February 2023 Archives by subject

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Starting: Wed Feb 1 05:16:23 UTC 2023
Ending: Mon Feb 27 15:53:56 UTC 2023
Messages: 108

• [CP2K-user] [CP2K:18399] Geometry Optimization stops after 200 iterations   Kusum Kumari
• [CP2K-user] [CP2K:18400] Re: Geometry Optimization stops after 200 iterations   Nicholas Winner
• [CP2K-user] [CP2K:18401] Re: NEB-CI Distances rep too large   nat zip
• [CP2K-user] [CP2K:18402] Re: NEB-CI Distances rep too large   Marcella Iannuzzi
• [CP2K-user] [CP2K:18403] detecting nucleophilic attack plausibility   Grzegorz Wieczorek
• [CP2K-user] [CP2K:18404] Re: detecting nucleophilic attack plausibility   Grzegorz Wieczorek
• [CP2K-user] [CP2K:18405] DFT+U WARNING F:1456 "unphysical Mulliken charges"   du ling
• [CP2K-user] [CP2K:18406] Re: detecting nucleophilic attack plausibility   Grzegorz Wieczorek
• [CP2K-user] [CP2K:18407] Re: detecting nucleophilic attack plausibility   Tian Lu
• [CP2K-user] [CP2K:18408] Re: detecting nucleophilic attack plausibility   Grzegorz Wieczorek
• [CP2K-user] [CP2K:18409] Re: detecting nucleophilic attack plausibility   Tian Lu
• [CP2K-user] [CP2K:18409] Unit of Wannier spread   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18411] Inconsistent energy calculated by MD simulation and static calculation   yl z
• [CP2K-user] [CP2K:18411] Re: detecting nucleophilic attack plausibility   Grzegorz Wieczorek
• [CP2K-user] [CP2K:18411] Re: Unit of Wannier spread   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18413] SG-CPMD - Thermalisation problem   Simone Ritarossi
• [CP2K-user] [CP2K:18414] Electron Density cube size and Bader charge analysis   Hung Nguyen
• [CP2K-user] [CP2K:18415] Electron Density cube size and Bader charge analysis   Krack Matthias
• [CP2K-user] [CP2K:18415] Re: NEB-CI Distances rep too large   nat zip
• [CP2K-user] [CP2K:18417] Electron Density cube size and Bader charge analysis   Hung Nguyen
• [CP2K-user] [CP2K:18418] Prnting forces/stres tensors   Hossein Mirhosseini
• [CP2K-user] [CP2K:18419] Inconsistent dipole moment from PRINT and total density cube file   Chiahsin Chu
• [CP2K-user] [CP2K:18419] Re: Unit of Wannier spread   Jürg Hutter
• [CP2K-user] [CP2K:18420] Inconsistent dipole moment from PRINT and total density cube file   Jürg Hutter
• [CP2K-user] [CP2K:18422] Re: Prnting forces/stres tensors   Fabian
• [CP2K-user] [CP2K:18423] Error in restart   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18423] Re: SG-CPMD - Thermalisation problem   Marcella Iannuzzi
• [CP2K-user] [CP2K:18425] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Zac Smith
• [CP2K-user] [CP2K:18425] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Krack Matthias
• [CP2K-user] [CP2K:18426] Re: Unit of Wannier spread   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:18428] Possible to print one (big) stress file?   Pelayo Marín Villa
• [CP2K-user] [CP2K:18429] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Zac Smith
• [CP2K-user] [CP2K:18430] Re: SG-CPMD - Thermalisation problem   Simone Ritarossi
• [CP2K-user] [CP2K:18431] Re: SG-CPMD - Thermalisation problem   Simone Ritarossi
• [CP2K-user] [CP2K:18432] Classical molecular dynamics for isolated cluster with two positive charges   Junbo Lu
• [CP2K-user] [CP2K:18433] Possible to print one (big) stress file?   Krack Matthias
• [CP2K-user] [CP2K:18433] question about CP2K metadynamic potential energy   alh chin
• [CP2K-user] [CP2K:18434] Classical molecular dynamics for isolated cluster with two positive charges   Jürg Hutter
• [CP2K-user] [CP2K:18436] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Eric Patterson
• [CP2K-user] [CP2K:18436] Re: SG-CPMD - Thermalisation problem   Marcella Iannuzzi
• [CP2K-user] [CP2K:18438] Re: SG-CPMD - Thermalisation problem   Simone Ritarossi
• [CP2K-user] [CP2K:18439] Cp2k run-results-analysis   Havva Mehralitabar
• [CP2K-user] [CP2K:18439] vacuum level   ling chen
• [CP2K-user] [CP2K:18441] cell optimization of non orthogonal system   shamimul Ahsan
• [CP2K-user] [CP2K:18442] molden file with the information of unoccupied orbitals   Grzegorz Wieczorek
• [CP2K-user] [CP2K:18443] Re: Unit of Wannier spread   Jürg Hutter
• [CP2K-user] [CP2K:18443] Re: vacuum level   Matt Watkins
• [CP2K-user] [CP2K:18445] Excited state geometry optimization and wrong state   Simil Thomas
• [CP2K-user] [CP2K:18446] Running Cp2k in parallel using thread in a PC   Corrado Bacchiocchi
• [CP2K-user] [CP2K:18447] GAPW TDDFPT forces   eva.r.j.... at gmail.com
• [CP2K-user] [CP2K:18447] GAPW TDDFPT forces   Jürg Hutter
• [CP2K-user] [CP2K:18448] Inconsistent dipole moment from PRINT and total density cube file   Chiahsin Chu
• [CP2K-user] [CP2K:18450] GEN2-xTB Implementation/addition   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:18451] Re: How make FES   Nacho Sanz Martinez
• [CP2K-user] [CP2K:18452] Re: A way to get a binary of graph.popt ?   Nacho Sanz Martinez
• [CP2K-user] [CP2K:18453] Does the selection coordination type i.e., Cartesian or Fraction, have a certain impact on the structural optimization?   Hao Liu
• [CP2K-user] [CP2K:18454] GEN2-xTB Implementation/addition   Jürg Hutter
• [CP2K-user] [CP2K:18454] Re: A way to get a binary of graph.popt ?   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18456] Re: A way to get a binary of graph.popt ?   Nacho Sanz Martinez
• [CP2K-user] [CP2K:18457] fes.dat generation (docker)   Nacho Sanz Martinez
• [CP2K-user] [CP2K:18457] fes.dat generation (docker)   Krack Matthias
• [CP2K-user] [CP2K:18459] fes.dat generation (docker)   Nacho Sanz Martinez
• [CP2K-user] [CP2K:18460] Geometric optimization does not converge   z gao
• [CP2K-user] [CP2K:18461] COM drifting   Simone Ritarossi
• [CP2K-user] [CP2K:18461] fes.dat generation (docker)   Krack Matthias
• [CP2K-user] [CP2K:18463] Re: Geometric optimization does not converge   Marcella Iannuzzi
• [CP2K-user] [CP2K:18464] Re: COM drifting   Marcella Iannuzzi
• [CP2K-user] [CP2K:18465] fes.dat generation (docker)   Nacho Sanz Martinez
• [CP2K-user] [CP2K:18466] Re: COM drifting   Simone Ritarossi
• [CP2K-user] [CP2K:18467] Re: COM drifting   Simone Ritarossi
• [CP2K-user] [CP2K:18468] Re: COM drifting   Marcella Iannuzzi
• [CP2K-user] [CP2K:18469] Re: COM drifting   Simone Ritarossi
• [CP2K-user] [CP2K:18470] BS setting for spin polarized calculation   Moon Moon
• [CP2K-user] [CP2K:18471] SCCS Parameters: No change with Alpha and Beta   Logan Ward
• [CP2K-user] [CP2K:18472] Localize ion charge   Min-Sang Lee
• [CP2K-user] [CP2K:18473] Extract electron density contributed from a particular atom   Min-Sang Lee
• [CP2K-user] [CP2K:18473] SCCS Parameters: No change with Alpha and Beta   Krack Matthias
• [CP2K-user] [CP2K:18474] Excited state geometry optimization and wrong state   Jürg Hutter
• [CP2K-user] [CP2K:18475] Excited state geometry optimization and wrong state   SIMIL THOMAS
• [CP2K-user] [CP2K:18476] SCCS Parameters: No change with Alpha and Beta   Logan Ward
• [CP2K-user] [CP2K:18478] Modelling Graphite Rod   Kusum Kumari
• [CP2K-user] [CP2K:18479] Restraint Unit   Yuqing Fu
• [CP2K-user] [CP2K:18480] How to do AIMD using SGCP method?   Moon Yue
• [CP2K-user] [CP2K:18481] implicit solvation model calculation was much slower than the explicit solvation model   Jessie wang
• [CP2K-user] [CP2K:18482] implicit solvation model calculation was much slower than the explicit solvation model   Krack Matthias
• [CP2K-user] [CP2K:18482] Segmentation fault when use ROKS   Yike Huang
• [CP2K-user] [CP2K:18484] implicit solvation model calculation was much slower than the explicit solvation model   Jessie wang
• [CP2K-user] [CP2K:18484] Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18485] Re: Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:18485] Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE   Augustin Bussy
• [CP2K-user] [CP2K:18486] implicit solvation model calculation was much slower than the explicit solvation model   Krack Matthias
• [CP2K-user] [CP2K:18487] Re: Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18488] Something wrong with TDDFT by CP2K version 9.1 using PBE0+HSE   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18489] setting non-periodic QM/MM   Dragoon
• [CP2K-user] [CP2K:18490] input file for implicit solvent model   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18491] Re: input file for implicit solvent model   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18492] Warning from PBE0+HSE method   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:18493] Fail to compile SIRIUS by toolchain in WSL Ubuntu 20.04 LTS   ahxb
• [CP2K-user] [CP2K:18494] Re: Warning from PBE0+HSE method   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:18495] Bug in graph (.ssmp, .psmp)   Dobromir A Kalchevski
• [CP2K-user] [CP2K:18496] TPSS not implemented with LSD. Use the LIBXC version * * | instead.   GARIMA
• [CP2K-user] [CP2K:18496] TPSS not implemented with LSD. Use the LIBXC version * * | instead.   Jürg Hutter
• [CP2K-user] [CP2K:18497] Warning from PBE0+HSE method   Jürg Hutter
• [CP2K-user] [CP2K:18498] Segmentation fault when use ROKS   Jürg Hutter
• [CP2K-user] [CP2K:18500] cubecruncher under CP2K 2023.1   Victor Volkov
• [CP2K-user] [CP2K:18501] Re: cubecruncher under CP2K 2023.1   Marcella Iannuzzi
• [CP2K-user] [CP2K:18501] Re: cubecruncher under CP2K 2023.1   Victor Volkov
• [CP2K-user] [CP2K:18502] Re: cubecruncher under CP2K 2023.1   Victor Volkov

Last message date: Mon Feb 27 15:53:56 UTC 2023
Archived on: Mon Feb 27 15:54:13 UTC 2023

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