETRY wrong or EMAX_SPLINE too small!   Krack Matthias
• [CP2K-user] [CP2K:18831] Convergence problem   Diego López
  • [CP2K-user] [CP2K:18832] Re: Convergence problem   Marcella Iannuzzi
• [CP2K-user] [CP2K:18833] Dipole moment segmentation fault   Vladislav Sláma
  • [CP2K-user] [CP2K:18833] Dipole moment segmentation fault   Krack Matthias
    • [CP2K-user] [CP2K:18835] Dipole moment segmentation fault   Vladislav Sláma
      • [CP2K-user] [CP2K:18836] Dipole moment segmentation fault   Vladislav Sláma
      • [CP2K-user] [CP2K:18837] Dipole moment segmentation fault   Krack Matthias
• [CP2K-user] [CP2K:18837] Slow geometry optimization   Bakary N'tji Diallo
  • [CP2K-user] [CP2K:18839] Slow geometry optimization   Krack Matthias
    • [CP2K-user] [CP2K:18854] Slow geometry optimization   Bakary N'tji Diallo
• [CP2K-user] [CP2K:18839] Unreal cell parameters obtained after CELL_OPT   Diego López
  • [CP2K-user] [CP2K:18840] Unreal cell parameters obtained after CELL_OPT   Krack Matthias
    • [CP2K-user] [CP2K:18842] Unreal cell parameters obtained after CELL_OPT   Diego López
      • [CP2K-user] [CP2K:18842] Unreal cell parameters obtained after CELL_OPT   Krack Matthias
      • [CP2K-user] [CP2K:18844] Unreal cell parameters obtained after CELL_OPT   Diego López
• [CP2K-user] [CP2K:18847] Problems with CP2K+PLUMED build   Scott Milner
  • [CP2K-user] [CP2K:18850] Problems with CP2K+PLUMED build   Krack Matthias
    • [CP2K-user] [CP2K:18855] Problems with CP2K+PLUMED build   Milner, Scott Thomas
• [CP2K-user] [CP2K:18848] Running cp2k using singularity container   AkS
  • [CP2K-user] [CP2K:18849] Running cp2k using singularity container   Krack Matthias
• [CP2K-user] [CP2K:18849] Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene   Zac Smith
  • [CP2K-user] [CP2K:18851] Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene   Krack Matthias
    • [CP2K-user] [CP2K:18859] Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene   Zac Smith
• [CP2K-user] [CP2K:18853] OT for added MOS   Lorenzo Agosta
  • [CP2K-user] [CP2K:18856] OT for added MOS   Jürg Hutter
    • [CP2K-user] [CP2K:18862] OT for added MOS   Lorenzo Agosta
• [CP2K-user] [CP2K:18854] Re: [CP2K] &GEO_OPT→BFGS →TRUST_RADIUS different from the input and output   lingd5805 at gamil.com
• [CP2K-user] [CP2K:18857] Adsorption of metal cations   ABDELILAH AYAD
• [CP2K-user] [CP2K:18860] Specifying pressure in Gibbs Ensemble Monte Carlo Simulations   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:18861] electro-catalysis   hang li
• [CP2K-user] [CP2K:18863] How to correctly set magnetization in CP2K   Diego López
  • [CP2K-user] [CP2K:18864] How to correctly set magnetization in CP2K   Krack Matthias
    • [CP2K-user] [CP2K:18867] How to correctly set magnetization in CP2K   Diego López
      • [CP2K-user] [CP2K:18868] How to correctly set magnetization in CP2K   Marcella Iannuzzi
      • [CP2K-user] [CP2K:18868] How to correctly set magnetization in CP2K   Krack Matthias
      • [CP2K-user] [CP2K:18870] How to correctly set magnetization in CP2K   Diego López
      • [CP2K-user] [CP2K:18870] How to correctly set magnetization in CP2K   Krack Matthias
      • [CP2K-user] [CP2K:18872] How to correctly set magnetization in CP2K   Diego López
• [CP2K-user] [CP2K:18864] basis-set   ling chen
• [CP2K-user] [CP2K:18866] Mulliken population analysis for excited state   Simil Thomas
• [CP2K-user] [CP2K:18873] Propagator formalism and gauge dependence   Victor Volkov
• [CP2K-user] [CP2K:18874] GEMC module does not keep stable liquid and vapor phases for water   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:18876] Error CPASSERT failed   李亜飛

Last message date: Wed May 31 23:48:28 UTC 2023
Archived on: Wed May 31 23:48:33 UTC 2023

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