April 2019 Archives by thread

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

Starting: Mon Apr 1 01:28:33 UTC 2019
Ending: Tue Apr 30 12:01:49 UTC 2019
Messages: 133

• [CP2K-user] How to do the potential energy surface scan in CP2K ?   Houwen
• [CP2K-user] Approaching performance issues within CP2K   ar26... at gmail.com
  • [CP2K-user] [CP2K:11505] Approaching performance issues within CP2K   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:11505] Approaching performance issues within CP2K   ar26... at gmail.com
      • [CP2K-user] [CP2K:11534] Approaching performance issues within CP2K   Tiziano Müller
      • [CP2K-user] [CP2K:11534] Approaching performance issues within CP2K   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:11534] Approaching performance issues within CP2K   ar26... at gmail.com
• [CP2K-user] Convergence problem- MD calculation for metal surface   Matt W
  • [CP2K-user] Convergence problem- MD calculation for metal surface   Kevin
• [CP2K-user] number of g-vectors for grid   Hans Pabst
  • [CP2K-user] [CP2K:11509] Re: number of g-vectors for grid   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11509] Re: number of g-vectors for grid   Hans Pabst
      • [CP2K-user] [CP2K:11513] Re: number of g-vectors for grid   hut... at chem.uzh.ch
      • [CP2K-user] [CP2K:11513] Re: number of g-vectors for grid   Hans Pabst
• [CP2K-user] PBE0-D3 MD problem with HF module   Vladimir Rybkin
  • [CP2K-user] PBE0-D3 MD problem with HF module   Brandon Meza Gonzalez
    • [CP2K-user] PBE0-D3 MD problem with HF module   Vladimir Rybkin
• [CP2K-user] Comparison between Experimental and Simulated( from cp2k) XRD spectrum   ahadal... at gmail.com
  • [CP2K-user] [CP2K:11514] Comparison between Experimental and Simulated( from cp2k) XRD spectrum   Krack Matthias (PSI)
  • [CP2K-user] Comparison between Experimental and Simulated( from cp2k) XRD spectrum   ahadal... at gmail.com
• [CP2K-user] berry phase method for transition dipole moment   Xiaoming Wang
• [CP2K-user] How to use Basis Set Data from two different Basis set files   Raghav
  • [CP2K-user] [CP2K:11516] How to use Basis Set Data from two different Basis set files   Tiziano Müller
    • [CP2K-user] [CP2K:11516] How to use Basis Set Data from two different Basis set files   Raghav
• [CP2K-user] XRD data from cp2k   ahadal... at gmail.com
• [CP2K-user] B3LYP Calculation gets stuck with no apparent error   Gerard pareras niell
• [CP2K-user] [CP2K:11494] B3LYP Calculation gets stuck with no apparent error   Gerard pareras niell
• [CP2K-user] Cp2k tutorials for beginners   Safaa Sader
  • [CP2K-user] Cp2k tutorials for beginners   Brian Day
• [CP2K-user] cp2k.psmp and cp2k.popt on the test systems H2O-128 and H2O-32   Torstein Fjermestad
  • [CP2K-user] [CP2K:11527] cp2k.psmp and cp2k.popt on the test systems H2O-128 and H2O-32   hut... at chem.uzh.ch
• [CP2K-user] The temperature of an NVT simulation is decreasing from 673 K to approximately 350 K   Torstein Fjermestad
  • [CP2K-user] [CP2K:11528] The temperature of an NVT simulation is decreasing from 673 K to approximately 350 K   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:11528] The temperature of an NVT simulation is decreasing from 673 K to approximately 350 K   Torstein Fjermestad
• [CP2K-user] Some questions about AIMD in this example   Tianshu Jiang in Beijing
• [CP2K-user] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT   bogdan.... at o2online.de
  • [CP2K-user] [CP2K:11536] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT   hut... at chem.uzh.ch
  • [CP2K-user] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT   bogdan.... at o2online.de
• [CP2K-user] Lattice Constant Optimization   Brian Day
  • [CP2K-user] [CP2K:11539] Lattice Constant Optimization   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11539] Lattice Constant Optimization   Brian Day
      • [CP2K-user] [CP2K:11539] Lattice Constant Optimization   Brian Day
      • [CP2K-user] [CP2K:11546] Lattice Constant Optimization   Krack Matthias (PSI)
• [CP2K-user] Fermi energy too high?   Phil G.
  • [CP2K-user] Fermi energy too high?   Matt W
    • [CP2K-user] Fermi energy too high?   Phil G.
• [CP2K-user] position operator matrix   Xiaoming Wang
  • [CP2K-user] position operator matrix   Xiaoming Wang
• [CP2K-user] Broken links in examples and across the https://www.cp2k.org website   Yuri Vic
  • [CP2K-user] [CP2K:11549] Broken links in examples and across the https://www.cp2k.org website   Ole Schütt
• [CP2K-user] [CP2K:11492] errors during make step of installation of cp2k 6.1   Mandar Kulkarni
  • [CP2K-user] [CP2K:11492] errors during make step of installation of cp2k 6.1   Alfio Lazzaro
    • [CP2K-user] [CP2K:11492] errors during make step of installation of cp2k 6.1   Mandar Kulkarni
• [CP2K-user] Treating equivalent atoms in NEB   ar26... at gmail.com
• [CP2K-user] intel gnu toolchain fails   Ronald Cohen
  • [CP2K-user] intel gnu toolchain fails   Mohammad Shakiba
    • [CP2K-user] [CP2K:11555] Re: intel gnu toolchain fails   Ron Cohen
      • [CP2K-user] [CP2K:11555] WAS: intel gnu toolchain fails NOW: OMP problem with intel toolchain   Ronald Cohen
• [CP2K-user] How to calculate the dipole moment and polarizability for a OH bond?   jia
• [CP2K-user] [CP2K:8452] CPASSERT failed with Thermostat module in a system with fixed atoms   choo... at gmail.com
• [CP2K-user] corrput DCD file - Any suggestions to recover it?   ganta.pr... at gmail.com
• [CP2K-user] the question of proton permeation   yan huang
• [CP2K-user] Can anyone tells where can I download files in this exercise   Tianshu Jiang in Beijing
• [CP2K-user] Graphite MD on cp2k   sjam... at eng.ucsd.edu
  • [CP2K-user] [CP2K:11565] Graphite MD on cp2k   Patrick Gono
    • [CP2K-user] [CP2K:11565] Graphite MD on cp2k   sjam... at eng.ucsd.edu
• [CP2K-user] How to set k-points in a supercell band structure calculation ?   Tianshu Jiang
  • [CP2K-user] [CP2K:11566] How to set k-points in a supercell band structure calculation ?   Tiziano Müller
    • [CP2K-user] [CP2K:11566] How to set k-points in a supercell band structure calculation ?   Tianshu Jiang
• [CP2K-user] generating basis set for GTH-PBE-q10 potential   Geng Sun
  • [CP2K-user] [CP2K:11571] generating basis set for GTH-PBE-q10 potential   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11571] generating basis set for GTH-PBE-q10 potential   Geng Sun
• [CP2K-user] Basis set and potential recommendations: H, C, N, O, Cu   mdsimula... at gmail.com
• [CP2K-user] Compilation error   Mozhdeh Mohammadpour
• [CP2K-user] How to remove repeated entries in -pos-1.xyz file from MetaD simulation?   Raghav
  • [CP2K-user] How to remove repeated entries in -pos-1.xyz file from MetaD simulation?   Travis
  • [CP2K-user] [CP2K:11576] How to remove repeated entries in -pos-1.xyz file from MetaD simulation?   Tiziano Müller
  • [CP2K-user] How to remove repeated entries in -pos-1.xyz file from MetaD simulation?   Raghav
• [CP2K-user] CDFT line search for maximising the Lagrangian multiples results in negative value   Ivan Clayson
• [CP2K-user] general normconserving UPF in CP2K   Michiel van Setten
  • [CP2K-user] general normconserving UPF in CP2K   Michiel van Setten
  • [CP2K-user] [CP2K:11580] Re: general normconserving UPF in CP2K   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11580] Re: general normconserving UPF in CP2K   Michiel van Setten
      • [CP2K-user] [CP2K:11608] Re: general normconserving UPF in CP2K   hut... at chem.uzh.ch
• [CP2K-user] Valence band maximum regarding to electrostatic potential   i.a.b... at gmail.com
  • [CP2K-user] Valence band maximum regarding to electrostatic potential   Matt W
• [CP2K-user] (no subject)   Mozhdeh Mohammadpour
  • [CP2K-user] [CP2K:11583] Re:   Tiziano Müller
• [CP2K-user] [CP2K:11473] Re: Water-bilayer/Metal interface - Ab intio MD   Anna Anic
• [CP2K-user] write output in different directory than cwd   Christopher Mauney
  • [CP2K-user] [CP2K:11584] write output in different directory than cwd   Tiziano Müller
• [CP2K-user] Restraints in MD   Adam
  • [CP2K-user] [CP2K:11587] Restraints in MD   Alejandro Ramos
    • [CP2K-user] [CP2K:11587] Restraints in MD   Adam
• [CP2K-user] NEB Calculation Keep Crashing   kamalpreet... at gmail.com
  • [CP2K-user] [CP2K:11588] NEB Calculation Keep Crashing   Alejandro Ramos
    • [CP2K-user] [CP2K:11588] NEB Calculation Keep Crashing   kamalpreet... at gmail.com
• [CP2K-user] Restart error: An invalid set of cell vectors was specified.   Jerry Tanoury
  • [CP2K-user] [CP2K:11592] Restart error: An invalid set of cell vectors was specified.   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:11592] Restart error: An invalid set of cell vectors was specified.   Jerry Tanoury
      • [CP2K-user] [CP2K:11601] Restart error: An invalid set of cell vectors was specified.   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:11601] Restart error: An invalid set of cell vectors was specified.   Jerry Tanoury
• [CP2K-user] how to specify xc functional name in cp2k   Geng Sun
  • [CP2K-user] how to specify xc functional name in cp2k   Frederick Stein
    • [CP2K-user] how to specify xc functional name in cp2k   Geng Sun
• [CP2K-user] Dispersion Correction   Nimali Rathnayake
• [CP2K-user] DFT+U calculations for Cr3+ in MgCl2-KCl melts   Vyacheslav Bryantsev
• [CP2K-user] Help! VMD script for the fragments distributions   fengbit
• [CP2K-user] Is there a need to employ DFT+U for the first-row transition metal ions dissolved in aqueous/nonaqueos solutions?   Vyacheslav Bryantsev
  • [CP2K-user] Is there a need to employ DFT+U for the first-row transition metal ions dissolved in aqueous/nonaqueos solutions?   Vyacheslav Bryantsev
• [CP2K-user] Bilayer graphene band gap under external bias   Tianshu Jiang
• [CP2K-user] cobalt ions PMF   Arun Srikanth
• [CP2K-user] error in Installing libvdwxc using toolchains   Mozhdeh
  • [CP2K-user] error in Installing libvdwxc using toolchains   Mozhdeh
• [CP2K-user] How to use DIIS converger?   mdsimula... at gmail.com
  • [CP2K-user] [CP2K:11615] How to use DIIS converger?   Krack Matthias (PSI)
  • [CP2K-user] [CP2K:11615] How to use DIIS converger?   Thomas Kühne
• [CP2K-user] cp2k.popt calculation "freezes": poll([{fd=5, events=POLLIN}, {fd=15, events=POLLIN}], 2, 0) = 0 (Timeout)   Philipp Rahe
• [CP2K-user] [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Frederick Stein
  • [CP2K-user] [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Stanislav Šimko
• [CP2K-user] Compiling cp2k.psmp for 6.1   Espen Tangen
• [CP2K-user] What does MULTIPLICITY 0 means?   Torstein Fjermestad
  • [CP2K-user] What does MULTIPLICITY 0 means?   Matt W
    • [CP2K-user] What does MULTIPLICITY 0 means?   Torstein Fjermestad
      • [CP2K-user] What does MULTIPLICITY 0 means?   Matt W
• [CP2K-user] Solid state DFT and vibrational analysis   bobs your uncle
  • [CP2K-user] Solid state DFT and vibrational analysis   Matt W
• [CP2K-user] *** WARNING in input/input_keyword_types.F:284 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default   Mozhdeh
  • [CP2K-user] [CP2K:11626] *** WARNING in input/input_keyword_types.F:284 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default   Tiziano Müller
• [CP2K-user] configuring openmpi with --disable-builtin-atomics option?   Mozhdeh
• [CP2K-user] How to do the LIST in cp2k?   Nimali Rathnayake
  • [CP2K-user] [CP2K:11627] How to do the LIST in cp2k?   Somananda Sanyal
    • [CP2K-user] [CP2K:11628] How to do the LIST in cp2k?   Nimali Rathnayake

Last message date: Tue Apr 30 12:01:49 UTC 2019
Archived on: Thu Mar 3 11:47:43 UTC 2022

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