June 2022 Archives by thread

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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:17071] Re: Density of states with k-points in CP2K 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:17090] Re: Density of states with k-points in CP2K Nicholas Winner
    - [CP2K-user] [CP2K:17101] Re: Density of states with k-points in CP2K Nicholas Winner
    - [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:17246] Re: Density of states with k-points in CP2K Anjali ganai
[CP2K-user] [CP2K:17068] default Force Units Victor Volkov
- [CP2K-user] [CP2K:17080] Re: default Force Units Matt Watkins
  - [CP2K-user] [CP2K:17080] Re: 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:17072] Re: Time requirement to conduct a simple simulation Sam Broderick
[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] Practicality and reliability of hybrid functional for PBC calculations Jürg Hutter
  - [CP2K-user] [CP2K:17082] 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:17083] Re: graph.popt tool for metadynamics Marcella Iannuzzi
  - [CP2K-user] [CP2K:17084] Re: graph.popt tool for metadynamics Laura Bonometti
    - [CP2K-user] [CP2K:17089] Re: graph.popt tool for metadynamics Marcella Iannuzzi
[CP2K-user] [CP2K:17085] Calculate Hessian matrix of an instantaneous configuration of a molecule Andy
- [CP2K-user] [CP2K:17092] Calculate Hessian matrix of an instantaneous configuration of a molecule Krack Matthias (PSI)
[CP2K-user] [CP2K:17086] Generating BQB formatted cube files through CP2K Matthew Graneri
- [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: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:17091] When to stop a metadynamics in cp2k? Robert
- [CP2K-user] [CP2K:17092] Re: When to stop a metadynamics in cp2k? Marcella Iannuzzi
[CP2K-user] [CP2K:17097] Re: CP2K tutorial for biochemical systems Sam Broderick
[CP2K-user] [CP2K:17098] Re: CP2K installation Sam Broderick
- [CP2K-user] [CP2K:17103] Re: CP2K installation Havva Mehralitabar
[CP2K-user] [CP2K:17099] parallelisation in CP2K modules Margherita
- [CP2K-user] [CP2K:17099] parallelisation in CP2K modules Augustin Bussy
[CP2K-user] [CP2K:17102] "Fastest" AIMD simulation settings/parameters ASSIDUO Network
- [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:17138] Re: "Fastest" AIMD simulation settings/parameters Lenard Carroll
    - [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:17145] Re: "Fastest" AIMD simulation settings/parameters Sam Broderick
    - [CP2K-user] [CP2K:17145] Re: "Fastest" AIMD simulation settings/parameters Lenard Carroll
    - [CP2K-user] [CP2K:17159] Re: "Fastest" AIMD simulation settings/parameters Jürg Hutter
[CP2K-user] [CP2K:17103] Comparison between set initial temperature and temperature calculated from velocities mto
- [CP2K-user] [CP2K:17110] Re: Comparison between set initial temperature and temperature calculated from velocities Marcella Iannuzzi
  - [CP2K-user] [CP2K:17128] Re: Comparison between set initial temperature and temperature calculated from velocities 松尾拓郎
[CP2K-user] [CP2K:17111] Error after switching off the wfn output yueda wang
- [CP2K-user] [CP2K:17115] Error after switching off the wfn output Krack Matthias (PSI)
[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: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: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: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: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: Energy differences when a molecule with a dipole moment is moved through a PBC Matt Watkins
    - [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:17133] Re: Energy differences when a molecule with a dipole moment is moved through a PBC Marcella Iannuzzi
[CP2K-user] [CP2K:17132] Re: Bulk water MD, PM6-FM and full PBC Ruel
- [CP2K-user] [CP2K:17193] Bulk water MD, PM6-FM and full PBC Thomas Kühne
  - [CP2K-user] [CP2K:17199] Bulk water MD, PM6-FM and full PBC Ivan Gladich
[CP2K-user] [CP2K:17137] COM Drift in Droplet Thermolysis Daniel Depew
- [CP2K-user] [CP2K:17166] Re: COM Drift in Droplet Thermolysis Marcella Iannuzzi
[CP2K-user] [CP2K:17144] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle Sam Broderick
- [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] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle Sam Broderick
- [CP2K-user] [CP2K:17150] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle Jürg Hutter
  - [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: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:17172] 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:17158] cutoff test didn't converged bty038 at gmail.com
    - [CP2K-user] [CP2K:17168] cutoff test didn't converged Sam Broderick
    - [CP2K-user] [CP2K:17177] cutoff test didn't converged Lucas Lodeiro
[CP2K-user] [CP2K:17156] Relation between cell size and computational time/required memory Mostafa Abedi
- [CP2K-user] [CP2K:17158] Re: Relation between cell size and computational time/required memory Sam Broderick
  - [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:17167] TDDFPT: origin of the {x,y,z} components Victor Volkov
- [CP2K-user] [CP2K:17170] TDDFPT: origin of the {x, y, z} components Anna Hehn
  - [CP2K-user] [CP2K:17174] TDDFPT: origin of the {x, y, z} components Victor Volkov
[CP2K-user] [CP2K:17173] Problem with 2nd generation CPMD Onofrio Tau
- [CP2K-user] [CP2K:17181] Re: Problem with 2nd generation CPMD 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:17234] Re: Problem with 2nd generation CPMD Onofrio Tau
    - [CP2K-user] [CP2K:17252] Re: Problem with 2nd generation CPMD Marcella Iannuzzi
[CP2K-user] [CP2K:17173] Convergence cutoff for Wannier localisation Rajorshi Chattopadhyay
- [CP2K-user] [CP2K:17182] Re: Convergence cutoff for Wannier localisation Sam Broderick
[CP2K-user] [CP2K:17176] DFT(M062X)-MD energy conservation problem Бранислав Миловановић
- [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:17182] DFT(M062X)-MD energy conservation problem Jürg Hutter
  - [CP2K-user] [CP2K:17188] DFT(M062X)-MD energy conservation problem Бранислав Миловановић
[CP2K-user] [CP2K:17186] AIMD - average adsorption energies Alexandra Dávila
- [CP2K-user] [CP2K:17187] Re: AIMD - average adsorption energies Sam Broderick
[CP2K-user] [CP2K:17187] CP2K SCF taking longer after each successive Matthew Graneri
- [CP2K-user] [CP2K:17189] Re: CP2K SCF taking longer after each successive Marcella Iannuzzi
  - [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:17226] Re: CP2K SCF taking longer after each successive Matthew Graneri
[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:17190] Reg pdos Anjali ganai
[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:17223] Re: SG-CPMD/cons. Q Marcella Iannuzzi
  - [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: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:17258] Transition metal oxide SCF Convergence 'Börries von Seggern' via cp2k
[CP2K-user] [CP2K:17201] Understanding the &BS section ASSIDUO Network
- [CP2K-user] [CP2K:17201] Understanding the &BS section Krack Matthias (PSI)
  - [CP2K-user] [CP2K:17204] Understanding the &BS section ASSIDUO Network
    - [CP2K-user] [CP2K:17204] Understanding the &BS section Krack Matthias (PSI)
[CP2K-user] [CP2K:17202] Epsilon and sigma values Upasana Nath
- [CP2K-user] [CP2K:17205] Epsilon and sigma values Krack Matthias (PSI)
  - [CP2K-user] [CP2K:17211] Epsilon and sigma values Upasana Nath
    - [CP2K-user] [CP2K:17214] Epsilon and sigma values Krack Matthias (PSI)
    - [CP2K-user] [CP2K:17217] Epsilon and sigma values Upasana Nath
    - [CP2K-user] [CP2K:17219] Epsilon and sigma values Upasana Nath
    - [CP2K-user] [CP2K:17221] 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:17210] Best practices for large non periodic molecules Marco Severi
    - [CP2K-user] [CP2K:17224] Best practices for large non periodic molecules Matt Watkins
    - [CP2K-user] [CP2K:17228] Best practices for large non periodic molecules Marco Severi
[CP2K-user] [CP2K:17208] CPASSERT error in reftraj MD scott... at gmail.com
- [CP2K-user] [CP2K:17213] CPASSERT error in reftraj MD Krack Matthias (PSI)
  - [CP2K-user] [CP2K:17217] CPASSERT error in reftraj MD scott... at gmail.com
[CP2K-user] [CP2K:17211] What is the expected speedup by using GPU for CP2k Yushui Tong
- [CP2K-user] [CP2K:17221] Re: What is the expected speedup by using GPU for CP2k Ole Schütt
[CP2K-user] [CP2K:17213] GFN-xTB organosilicon interactions fabbe... at gmail.com
- [CP2K-user] [CP2K:17215] GFN-xTB organosilicon interactions Anna Hehn
[CP2K-user] [CP2K:17219] number of CPUs in BAND calculation Geng Sun
[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: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:17231] Re: SIRIUS installing problem Matt Watkins
[CP2K-user] [CP2K:17230] total force calculated with cp2k not zero Andy
- [CP2K-user] [CP2K:17245] total force calculated with cp2k not zero Jürg Hutter
[CP2K-user] [CP2K:17235] GEN2-xTB Implementation/addition mdsimula... at gmail.com
- [CP2K-user] [CP2K:17243] GEN2-xTB Implementation/addition Anna Hehn
[CP2K-user] [CP2K:17236] Re: Band Structure Sets with cp2k_bs2csv.py Anjali ganai
- [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] Re: Band Structure Sets with cp2k_bs2csv.py Krack Matthias (PSI)
    - [CP2K-user] [CP2K:17245] 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:17247] "derivative bigger than 2 not implemented" in TDDFT calculations 'Frederick Stein' via cp2k
[CP2K-user] [CP2K:17240] input parameter choice Moser Mario
- [CP2K-user] [CP2K:17241] input parameter choice Krack Matthias (PSI)
  - [CP2K-user] [CP2K:17250] input parameter choice Moser Mario
    - [CP2K-user] [CP2K:17250] input parameter choice Krack Matthias (PSI)
[CP2K-user] [CP2K:17243] Anyone know about LibXC TB09 implementation? Nicholas Winner
- [CP2K-user] [CP2K:17248] Re: Anyone know about LibXC TB09 implementation? 'Frederick Stein' via cp2k
  - [CP2K-user] [CP2K:17252] Re: Anyone know about LibXC TB09 implementation? Nicholas Winner
[CP2K-user] [CP2K:17249] transport calculations pierre.an... at gmail.com
[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] Re: Cell optimization too slow Anjali ganai
[CP2K-user] [CP2K:17257] Energy comparison in AIMD Alexandra Dávila

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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