July 2023 Archives by subject

• Messages sorted by: [ thread ] [ author ] [ date ]
• More info on this list...

Starting: Mon Jul 3 06:32:28 UTC 2023
Ending: Mon Jul 31 22:10:24 UTC 2023
Messages: 126

• [CP2K-user] [CP2K:19045] Higher cut-off (>280Ry) run interruptions   qinia... at gmail.com
• [CP2K-user] [CP2K:19045] Higher cut-off (>280Ry) run interruptions   Krack Matthias
• [CP2K-user] [CP2K:19046] Convergence problem transition metal oxide   Diego López
• [CP2K-user] [CP2K:19046] Convergence problem transition metal oxide   Diego López
• [CP2K-user] [CP2K:19047] Re: TiO2 slab not converging   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19048] Re: Convergence problem transition metal oxide   Marcella Iannuzzi
• [CP2K-user] [CP2K:19049] Re: Convergence problem transition metal oxide   Diego López
• [CP2K-user] [CP2K:19050] Re: Convergence problem transition metal oxide   Marcella Iannuzzi
• [CP2K-user] [CP2K:19051] Re: Convergence problem transition metal oxide   Diego López
• [CP2K-user] [CP2K:19051] Unit conversion for PW_CUTOFF   Jibiao Li
• [CP2K-user] [CP2K:19052] plumed and opes problems   Nacho Sanz Martinez
• [CP2K-user] [CP2K:19052] plumed version.   Nacho Sanz Martinez
• [CP2K-user] [CP2K:19052] Unit conversion for PW_CUTOFF   Lucas Lodeiro
• [CP2K-user] [CP2K:19054] Spin specific constraints in CDFT   Kuntal Ghosh
• [CP2K-user] [CP2K:19055] The scf can not be converged for magnetic FeP slab   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:19056] Re: The scf can not be converged for magnetic FeP slab   Marcella Iannuzzi
• [CP2K-user] [CP2K:19057] Unexpected 0D wavelet errors at large vacuum   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19058] Re: Spin specific constraints in CDFT   uca... at ucl.ac.uk
• [CP2K-user] [CP2K:19058] Unexpected 0D wavelet errors at large vacuum   Jürg Hutter
• [CP2K-user] [CP2K:19060] Unexpected 0D wavelet errors at large vacuum   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19060] Unexpected 0D wavelet errors at large vacuum   Jürg Hutter
• [CP2K-user] [CP2K:19062] Unexpected 0D wavelet errors at large vacuum   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19063] Re: The scf can not be converged for magnetic FeP slab   'Janson Shi' via cp2k
• [CP2K-user] [CP2K:19064] Unexpected 0D wavelet errors at large vacuum   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19064] Unexpected 0D wavelet errors at large vacuum   Jürg Hutter
• [CP2K-user] [CP2K:19066] Unexpected 0D wavelet errors at large vacuum   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19067] Unexpected 0D wavelet errors at large vacuum   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19068] Obtaining the Wannier Hamiltonian from CP2K   Diego López
• [CP2K-user] [CP2K:19069] Ehrenfest dynamics, inconsistent results from versions 9.1 and 2023.1   Natalia K
• [CP2K-user] [CP2K:19069] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19069] graph compilation   Krack Matthias
• [CP2K-user] [CP2K:19070] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19071] graph compilation   Krack Matthias
• [CP2K-user] [CP2K:19072] graph compilation   Victor Volkov
• [CP2K-user] [CP2K:19074] LiMnO2 isolated cluster   Victor Volkov
• [CP2K-user] [CP2K:19075] MIN_DISP keyword for Metadynamics   Alex Brown
• [CP2K-user] [CP2K:19076] Re: Visualization of negative frequencies   'RASHMI BRAHMA' via cp2k
• [CP2K-user] [CP2K:19077] thermal equilibration in cp2k   Shweta
• [CP2K-user] [CP2K:19078] Aboult &LOCALIZE and &WANNIER90   Diego López
• [CP2K-user] [CP2K:19078] Re: MIN_DISP keyword for Metadynamics   Marcella Iannuzzi
• [CP2K-user] [CP2K:19078] thermal equilibration in cp2k   "Thomas D. Kühne"
• [CP2K-user] [CP2K:19080] Re: Ehrenfest dynamics, inconsistent results from versions 9.1 and 2023.1   Guillaume Le Breton
• [CP2K-user] [CP2K:19080] thermal equilibration in cp2k   shweta logon
• [CP2K-user] [CP2K:19081] Re: Visualization of negative frequencies   Victor Volkov
• [CP2K-user] [CP2K:19083] Re: Visualization of negative frequencies   'RASHMI BRAHMA' via cp2k
• [CP2K-user] [CP2K:19083] Re: Visualization of negative frequencies   Victor Volkov
• [CP2K-user] [CP2K:19084] LiMnO2 isolated cluster   Krack Matthias
• [CP2K-user] [CP2K:19085] LiMnO2 isolated cluster   Victor Volkov
• [CP2K-user] [CP2K:19085] thermal equilibration in cp2k   "Thomas D. Kühne"
• [CP2K-user] [CP2K:19086] LiMnO2 isolated cluster   Krack Matthias
• [CP2K-user] [CP2K:19087] LiMnO2 isolated cluster   Victor Volkov
• [CP2K-user] [CP2K:19089] Re: MIN_DISP keyword for Metadynamics   Alex Brown
• [CP2K-user] [CP2K:19090] A sharp rise in potential energy occurs after restarting AIMD   'Mengxu Li (Mengxu)' via cp2k
• [CP2K-user] [CP2K:19090] LiMnO2 isolated cluster   Victor Volkov
• [CP2K-user] [CP2K:19092] Re: A sharp rise in potential energy occurs after restarting AIMD   'Mengxu Li (Mengxu)' via cp2k
• [CP2K-user] [CP2K:19093] CPASSERT failed Error during Metadynamics simulation   Raghav
• [CP2K-user] [CP2K:19094] AIMD run query   Vahiya Mitanshu
• [CP2K-user] [CP2K:19094] Re: Spin specific constraints in CDFT   Kuntal Ghosh
• [CP2K-user] [CP2K:19096] AIMD run query   Krack Matthias
• [CP2K-user] [CP2K:19096] Re: Ehrenfest dynamics, inconsistent results from versions 9.1 and 2023.1   Natalia K
• [CP2K-user] [CP2K:19097] AIMD run query   Vahiya Mitanshu
• [CP2K-user] [CP2K:19099] Re: CPASSERT failed Error during Metadynamics simulation   Marcella Iannuzzi
• [CP2K-user] [CP2K:19100] About &LOCALIZE section   Diego López
• [CP2K-user] [CP2K:19101] No agreement between the LR and RT absorption spectra   Natalia K
• [CP2K-user] [CP2K:19101] No agreement between the LR and RT absorption spectra   Victor Volkov
• [CP2K-user] [CP2K:19103] Re: No agreement between the LR and RT absorption spectra   Beliz Sertcan
• [CP2K-user] [CP2K:19104] Re: No agreement between the LR and RT absorption spectra   Natalia K
• [CP2K-user] [CP2K:19105] Re: CPASSERT failed Error during Metadynamics simulation   Raghav
• [CP2K-user] [CP2K:19106] Problem with CP2K running AIMD   Tieyuan Bian
• [CP2K-user] [CP2K:19107] diamond with TC-LRC + ADMM very slow   Martin Konôpka
• [CP2K-user] [CP2K:19108] Re: diamond with TC-LRC + ADMM very slow   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:19108] Re: diamond with TC-LRC + ADMM very slow   Martin Konôpka
• [CP2K-user] [CP2K:19110] Calculation of lennard jonnes interaction parameter   shamimul Ahsan
• [CP2K-user] [CP2K:19110] Re: diamond with TC-LRC + ADMM very slow   Krack Matthias
• [CP2K-user] [CP2K:19111] Calculation of lennard jonnes interaction parameter   Victor Volkov
• [CP2K-user] [CP2K:19113] Re: diamond with TC-LRC + ADMM very slow   Martin Konôpka
• [CP2K-user] [CP2K:19113] Re: Ehrenfest dynamics, inconsistent results from versions 9.1 and 2023.1   Guillaume Le Breton
• [CP2K-user] [CP2K:19115] Re: diamond with TC-LRC + ADMM very slow   S Ling
• [CP2K-user] [CP2K:19115] Re: diamond with TC-LRC + ADMM very slow   Augustin Bussy
• [CP2K-user] [CP2K:19116] Re: diamond with TC-LRC + ADMM very slow   Martin Konôpka
• [CP2K-user] [CP2K:19118] HARSHFELD charges on sodium chloride   Neha
• [CP2K-user] [CP2K:19119] Fixed atoms in geometry optimization   Dune André
• [CP2K-user] [CP2K:19120] Re: Fixed atoms in geometry optimization   fabia... at gmail.com
• [CP2K-user] [CP2K:19121] Query Regarding Visualization of PBC Behavior in CP2K AIMD Simulation   'SUBHASISH MALLICK' via cp2k
• [CP2K-user] [CP2K:19122] Re: Query Regarding Visualization of PBC Behavior in CP2K AIMD Simulation   Marcella Iannuzzi
• [CP2K-user] [CP2K:19123] Re: Query Regarding Visualization of PBC Behavior in CP2K AIMD Simulation   'SUBHASISH MALLICK' via cp2k
• [CP2K-user] [CP2K:19124] Re: Query Regarding Visualization of PBC Behavior in CP2K AIMD Simulation   Marcella Iannuzzi
• [CP2K-user] [CP2K:19125] Re: Fixed atoms in geometry optimization   Dune André
• [CP2K-user] [CP2K:19125] Re: Fixed atoms in geometry optimization   Martin Konôpka
• [CP2K-user] [CP2K:19127] Re: Fixed atoms in geometry optimization   Dune André
• [CP2K-user] [CP2K:19128] Calculation of lennard jonnes interaction parameter   shamimul Ahsan
• [CP2K-user] [CP2K:19128] Calculation of lennard jonnes interaction parameter   Victor Volkov
• [CP2K-user] [CP2K:19130] Error in PW_DFT with SIRIUS in v2023.1   Phillips Hutchison
• [CP2K-user] [CP2K:19130] Error in PW_DFT with SIRIUS in v2023.1   Jürg Hutter
• [CP2K-user] [CP2K:19132] Error during PDOS calculation   Diego López
• [CP2K-user] [CP2K:19133] RPMD simulations with PILE thermostat   liu xiangyang
• [CP2K-user] [CP2K:19134] Titanium dioxide calculation energy error   DUAN jiakang
• [CP2K-user] [CP2K:19135] How to choose the R_Cutoff value for VDW correction   Dhritismita Sarma
• [CP2K-user] [CP2K:19136] Crash in combining D3_EXCLUDE_KIND and .xyz reading   'Niccolò Bancone' via cp2k
• [CP2K-user] [CP2K:19137] Souce to Learn Classical MD Simulation   Sucharita Giri
• [CP2K-user] [CP2K:19138] CP2k QMMM GPU Accuracy   Sebastian Muraru
• [CP2K-user] [CP2K:19138] Crash in combining D3_EXCLUDE_KIND and .xyz reading   Jürg Hutter
• [CP2K-user] [CP2K:19139] Problems regarding visualisation of energy density cube file in VMD   Arka Prava Sarkar
• [CP2K-user] [CP2K:19140] Restarting a NEB calculation   Anupriya Nyayban
• [CP2K-user] [CP2K:19142] When to use LSD option?   Niharendu Choudhury
• [CP2K-user] [CP2K:19143] CP2k result correctness check for H2O-256, H2O-dft-ls.NREP4 benchmark dataset   Akash Mishra
• [CP2K-user] [CP2K:19144] Crash in combining D3_EXCLUDE_KIND and .xyz reading   'Niccolò Bancone' via cp2k
• [CP2K-user] [CP2K:19144] When to use LSD option?   Martin Konôpka
• [CP2K-user] [CP2K:19146] Convergence of W-BCC   Marcelo Albuquerque
• [CP2K-user] [CP2K:19147] Re: Convergence of W-BCC   fabia... at gmail.com
• [CP2K-user] [CP2K:19147] Re: Convergence of W-BCC   Marcelo Albuquerque
• [CP2K-user] [CP2K:19149] CP2K version 2023.2 released   Ole Schütt
• [CP2K-user] [CP2K:19149] Open shell G0W0 HOMO-LUMO Gaps   TGT Goswa
• [CP2K-user] [CP2K:19151] Re: GEMC module does not keep stable liquid and vapor phases for water   'sing... at umn.edu' via cp2k
• [CP2K-user] [CP2K:19152] Re: Souce to Learn Classical MD Simulation   'sing... at umn.edu' via cp2k
• [CP2K-user] [CP2K:19153] Re: Aimd Simulation Error   'sing... at umn.edu' via cp2k
• [CP2K-user] [CP2K:19154] Re: GEMC module does not keep stable liquid and vapor phases for water   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:19155] Re: GEMC module does not keep stable liquid and vapor phases for water   'sing... at umn.edu' via cp2k
• [CP2K-user] [CP2K:19156] Re: GEMC module does not keep stable liquid and vapor phases for water   'sing... at umn.edu' via cp2k
• [CP2K-user] [CP2K:19157] Re: GEMC module does not keep stable liquid and vapor phases for water   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:19157] When to use LSD option?   Niharendu Choudhury
• [CP2K-user] [CP2K:19158] CP2k result correctness check for H2O-256, H2O-dft-ls.NREP4 benchmark dataset   Akash Mishra
• [CP2K-user] [CP2K:19159] When to use LSD option?   Matt Watkins
• [CP2K-user] [CP2K:19160] Visuallizing Spin Density of the Constrained DFT Calculation   tim huang
• [CP2K-user] [CP2K:19161] Re: Visuallizing Spin Density of the Constrained DFT Calculation   Matt Watkins
• [CP2K-user] [CP2K:19162] Re: GEMC module does not keep stable liquid and vapor phases for water   'sing... at umn.edu' via cp2k

Last message date: Mon Jul 31 22:10:24 UTC 2023
Archived on: Mon Jul 31 22:10:32 UTC 2023

• Messages sorted by: [ thread ] [ author ] [ date ]
• More info on this list...