May 2025 Archives by date

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Starting: Sat May 3 01:44:43 UTC 2025
Ending: Sat May 31 16:17:05 UTC 2025
Messages: 92

• [CP2K-user] [CP2K:21426] for implicit solvents with k points   xuan Garrett
• [CP2K-user] [CP2K:21427] SCF Convergence Issues Using SCAN Functional for Dimer Interaction Energy (with BSSE Correction)   劉易
• [CP2K-user] [CP2K:21429] Constrain on collective variable   bijaya pathak
• [CP2K-user] [CP2K:21430] Re: SCF Convergence Issues Using SCAN Functional for Dimer Interaction Energy (with BSSE Correction)   Frederick Stein
• [CP2K-user] [CP2K:21430] Re: SCF Convergence Issues Using SCAN Functional for Dimer Interaction Energy (with BSSE Correction)   Jürg Hutter
• [CP2K-user] [CP2K:21431] Monte Carlo simulations   jona... at hotmail.com
• [CP2K-user] [CP2K:21432] Monte Carlo   jona... at hotmail.com
• [CP2K-user] [CP2K:21435] calculating work function for non-orthogonal system   'Sohini Khan' via cp2k
• [CP2K-user] [CP2K:21434] PM6-FM for D2O   alberto santonocito
• [CP2K-user] [CP2K:21435] Re: PM6-FM for D2O   Frederick Stein
• [CP2K-user] [CP2K:21437] energies written out by CP2K   qingh... at gmail.com
• [CP2K-user] [CP2K:21438] Re: PM6-FM for D2O   alberto santonocito
• [CP2K-user] [CP2K:21438] Monte Carlo   Thomas Kühne
• [CP2K-user] [CP2K:21439] Quickstep algorithm initialization and crashing.   John Smith
• [CP2K-user] [CP2K:21441] Monte Carlo   jona... at hotmail.com
• [CP2K-user] [CP2K:21442] Re: Quickstep algorithm initialization and crashing.   Frederick Stein
• [CP2K-user] [CP2K:21442] Re: Quickstep algorithm initialization and crashing.   John Smith
• [CP2K-user] [CP2K:21442] Re: Quickstep algorithm initialization and crashing.   John Smith
• [CP2K-user] [CP2K:21442] Hotelling Inversion Did Not Converge — Metal/Water Interface   Lang Li
• [CP2K-user] [CP2K:21442] CPASSERT qs initialization   Anirudh Natarajan
• [CP2K-user] [CP2K:21445] Hotelling Inversion Did Not Converge — Metal/Water Interface   Jürg Hutter
• [CP2K-user] [CP2K:21446] Monte Carlo   Jürg Hutter
• [CP2K-user] [CP2K:21447] Questions regarding pseudopotential and basis set generation.   Michael LaCount
• [CP2K-user] [CP2K:21448] Questions regarding pseudopotential and basis set generation.   Jürg Hutter
• [CP2K-user] [CP2K:21450] DDEC6 Charges, Valence Density Mismatch   Nicholas Laws
• [CP2K-user] [CP2K:21451] Monte Carlo   jona... at hotmail.com
• [CP2K-user] [CP2K:21451] gCP Error   FS
• [CP2K-user] [CP2K:21453] Re: gCP Error   Frederick Stein
• [CP2K-user] [CP2K:21454] Re: Quickstep algorithm initialization and crashing.   Johann Pototschnig
• [CP2K-user] [CP2K:21454] Meaning of TRAVIS Temperature Correction   Robert Molt
• [CP2K-user] [CP2K:21455] D3M(BJ) Damping version   Santiago Movilla
• [CP2K-user] [CP2K:21457] Re: gCP Error   Frederick Stein
• [CP2K-user] [CP2K:21458] Re: Compilation error during the SIRIUS build for GPU   Victor Nazarychev
• [CP2K-user] [CP2K:21459] Re: Compilation error during the SIRIUS build for GPU   Frederick Stein
• [CP2K-user] [CP2K:21460] Re: Compilation error during the SIRIUS build for GPU   Albert Makhmudov
• [CP2K-user] [CP2K:21459] Re: Compilation error during the SIRIUS build for GPU   Victor Nazarychev
• [CP2K-user] [CP2K:21461] Regarding the problem of using three functionals to optimize the spatial structure of the high spin state of the spin crossover material [Fe(pz)][Ni(CN)4]   Daniel Lee
• [CP2K-user] [CP2K:21462] Re: Regarding the problem of using three functionals to optimize the spatial structure of the high spin state of the spin crossover material [Fe(pz)][Ni(CN)4]   Daniel Lee
• [CP2K-user] [CP2K:21462] EPS_DEFAULT Meaning   Robert Molt
• [CP2K-user] [CP2K:21463] EPS_DEFAULT Meaning   Krack Matthias
• [CP2K-user] [CP2K:21464] EPS_DEFAULT Meaning   Robert Molt
• [CP2K-user] [CP2K:21465] EPS_DEFAULT Meaning   Krack Matthias
• [CP2K-user] [CP2K:21466] EPS_DEFAULT Meaning   Robert Molt
• [CP2K-user] [CP2K:21468] EPS_DEFAULT Meaning   Marcella Iannuzzi
• [CP2K-user] [CP2K:21469] EPS_DEFAULT Meaning   Robert Molt
• [CP2K-user] [CP2K:21469] convergence problem of a 450-atom surface system using the L-BFGS optimization   唐永华
• [CP2K-user] [CP2K:21470] convergence problem of a 450-atom surface system using the L-BFGS optimization   Krack Matthias
• [CP2K-user] [CP2K:21471] Clarification on k-point sampling, slab passivation, and convergence in CP2K   usman ul muazzam
• [CP2K-user] [CP2K:21472] Re: Clarification on k-point sampling, slab passivation, and convergence in CP2K   FS
• [CP2K-user] [CP2K:21474] The total force calculated by CP2K is not zero   liu dongfei
• [CP2K-user] [CP2K:21474] D3 exclusion of certain pair   Dmitry Zakiryanov
• [CP2K-user] [CP2K:21476] Re: D3 exclusion of certain pair   Johann Pototschnig
• [CP2K-user] [CP2K:21476] The total force calculated by CP2K is not zero   Jürg Hutter
• [CP2K-user] [CP2K:21478] The total force calculated by CP2K is not zero   liu dongfei
• [CP2K-user] [CP2K:21478] The total force calculated by CP2K is not zero   Jürg Hutter
• [CP2K-user] [CP2K:21480] The total force calculated by CP2K is not zero   liu dongfei
• [CP2K-user] [CP2K:21480] frequencies   Sihem AZIZI
• [CP2K-user] [CP2K:21482] Re: frequencies   Frederick Stein
• [CP2K-user] [CP2K:21482] Re: D3 exclusion of certain pair   Dmitry Zakiryanov
• [CP2K-user] [CP2K:21483] Re: frequencies   Sihem AZIZI
• [CP2K-user] [CP2K:21484] Re: frequencies   Sihem AZIZI
• [CP2K-user] [CP2K:21486] Re: frequencies   Frederick Stein
• [CP2K-user] [CP2K:21487] Re: frequencies   Frederick Stein
• [CP2K-user] [CP2K:21487] Assistance needed regarding Direct_Cell_Opt   usman ul muazzam
• [CP2K-user] [CP2K:21487] Assistance required for DIRECT_Cell_Opt   usman ul muazzam
• [CP2K-user] [CP2K:21489] PES plot   Mawuli
• [CP2K-user] [CP2K:21491] MPI and Containers   Weihong Xu (link89)
• [CP2K-user] [CP2K:21492] Re: PES plot   Marcella Iannuzzi
• [CP2K-user] [CP2K:21492] Re: PES plot   Mawuli
• [CP2K-user] [CP2K:21494] Re: PES plot   Marcella Iannuzzi
• [CP2K-user] [CP2K:21494] Re: PES plot   mawuli deegbey
• [CP2K-user] [CP2K:21496] Re: frequencies   Sihem AZIZI
• [CP2K-user] [CP2K:21496] SCF Convergence Failure in Excited-State Calculations of MOF Materials   xiaolin yu
• [CP2K-user] [CP2K:21497] System exploded in NPT-F simulations   Zhuoran Long
• [CP2K-user] [CP2K:21499] Re: SCF Convergence Failure in Excited-State Calculations of MOF Materials   Marcella Iannuzzi
• [CP2K-user] [CP2K:21500] Re: System exploded in NPT-F simulations   Marcella Iannuzzi
• [CP2K-user] [CP2K:21500] Questions regarding pseudopotential and basis set generation.   Michael LaCount
• [CP2K-user] [CP2K:21501] Inquiry on Forcing Reaction Pathways and Understanding Structural Distortions in Thermodynamic Integration   xiaomeng zhang
• [CP2K-user] [CP2K:21502] Re: PES plot   Mawuli
• [CP2K-user] [CP2K:21503] Re: System exploded in NPT-F simulations   Zhuoran Long
• [CP2K-user] [CP2K:21504] for constraint AIMD   xuan Garrett
• [CP2K-user] [CP2K:21508] CP2K combined with plumed: Unable to read MD output charge   Yvvq
• [CP2K-user] [CP2K:21507] CP2K combined with plumed: Unable to obtain MD output charge   Yvvq
• [CP2K-user] [CP2K:21506] Re: Convergence issue for Ni(111) slab   Lakshmi Anil
• [CP2K-user] [CP2K:21506] Re: Convergence issue for Ni(111) slab   abd el ali el omrani
• [CP2K-user] [CP2K:21510] Re: CP2K combined with plumed: Unable to read MD output charge   Marcella Iannuzzi
• [CP2K-user] [CP2K:21511] Re: System exploded in NPT-F simulations   Marcella Iannuzzi
• [CP2K-user] [CP2K:21512] Re: Convergence issue for Ni(111) slab   Lakshmi Anil
• [CP2K-user] [CP2K:21512] CDFT calculation failure   Marko Mladenovic
• [CP2K-user] [CP2K:21514] Re: CDFT calculation failure   Marcella Iannuzzi
• [CP2K-user] [CP2K:21515] Printing of constraining potentials, colvar, etc.   Daniele Passerone
• [CP2K-user] [CP2K:21515] CDFT calculation failure   Marko Mladenovic

Last message date: Sat May 31 16:17:05 UTC 2025
Archived on: Sat May 31 16:22:15 UTC 2025

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