June 2022 Archives by subject

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Starting: Wed Jun 1 09:58:42 UTC 2022
Ending: Thu Jun 30 15:24:33 UTC 2022
Messages: 201

• [CP2K-user] [CP2K:17065] generating molecular configurations with TMC   fsai... at gmail.com
• [CP2K-user] [CP2K:17065] timeset and timestop subroutines in CP2K   Margherita
• [CP2K-user] [CP2K:17065] timeset and timestop subroutines in CP2K   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17067] Density of states with k-points in CP2K   Nicholas Winner
• [CP2K-user] [CP2K:17068] default Force Units   Victor Volkov
• [CP2K-user] [CP2K:17069] Review over level of theory accuracy for non-aqueous systems on CP2K   fabbe... at gmail.com
• [CP2K-user] [CP2K:17070] Re: Issue with Voronoi & Au Nanoparticle   Sam Broderick
• [CP2K-user] [CP2K:17071] Re: Density of states with k-points in CP2K   Sam Broderick
• [CP2K-user] [CP2K:17072] Re: Time requirement to conduct a simple simulation   Sam Broderick
• [CP2K-user] [CP2K:17073] Re: Density of states with k-points in CP2K   Nicholas Winner
• [CP2K-user] [CP2K:17074] Re: Density of states with k-points in CP2K   Marcella Iannuzzi
• [CP2K-user] [CP2K:17075] Re: Using toolchain when installing ELPA, there is an error   Sam Broderick
• [CP2K-user] [CP2K:17075] Using toolchain when installing ELPA, there is an error   Anton Lytvynenko
• [CP2K-user] [CP2K:17076] Practicality and reliability of hybrid functional for PBC calculations   Mostafa Abedi
• [CP2K-user] [CP2K:17078] graph.popt tool for metadynamics   Laura Bonometti
• [CP2K-user] [CP2K:17078] Practicality and reliability of hybrid functional for PBC calculations   Jürg Hutter
• [CP2K-user] [CP2K:17080] Re: default Force Units   Matt Watkins
• [CP2K-user] [CP2K:17080] Re: default Force Units   Victor Volkov
• [CP2K-user] [CP2K:17082] Practicality and reliability of hybrid functional for PBC calculations   Mostafa Abedi
• [CP2K-user] [CP2K:17083] Re: graph.popt tool for metadynamics   Marcella Iannuzzi
• [CP2K-user] [CP2K:17084] Re: graph.popt tool for metadynamics   Laura Bonometti
• [CP2K-user] [CP2K:17085] Calculate Hessian matrix of an instantaneous configuration of a molecule   Andy
• [CP2K-user] [CP2K:17086] Generating BQB formatted cube files through CP2K   Matthew Graneri
• [CP2K-user] [CP2K:17087] Re: Ar Basis sets   Matthew Graneri
• [CP2K-user] [CP2K:17088] Running Cp2k in parallel using thread in a PC   Matthew Graneri
• [CP2K-user] [CP2K:17089] Re: graph.popt tool for metadynamics   Marcella Iannuzzi
• [CP2K-user] [CP2K:17090] Re: Density of states with k-points in CP2K   Nicholas Winner
• [CP2K-user] [CP2K:17091] When to stop a metadynamics in cp2k?   Robert
• [CP2K-user] [CP2K:17092] Calculate Hessian matrix of an instantaneous configuration of a molecule   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17092] Re: When to stop a metadynamics in cp2k?   Marcella Iannuzzi
• [CP2K-user] [CP2K:17094] Re: Generating BQB formatted cube files through CP2K   Sam Broderick
• [CP2K-user] [CP2K:17095] Re: Generating BQB formatted cube files through CP2K   Matthew Graneri
• [CP2K-user] [CP2K:17096] Re: Generating BQB formatted cube files through CP2K   Sam Broderick
• [CP2K-user] [CP2K:17097] Re: CP2K tutorial for biochemical systems   Sam Broderick
• [CP2K-user] [CP2K:17098] Re: CP2K installation   Sam Broderick
• [CP2K-user] [CP2K:17099] parallelisation in CP2K modules   Margherita
• [CP2K-user] [CP2K:17099] parallelisation in CP2K modules   Augustin Bussy
• [CP2K-user] [CP2K:17101] Re: Density of states with k-points in CP2K   Nicholas Winner
• [CP2K-user] [CP2K:17102] "Fastest" AIMD simulation settings/parameters   ASSIDUO Network
• [CP2K-user] [CP2K:17103] Comparison between set initial temperature and temperature calculated from velocities   mto
• [CP2K-user] [CP2K:17103] Re: CP2K installation   Havva Mehralitabar
• [CP2K-user] [CP2K:17105] Re: Density of states with k-points in CP2K   Marcella Iannuzzi
• [CP2K-user] [CP2K:17106] Re: Density of states with k-points in CP2K   Matt Watkins
• [CP2K-user] [CP2K:17106] Re: Density of states with k-points in CP2K   Nicholas Winner
• [CP2K-user] [CP2K:17108] Re: Density of states with k-points in CP2K   Matt Watkins
• [CP2K-user] [CP2K:17109] Re: Density of states with k-points in CP2K   Matt Watkins
• [CP2K-user] [CP2K:17110] Re: Comparison between set initial temperature and temperature calculated from velocities   Marcella Iannuzzi
• [CP2K-user] [CP2K:17111] Error after switching off the wfn output   yueda wang
• [CP2K-user] [CP2K:17112] Question about poisson solver in cp2k   Alex Brown
• [CP2K-user] [CP2K:17112] Question about poisson solver in cp2k   Anna Hehn
• [CP2K-user] [CP2K:17113] CPASSERT failed when trying to restart AIMD with periodic efield   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:17115] CPASSERT failed when trying to restart AIMD with periodic efield   Matt Watkins
• [CP2K-user] [CP2K:17115] Error after switching off the wfn output   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17116] CPASSERT failed when trying to restart AIMD with periodic efield   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:17118] metadynamics for H2, wrong curve   Laura Bonometti
• [CP2K-user] [CP2K:17119] Re: metadynamics for H2, wrong curve   Marcella Iannuzzi
• [CP2K-user] [CP2K:17120] Re: metadynamics for H2, wrong curve   Laura Bonometti
• [CP2K-user] [CP2K:17121] Question about poisson solver in cp2k   Alex Brown
• [CP2K-user] [CP2K:17122] Question about poisson solver in cp2k   Mostafa Abedi
• [CP2K-user] [CP2K:17122] Question about poisson solver in cp2k   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17123] Question about poisson solver in cp2k   Mostafa Abedi
• [CP2K-user] [CP2K:17124] Question about poisson solver in cp2k   Anna Hehn
• [CP2K-user] [CP2K:17126] Energy differences when a molecule with a dipole moment is moved through a PBC   alex van der waals
• [CP2K-user] [CP2K:17127] Re: Energy differences when a molecule with a dipole moment is moved through a PBC   alex van der waals
• [CP2K-user] [CP2K:17128] Re: Comparison between set initial temperature and temperature calculated from velocities   松尾拓郎
• [CP2K-user] [CP2K:17128] Re: Energy differences when a molecule with a dipole moment is moved through a PBC   Matt Watkins
• [CP2K-user] [CP2K:17130] Re: Comparison between set initial temperature and temperature calculated from velocities   Marcella Iannuzzi
• [CP2K-user] [CP2K:17131] Re: Energy differences when a molecule with a dipole moment is moved through a PBC   alex van der waals
• [CP2K-user] [CP2K:17132] Re: Bulk water MD, PM6-FM and full PBC   Ruel
• [CP2K-user] [CP2K:17133] Re: Energy differences when a molecule with a dipole moment is moved through a PBC   Marcella Iannuzzi
• [CP2K-user] [CP2K:17134] Re: "Fastest" AIMD simulation settings/parameters   ASSIDUO Network
• [CP2K-user] [CP2K:17135] Re: "Fastest" AIMD simulation settings/parameters   Nicholas Winner
• [CP2K-user] [CP2K:17135] Re: Comparison between set initial temperature and temperature calculated from velocities   松尾拓郎
• [CP2K-user] [CP2K:17137] COM Drift in Droplet Thermolysis   Daniel Depew
• [CP2K-user] [CP2K:17138] Re: "Fastest" AIMD simulation settings/parameters   Lenard Carroll
• [CP2K-user] [CP2K:17138] Re: Comparison between set initial temperature and temperature calculated from velocities   Marcella Iannuzzi
• [CP2K-user] [CP2K:17140] Re: "Fastest" AIMD simulation settings/parameters   Marcella Iannuzzi
• [CP2K-user] [CP2K:17140] Re: "Fastest" AIMD simulation settings/parameters   Lenard Carroll
• [CP2K-user] [CP2K:17141] Re: "Fastest" AIMD simulation settings/parameters   Jürg Hutter
• [CP2K-user] [CP2K:17142] Re: "Fastest" AIMD simulation settings/parameters   Lenard Carroll
• [CP2K-user] [CP2K:17144] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Sam Broderick
• [CP2K-user] [CP2K:17145] Re: "Fastest" AIMD simulation settings/parameters   Sam Broderick
• [CP2K-user] [CP2K:17145] Re: "Fastest" AIMD simulation settings/parameters   Lenard Carroll
• [CP2K-user] [CP2K:17147] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Sam Broderick
• [CP2K-user] [CP2K:17148] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Sam Broderick
• [CP2K-user] [CP2K:17148] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17150] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Jürg Hutter
• [CP2K-user] [CP2K:17150] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Sam Broderick
• [CP2K-user] [CP2K:17152] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Sam Broderick
• [CP2K-user] [CP2K:17152] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Jürg Hutter
• [CP2K-user] [CP2K:17154] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Sam Broderick
• [CP2K-user] [CP2K:17155] cutoff test didn't converged   LEI CHEN
• [CP2K-user] [CP2K:17156] cutoff test didn't converged   Anna Hehn
• [CP2K-user] [CP2K:17156] Relation between cell size and computational time/required memory   Mostafa Abedi
• [CP2K-user] [CP2K:17158] cutoff test didn't converged   bty038 at gmail.com
• [CP2K-user] [CP2K:17158] Re: Relation between cell size and computational time/required memory   Sam Broderick
• [CP2K-user] [CP2K:17159] Re: "Fastest" AIMD simulation settings/parameters   Jürg Hutter
• [CP2K-user] [CP2K:17160] Re: Comparison between set initial temperature and temperature calculated from velocities   松尾拓郎
• [CP2K-user] [CP2K:17162] Re: Relation between cell size and computational time/required memory   Mostafa Abedi
• [CP2K-user] [CP2K:17163] NEL value for Oxygen   GARIMA
• [CP2K-user] [CP2K:17163] NEL value for Oxygen   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17165] REFERENCE_FUNCTIONAL for B97M-V   Mostafa Abedi
• [CP2K-user] [CP2K:17166] Re: COM Drift in Droplet Thermolysis   Marcella Iannuzzi
• [CP2K-user] [CP2K:17167] TDDFPT: origin of the {x,y,z} components   Victor Volkov
• [CP2K-user] [CP2K:17168] cutoff test didn't converged   Sam Broderick
• [CP2K-user] [CP2K:17169] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Sam Broderick
• [CP2K-user] [CP2K:17170] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Marcella Iannuzzi
• [CP2K-user] [CP2K:17170] TDDFPT: origin of the {x, y, z} components   Anna Hehn
• [CP2K-user] [CP2K:17172] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle   Sam Broderick
• [CP2K-user] [CP2K:17173] Convergence cutoff for Wannier localisation   Rajorshi Chattopadhyay
• [CP2K-user] [CP2K:17173] Problem with 2nd generation CPMD   Onofrio Tau
• [CP2K-user] [CP2K:17174] TDDFPT: origin of the {x, y, z} components   Victor Volkov
• [CP2K-user] [CP2K:17176] DFT(M062X)-MD energy conservation problem   Бранислав Миловановић
• [CP2K-user] [CP2K:17177] cutoff test didn't converged   Lucas Lodeiro
• [CP2K-user] [CP2K:17177] Re: DFT(M062X)-MD energy conservation problem   Matt Watkins
• [CP2K-user] [CP2K:17178] DFT(M062X)-MD energy conservation problem   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17180] DFT(M062X)-MD energy conservation problem   Sam Broderick
• [CP2K-user] [CP2K:17181] Re: Problem with 2nd generation CPMD   Sam Broderick
• [CP2K-user] [CP2K:17182] DFT(M062X)-MD energy conservation problem   Jürg Hutter
• [CP2K-user] [CP2K:17182] Re: Convergence cutoff for Wannier localisation   Sam Broderick
• [CP2K-user] [CP2K:17184] Re: Problem with 2nd generation CPMD   Onofrio Tau
• [CP2K-user] [CP2K:17185] Re: Problem with 2nd generation CPMD   Marcella Iannuzzi
• [CP2K-user] [CP2K:17186] AIMD - average adsorption energies   Alexandra Dávila
• [CP2K-user] [CP2K:17187] CP2K SCF taking longer after each successive   Matthew Graneri
• [CP2K-user] [CP2K:17187] Re: AIMD - average adsorption energies   Sam Broderick
• [CP2K-user] [CP2K:17188] DFT(M062X)-MD energy conservation problem   Бранислав Миловановић
• [CP2K-user] [CP2K:17188] What parameters can cp2k calculate to measure and compare the strength of interactions between different atoms in a melt?   Sun Yiwei
• [CP2K-user] [CP2K:17189] Re: CP2K SCF taking longer after each successive   Marcella Iannuzzi
• [CP2K-user] [CP2K:17190] Reg pdos   Anjali ganai
• [CP2K-user] [CP2K:17191] Re: CP2K SCF taking longer after each successive   Matthew Graneri
• [CP2K-user] [CP2K:17192] Re: CP2K SCF taking longer after each successive   Marcella Iannuzzi
• [CP2K-user] [CP2K:17193] Bulk water MD, PM6-FM and full PBC   Thomas Kühne
• [CP2K-user] [CP2K:17193] Hi there   LEI CHEN
• [CP2K-user] [CP2K:17195] Hi there   Anna Hehn
• [CP2K-user] [CP2K:17195] SG-CPMD/cons. Q   Alexandra Dávila
• [CP2K-user] [CP2K:17197] print density_fitting result in a file   Emma Rossi
• [CP2K-user] [CP2K:17198] Transition metal oxide SCF Convergence   'Börries von Seggern' via cp2k
• [CP2K-user] [CP2K:17198] Transition metal oxide SCF Convergence   Nicholas Winner
• [CP2K-user] [CP2K:17199] Bulk water MD, PM6-FM and full PBC   Ivan Gladich
• [CP2K-user] [CP2K:17201] Understanding the &BS section   ASSIDUO Network
• [CP2K-user] [CP2K:17201] Understanding the &BS section   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17202] Epsilon and sigma values   Upasana Nath
• [CP2K-user] [CP2K:17204] Understanding the &BS section   ASSIDUO Network
• [CP2K-user] [CP2K:17204] Understanding the &BS section   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17205] Epsilon and sigma values   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17207] Best practices for large non periodic molecules   Marco Severi
• [CP2K-user] [CP2K:17208] Best practices for large non periodic molecules   Anna Hehn
• [CP2K-user] [CP2K:17208] CPASSERT error in reftraj MD   scott... at gmail.com
• [CP2K-user] [CP2K:17210] Best practices for large non periodic molecules   Marco Severi
• [CP2K-user] [CP2K:17211] Epsilon and sigma values   Upasana Nath
• [CP2K-user] [CP2K:17211] What is the expected speedup by using GPU for CP2k   Yushui Tong
• [CP2K-user] [CP2K:17213] CPASSERT error in reftraj MD   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17213] GFN-xTB organosilicon interactions   fabbe... at gmail.com
• [CP2K-user] [CP2K:17214] Epsilon and sigma values   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17215] GFN-xTB organosilicon interactions   Anna Hehn
• [CP2K-user] [CP2K:17217] CPASSERT error in reftraj MD   scott... at gmail.com
• [CP2K-user] [CP2K:17217] Epsilon and sigma values   Upasana Nath
• [CP2K-user] [CP2K:17219] Epsilon and sigma values   Upasana Nath
• [CP2K-user] [CP2K:17219] number of CPUs in BAND calculation   Geng Sun
• [CP2K-user] [CP2K:17221] Epsilon and sigma values   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17221] Re: What is the expected speedup by using GPU for CP2k   Ole Schütt
• [CP2K-user] [CP2K:17223] Re: SG-CPMD/cons. Q   Marcella Iannuzzi
• [CP2K-user] [CP2K:17224] Best practices for large non periodic molecules   Matt Watkins
• [CP2K-user] [CP2K:17225] Advice for ELPA best use   Xavier Bidault
• [CP2K-user] [CP2K:17226] Advice for ELPA best use   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17226] Re: CP2K SCF taking longer after each successive   Matthew Graneri
• [CP2K-user] [CP2K:17228] Best practices for large non periodic molecules   Marco Severi
• [CP2K-user] [CP2K:17229] How to find MEP from metadynamics output?   Robert
• [CP2K-user] [CP2K:17229] Installing SIRIUS problem   Mrinmoy Mandal
• [CP2K-user] [CP2K:17229] SIRIUS installing problem   Mrinmoy Mandal
• [CP2K-user] [CP2K:17230] total force calculated with cp2k not zero   Andy
• [CP2K-user] [CP2K:17231] Re: SIRIUS installing problem   Matt Watkins
• [CP2K-user] [CP2K:17232] Re: SG-CPMD/cons. Q   Alexandra Dávila
• [CP2K-user] [CP2K:17233] Re: SG-CPMD/cons. Q   Marcella Iannuzzi
• [CP2K-user] [CP2K:17234] Re: Problem with 2nd generation CPMD   Onofrio Tau
• [CP2K-user] [CP2K:17235] GEN2-xTB Implementation/addition   mdsimula... at gmail.com
• [CP2K-user] [CP2K:17236] Re: Band Structure Sets with cp2k_bs2csv.py   Anjali ganai
• [CP2K-user] [CP2K:17237] "derivative bigger than 2 not implemented" in TDDFT calculations   李文珂
• [CP2K-user] [CP2K:17237] Re: Band Structure Sets with cp2k_bs2csv.py   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17238] Re: Band Structure Sets with cp2k_bs2csv.py   Anjali ganai
• [CP2K-user] [CP2K:17240] input parameter choice   Moser Mario
• [CP2K-user] [CP2K:17240] Re: Band Structure Sets with cp2k_bs2csv.py   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17241] input parameter choice   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17243] Anyone know about LibXC TB09 implementation?   Nicholas Winner
• [CP2K-user] [CP2K:17243] GEN2-xTB Implementation/addition   Anna Hehn
• [CP2K-user] [CP2K:17245] Re: Band Structure Sets with cp2k_bs2csv.py   Anjali ganai
• [CP2K-user] [CP2K:17245] total force calculated with cp2k not zero   Jürg Hutter
• [CP2K-user] [CP2K:17246] Re: Density of states with k-points in CP2K   Anjali ganai
• [CP2K-user] [CP2K:17247] "derivative bigger than 2 not implemented" in TDDFT calculations   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:17248] Re: Anyone know about LibXC TB09 implementation?   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:17249] transport calculations   pierre.an... at gmail.com
• [CP2K-user] [CP2K:17250] input parameter choice   Moser Mario
• [CP2K-user] [CP2K:17250] input parameter choice   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17252] Re: Anyone know about LibXC TB09 implementation?   Nicholas Winner
• [CP2K-user] [CP2K:17252] Re: Problem with 2nd generation CPMD   Marcella Iannuzzi
• [CP2K-user] [CP2K:17254] SGCPMD initial equilibration   Dongmin Park
• [CP2K-user] [CP2K:17255] Cell optimization too slow   Anjali ganai
• [CP2K-user] [CP2K:17256] Re: Cell optimization too slow   Matt Watkins
• [CP2K-user] [CP2K:17257] Energy comparison in AIMD   Alexandra Dávila
• [CP2K-user] [CP2K:17257] Re: Cell optimization too slow   Anjali ganai
• [CP2K-user] [CP2K:17258] Transition metal oxide SCF Convergence   'Börries von Seggern' via cp2k

Last message date: Thu Jun 30 15:24:33 UTC 2022
Archived on: Fri Jul 1 08:15:35 UTC 2022

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