November 2022 Archives by date

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Starting: Tue Nov 1 00:47:19 UTC 2022
Ending: Wed Nov 30 23:16:37 UTC 2022
Messages: 163

• [CP2K-user] [CP2K:17968] Output file becomes binary file   ma455... at gmail.com
• [CP2K-user] [CP2K:17968] cubecruncher.x doesn't work   yibowang333
• [CP2K-user] [CP2K:17970] Lagrangian metadynamics parameters & tuning   alh chin
• [CP2K-user] [CP2K:17971] Re: Lagrangian metadynamics parameters & tuning   Marcella Iannuzzi
• [CP2K-user] [CP2K:17972] Re: cubecruncher.x doesn't work   Marcella Iannuzzi
• [CP2K-user] [CP2K:17971] Re: Output file becomes binary file   Matt Watkins
• [CP2K-user] [CP2K:17972] Re: Periodic and non-periodic box   Matt Watkins
• [CP2K-user] [CP2K:17973] Exec Format Error   matthew wholey
• [CP2K-user] [CP2K:17974] Re: Exec Format Error   Matt Watkins
• [CP2K-user] [CP2K:17975] GPU support and ELPA   Amit Gupta
• [CP2K-user] [CP2K:17975] Re: Lagrangian metadynamics parameters & tuning   alh chin
• [CP2K-user] [CP2K:17977] Re: Lagrangian metadynamics parameters & tuning   Marcella Iannuzzi
• [CP2K-user] [CP2K:17978] Re: GPU support and ELPA   Ole Schütt
• [CP2K-user] [CP2K:17979] Re: GPU support and ELPA   Amit Gupta
• [CP2K-user] [CP2K:17980] Possibly incorrect GTH-PBE pseudopotential for Tl   Nicholas Winner
• [CP2K-user] [CP2K:17981] error compiling /usr/bin/ld: cannot find -lfabric   Howard Yanxon
• [CP2K-user] [CP2K:17982] Vibrational analysis best practices   Eric Patterson
• [CP2K-user] [CP2K:17983] Questions on LR-TDDFPT calculations with range-separated functionals using cp2k2022.1   liu xiangyang
• [CP2K-user] [CP2K:17984] QM/MM   Kamil
• [CP2K-user] [CP2K:17984] Vibrational analysis best practices   Xavier Bidault
• [CP2K-user] [CP2K:17985] Vibrational analysis best practices   Eric Patterson
• [CP2K-user] [CP2K:17987] Re: QM/MM   Marcella Iannuzzi
• [CP2K-user] [CP2K:17988] Incorrect solvation free energy of H3O+ calculated with SCCS in cp2k-2022.1   Wiko Ann
• [CP2K-user] [CP2K:17988] Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Wiko Ann
• [CP2K-user] [CP2K:17989] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Wiko Ann
• [CP2K-user] [CP2K:17989] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17990] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17992] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Wiko Ann
• [CP2K-user] [CP2K:17993] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Wiko Ann
• [CP2K-user] [CP2K:17994] Basic question on cp2k capabilities   Carl Ross
• [CP2K-user] [CP2K:17994] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17995] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Anton Lytvynenko
• [CP2K-user] [CP2K:17997] Re: QM/MM   Kamil
• [CP2K-user] [CP2K:17998] Re: QM/MM   Marcella Iannuzzi
• [CP2K-user] [CP2K:17998] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18000] Forces and stress for DCD_aligned_Cell   Abhishek Sharma
• [CP2K-user] [CP2K:18000] Forces and stress for DCD_aligned_Cell   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18002] Re: Periodic and non-periodic box   captain mus
• [CP2K-user] [CP2K:18003] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Wiko Ann
• [CP2K-user] [CP2K:18004] LR-TDDFT for finite atom probe   Alex
• [CP2K-user] [CP2K:18004] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18005] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Anton Lytvynenko
• [CP2K-user] [CP2K:18006] LR-TDDFT for finite atom probe   Augustin Bussy
• [CP2K-user] [CP2K:18008] LR-TDDFT for finite atom probe   Alex
• [CP2K-user] [CP2K:18009] Save isotope mass in restart file   Titus de haas
• [CP2K-user] [CP2K:18009] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18011] Thoughts on the instability of HSE06+ADMM   Nicholas Winner
• [CP2K-user] [CP2K:18012] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Wiko Ann
• [CP2K-user] [CP2K:18012] Thoughts on the instability of HSE06+ADMM   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18014] Temperature drift in polaron study   Vinayak Vinayak
• [CP2K-user] [CP2K:18015] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Wiko Ann
• [CP2K-user] [CP2K:18016] non-periodic water box   captain mus
• [CP2K-user] [CP2K:18016] Re: Problems optimising a heme (Fe2+) group   Sara Llap
• [CP2K-user] [CP2K:18018] dipole moment of optimized water   Rajendra Maharjan
• [CP2K-user] [CP2K:18018] dipole moment of optimized water   Rajendra Maharjan
• [CP2K-user] [CP2K:18018] dipole moment of optimized water   Rajendra Maharjan
• [CP2K-user] [CP2K:18018] non-periodic water box   Lucas Lodeiro
• [CP2K-user] [CP2K:18019] non-periodic water box   captain mus
• [CP2K-user] [CP2K:18021] Re: Temperature drift in polaron study   Marcella Iannuzzi
• [CP2K-user] [CP2K:18021] dipole moment of optimized water   Jürg Hutter
• [CP2K-user] [CP2K:18023] dipole moment of optimized water   Rajendra Maharjan
• [CP2K-user] [CP2K:18023] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18024] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18026] dipole moment of optimized water   Rajendra Maharjan
• [CP2K-user] [CP2K:18027] Re: Convergence failure and incorrect solvation energy with SCCS in cp2k-2022.1   Wiko Ann
• [CP2K-user] [CP2K:18028] Starting CP2K Simulations with different velocities   Imon Mandal
• [CP2K-user] [CP2K:18029] Re: Starting CP2K Simulations with different velocities   Marcella Iannuzzi
• [CP2K-user] [CP2K:18029] dipole moment of optimized water   Jürg Hutter
• [CP2K-user] [CP2K:18030] CP2K version 2022-1 simulation error.   Falonne NKOU
• [CP2K-user] [CP2K:18032] UKS and CPASSERT failed at qs_environment.F:1476   eitan eidelstein
• [CP2K-user] [CP2K:18033] Re: UKS and CPASSERT failed at qs_environment.F:1476   Matt Watkins
• [CP2K-user] [CP2K:18034] Re: UKS and CPASSERT failed at qs_environment.F:1476   eitan eidelstein
• [CP2K-user] [CP2K:18035] Re: UKS and CPASSERT failed at qs_environment.F:1476   Matt Watkins
• [CP2K-user] [CP2K:18036] Re: UKS and CPASSERT failed at qs_environment.F:1476   eitan eidelstein
• [CP2K-user] [CP2K:18037] Thoughts on the instability of HSE06+ADMM   Nicholas Winner
• [CP2K-user] [CP2K:18038] dipole moment of optimized water   Rajendra Maharjan
• [CP2K-user] [CP2K:18039] TDDFPT optimization: <full matrix> crash   Victor Volkov
• [CP2K-user] [CP2K:18040] Thoughts on the instability of HSE06+ADMM   Matt Watkins
• [CP2K-user] [CP2K:18041] CP2K compatible software for fitting classical MD force field parameters   Paolo Sebastiano Floris
• [CP2K-user] [CP2K:18042] RTX A4000 gpu ver cp2k installation   Sebastian Muraru
• [CP2K-user] [CP2K:18042] TDDFPT optimization: <full matrix> crash   Jürg Hutter
• [CP2K-user] [CP2K:18043] TDDFPT optimization: <full matrix> crash   Victor Volkov
• [CP2K-user] [CP2K:18045] Thoughts on the instability of HSE06+ADMM   Nicholas Winner
• [CP2K-user] [CP2K:18046] r2scan-3c   ma455... at gmail.com
• [CP2K-user] [CP2K:18046] r2scan-3c   Thomas Kühne
• [CP2K-user] [CP2K:18048] Re: RTX A4000 gpu ver cp2k installation   Alfio Lazzaro
• [CP2K-user] [CP2K:18049] Thoughts on the instability of HSE06+ADMM   Matt Watkins
• [CP2K-user] [CP2K:18050] Potential setting in the classical molecular dynamic in CP2K   elephant gogogo!
• [CP2K-user] [CP2K:18051] restart standard MTD from WT-MTD - error   Emma Rossi
• [CP2K-user] [CP2K:18051] Dipole moment print in Polarizable Classical MD   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18053] Dispersion corrected, Spin-component scaled Double Hybrid (DSD-DFT)   Paolo Sebastiano Floris
• [CP2K-user] [CP2K:18054] Dispersion corrected, Spin-component scaled Double Hybrid (DSD-DFT)   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:18054] Dipole moment print in Polarizable Classical MD   Jürg Hutter
• [CP2K-user] [CP2K:18056] CP2K - Program received signal SIGILL: Illegal instruction.   Михаил Зарудских
• [CP2K-user] [CP2K:18057] starting a AI MD simulation from minimised structure   jing liang
• [CP2K-user] [CP2K:18057] starting a AI MD simulation from minimised structure   DMITRII Drugov
• [CP2K-user] [CP2K:18059] starting a AI MD simulation from minimised structure   jing liang
• [CP2K-user] [CP2K:18059] starting a AI MD simulation from minimised structure   DMITRII Drugov
• [CP2K-user] [CP2K:18061] starting a AI MD simulation from minimised structure   jing liang
• [CP2K-user] [CP2K:18062] starting a AI MD simulation from minimised structure   Niharendu Choudhury
• [CP2K-user] [CP2K:18063] starting a AI MD simulation from minimised structure   jing liang
• [CP2K-user] [CP2K:18063] starting a AI MD simulation from minimised structure   DMITRII Drugov
• [CP2K-user] [CP2K:18064] Cholesky error message.   Falonne NKOU
• [CP2K-user] [CP2K:18066] SCF run NOT converged   eitan eidelstein
• [CP2K-user] [CP2K:18067] Units for NMR Shift   Ronald Cohen
• [CP2K-user] [CP2K:18067] SCF run NOT converged   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18069] SCF run NOT converged   eitan eidelstein
• [CP2K-user] [CP2K:18069] SCF run NOT converged   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18071] SCF run NOT converged   eitan eidelstein
• [CP2K-user] [CP2K:18071] SCF run NOT converged   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18073] SCF slow down after hundreds of steps   Dragoon
• [CP2K-user] [CP2K:18074] SCF run NOT converged   Jessie wang
• [CP2K-user] [CP2K:18075] Re: SCF run NOT converged   Matt Watkins
• [CP2K-user] [CP2K:18076] Re: Potential setting in the classical molecular dynamic in CP2K   Matt Watkins
• [CP2K-user] [CP2K:18077] https://groups.google.com/g/cp2k   Radmir Khisamov
• [CP2K-user] [CP2K:18078] Re: SCF run NOT converged   Jessie wang
• [CP2K-user] [CP2K:18079] Second generation Car–Parrinello molecular dynamics   DMITRII Drugov
• [CP2K-user] [CP2K:18079] https://groups.google.com/g/cp2k   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18081] Re: Second generation Car–Parrinello molecular dynamics   Marcella Iannuzzi
• [CP2K-user] [CP2K:18082] Re: restart standard MTD from WT-MTD - error   Marcella Iannuzzi
• [CP2K-user] [CP2K:18083] https://groups.google.com/g/cp2k   Radmir Khisamov
• [CP2K-user] [CP2K:18083] https://groups.google.com/g/cp2k   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18085] https://groups.google.com/g/cp2k   Radmir Khisamov
• [CP2K-user] [CP2K:18086] Yb:YAG crystal   alberto
• [CP2K-user] [CP2K:18087] Re: Yb:YAG crystal   Victor Volkov
• [CP2K-user] [CP2K:18088] Re: Yb:YAG crystal   alberto
• [CP2K-user] [CP2K:18088] https://groups.google.com/g/cp2k   Krack Matthias (PSI)
• [CP2K-user] [CP2K:18090] Re: Yb:YAG crystal   Victor Volkov
• [CP2K-user] [CP2K:18091] Re: Yb:YAG crystal   alberto
• [CP2K-user] [CP2K:18092] Re: Yb:YAG crystal   alberto
• [CP2K-user] [CP2K:18092] Re: Yb:YAG crystal   Victor Volkov
• [CP2K-user] [CP2K:18094] fluorescence wavelength by CP2K   Victor Volkov
• [CP2K-user] [CP2K:18094] Help for 2nd order CPMD   DMITRII Drugov
• [CP2K-user] [CP2K:18096] Help for cp2k minimization QMM simulation.   taiping zhou
• [CP2K-user] [CP2K:18097] On the large temperature fluctuation of proton water clusters running AIMD   'Mengxu Li (Mengxu)' via cp2k
• [CP2K-user] [CP2K:18098] Re: Help for 2nd order CPMD   Marcella Iannuzzi
• [CP2K-user] [CP2K:18099] Re: Help for cp2k minimization QMM simulation.   taiping zhou
• [CP2K-user] [CP2K:18100] QM/MM calculation aborted without any error message   yeguang fang
• [CP2K-user] [CP2K:18101] Re: Yb:YAG crystal   alberto
• [CP2K-user] [CP2K:18101] Re: Yb:YAG crystal   Victor Volkov
• [CP2K-user] [CP2K:18103] Not getting correct optimised geometry for Au(111) surface with ligands (BDT or DMBT)   Vikash Khokhar
• [CP2K-user] [CP2K:18104] Re: Not getting correct optimised geometry for Au(111) surface with ligands (BDT or DMBT)   Marcella Iannuzzi
• [CP2K-user] [CP2K:18105] Non-physical pressure behavior for non-local vdW functionals   Luke Gibson
• [CP2K-user] [CP2K:18106] Re: Not getting correct optimised geometry for Au(111) surface with ligands (BDT or DMBT)   Vikash Khokhar
• [CP2K-user] [CP2K:18107] Re: Not getting correct optimised geometry for Au(111) surface with ligands (BDT or DMBT)   Vikash Khokhar
• [CP2K-user] [CP2K:18107] Re: Help for 2nd order CPMD   DMITRII Drugov
• [CP2K-user] [CP2K:18109] Re: Not getting correct optimised geometry for Au(111) surface with ligands (BDT or DMBT)   Marcella Iannuzzi
• [CP2K-user] [CP2K:18110] Re: Not getting correct optimised geometry for Au(111) surface with ligands (BDT or DMBT)   Vikash Khokhar
• [CP2K-user] [CP2K:18111] Poisson solver issue for spin-unrestricted calculation of heme   'Lukas Krieger' via cp2k
• [CP2K-user] [CP2K:18112] GEO_OPT too long   Ednilsom Orestes
• [CP2K-user] [CP2K:18112] GEO_OPT too long   Augustin Bussy
• [CP2K-user] [CP2K:18114] GEO_OPT too long   Ednilsom Orestes
• [CP2K-user] [CP2K:18115] need help in TDDFPT   周子鉴
• [CP2K-user] [CP2K:18115] Poisson solver issue for spin-unrestricted calculation of heme   Jürg Hutter
• [CP2K-user] [CP2K:18116] Poisson solver issue for spin-unrestricted calculation of heme   'Lukas Krieger' via cp2k
• [CP2K-user] [CP2K:18117] Poisson solver issue for spin-unrestricted calculation of heme   Jürg Hutter
• [CP2K-user] [CP2K:18118] Poisson solver issue for spin-unrestricted calculation of heme   'Lukas Krieger' via cp2k
• [CP2K-user] [CP2K:18118] Non-physical pressure behavior for non-local vdW functionals   Jürg Hutter
• [CP2K-user] [CP2K:18120] fluorescence wavelength by CP2K   Jürg Hutter
• [CP2K-user] [CP2K:18122] Poisson solver issue for spin-unrestricted calculation of heme   'Lukas Krieger' via cp2k
• [CP2K-user] [CP2K:18122] fluorescence wavelength by CP2K   Victor Volkov
• [CP2K-user] [CP2K:18124] GEOMETRY wrong or EMAX_SPLINE too small!   elephant gogogo!
• [CP2K-user] [CP2K:18125] Minimum supercell size for periodic calculations   Eric Patterson

Last message date: Wed Nov 30 23:16:37 UTC 2022
Archived on: Wed Nov 30 23:16:41 UTC 2022

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