June 2021 Archives by date

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Starting: Tue Jun 1 08:34:45 UTC 2021
Ending: Wed Jun 30 11:31:28 UTC 2021
Messages: 186

• [CP2K-user] [CP2K:15490] Some inconsistencies in reproducing the virial kinetic energies   am... at gmail.com
• [CP2K-user] [CP2K:15488] Re: convergence problem   alberto santonocito
• [CP2K-user] Reg Fat Band Analysis   MITHUN R
• [CP2K-user] Plans for GPU support for libint/hfx operations?   Nicholas Winner
• [CP2K-user] [CP2K:15495] Plans for GPU support for libint/hfx operations?   hut... at chem.uzh.ch
• [CP2K-user] Wrapping coordinates in xyz or cube files?   Arthur France-Lanord
• [CP2K-user] [CP2K:15495] Plans for GPU support for libint/hfx operations?   Nicholas Winner
• [CP2K-user] OT produces negative gap for 1eV gapped semiconductor?   Nicholas Winner
• [CP2K-user] [CP2K:9924] WANNIER90 Interface   ma... at gmail.com
• [CP2K-user] [CP2K:15498] Plans for GPU support for libint/hfx operations?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15500] WANNIER90 Interface   hut... at chem.uzh.ch
• [CP2K-user] OT produces negative gap for 1eV gapped semiconductor?   Matt Watkins
• [CP2K-user] [CP2K:14828] Re: Conflict of results   Sarah-K
• [CP2K-user] CDFT error no OUTER_SCF loop   Yun Liu
• [CP2K-user] [CP2K:15500] WANNIER90 Interface   ma... at gmail.com
• [CP2K-user] OT produces negative gap for 1eV gapped semiconductor?   Nicholas Winner
• [CP2K-user] OT produces negative gap for 1eV gapped semiconductor?   Nicholas Winner
• [CP2K-user] OT produces negative gap for 1eV gapped semiconductor?   Nicholas Winner
• [CP2K-user] Reference point in periodic xTB dipole moment?   Udo Schmitt
• [CP2K-user] Question about cp2k/toolchain:latest docker image   Zhaoyi Li
• [CP2K-user] Hybdrid functionals   Mikael Unge
• [CP2K-user] Question about cp2k/toolchain:latest docker image   Ole Schütt
• [CP2K-user] [CP2K:13403] Re: Getting cp2k to work with ASE   Sarah-K
• [CP2K-user] SCF is not convergenced, a molecule consisting of eight atoms can not be optimized normally   Dragon Don
• [CP2K-user] Hybdrid functionals   Frederick Stein
• [CP2K-user] SCF convergence issues: a molecule consisting of eight atoms can not be optimized normally   Dragon Don
• [CP2K-user] SCF convergence issues: a molecule consisting of eight atoms can not be optimized normally   Dragon Don
• [CP2K-user] Question about cp2k/toolchain:latest docker image   Zhaoyi Li
• [CP2K-user] Data-type problem of wavefunction in gaussian cube files   jade panda
• [CP2K-user] How to set Multiplicity correctly   salo... at gmail.com
• [CP2K-user] Data-type problem of wavefunction in gaussian cube files   jade panda
• [CP2K-user] [CP2K:15518] Data-type problem of wavefunction in gaussian cube files   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15518] Data-type problem of wavefunction in gaussian cube files   jade panda
• [CP2K-user] OT produces negative gap for 1eV gapped semiconductor?   Matt Watkins
• [CP2K-user] Poor force convergence wrt basis set size   Arthur France-Lanord
• [CP2K-user] [CP2K:15520] Re: OT produces negative gap for 1eV gapped semiconductor?   Nicholas Winner
• [CP2K-user] cohp type analysis in cp2k   Gayathri Vijayakumar
• [CP2K-user] [CP2K:15520] Data-type problem of wavefunction in gaussian cube files   hut... at chem.uzh.ch
• [CP2K-user] couldn't find transport in CP2K-toolchain   Zhaoyi Li
• [CP2K-user] Hybdrid functionals   Mikael Unge
• [CP2K-user] [CP2K:15520] Data-type problem of wavefunction in gaussian cube files   jade panda
• [CP2K-user] CDFT error no OUTER_SCF loop   Matt Watkins
• [CP2K-user] Does this simulation of ethanol look reasonable?   Tue Boesen
• [CP2K-user] The SCF run not converged   nin... at gmail.com
• [CP2K-user] The SCF run not converged??   nin... at gmail.com
• [CP2K-user] CDFT error no OUTER_SCF loop   Yun Liu
• [CP2K-user] Error in compiling cp2k 8.1   TIAN Hao
• [CP2K-user] CDFT error no OUTER_SCF loop   Matt Watkins
• [CP2K-user] [CP2K:15510] Reference point in periodic xTB dipole moment?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15531] Error in compiling cp2k 8.1   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15531] Error in compiling cp2k 8.1   Billy Tian
• [CP2K-user] [CP2K:15536] Error in compiling cp2k 8.1   Krack Matthias (PSI)
• [CP2K-user] If does cp2k have the keyword that can add new atoms to the system ?   张炎炎
• [CP2K-user] If does cp2k have the keyword that can add new atoms to the system ?   Matt Watkins
• [CP2K-user] If does cp2k have the keyword that can add new atoms to the system ?   张炎炎
• [CP2K-user] Details on cp2k's velocity verlet integrator?   Tue Boesen
• [CP2K-user] Details on cp2k's velocity verlet integrator?   Tue Boesen
• [CP2K-user] Spin polarized calculation and multiplicity?   Gayathri Vijayakumar
• [CP2K-user] What is the correlation between computer's memory and the number of atoms   张炎炎
• [CP2K-user] [CP2K:15543] Spin polarized calculation and multiplicity?   Krack Matthias (PSI)
• [CP2K-user] What is the correlation between computer's memory and the number of atoms   Yanyan Zhang
• [CP2K-user] What is the correlation between computer's memory and the number of atoms   Nikhil Maroli
• [CP2K-user] FFTW-MPI library and Intel MKL libs   jer... at gmail.com
• [CP2K-user] Details on cp2k's velocity verlet integrator?   Tue Boesen
• [CP2K-user] What is the correlation between computer's memory and the number of atoms   Yanyan Zhang
• [CP2K-user] What is the correlation between computer's memory and the number of atoms   ma... at gmail.com
• [CP2K-user] What is the correlation between computer's memory and the number of atoms   ma... at gmail.com
• [CP2K-user] what is the difference if MT solver or standard solver is used for XY peroidic bouondary?   Dragon Don
• [CP2K-user] What is the difference if MT solver or ANALYTIC solver is used for XY peroidic boundary?   Dragon Don
• [CP2K-user] [CP2K:15543] Spin polarized calculation and multiplicity?   Gayathri Vijayakumar
• [CP2K-user] [CP2K:15552] What is the difference if MT solver or ANALYTIC solver is used for XY peroidic boundary?   Anton S. Lytvynenko
• [CP2K-user] [CP2K:15552] What is the difference if MT solver or ANALYTIC solver is used for XY peroidic boundary?   Dragon Don
• [CP2K-user] stopping run without any error alert   Tahere Kheshti
• [CP2K-user] Do we need to adjust atomic size in constraint dft calculation   Junbo Lu
• [CP2K-user] [CP2K:15555] stopping run without any error alert   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15557] stopping run without any error alert   Tahere Kheshti
• [CP2K-user] [CP2K:15557] stopping run without any error alert   Nicholas Winner
• [CP2K-user] FFTW-MPI library and Intel MKL libs   h... at gmail.com
• [CP2K-user] Doubt regarding the input file   Upasana Nath
• [CP2K-user] [CP2K:15559] Doubt regarding the input file   Nikhil Maroli
• [CP2K-user] [CP2K:15560] Doubt regarding the input file   Mostafa Abedi
• [CP2K-user] Hirshfeld-I charges with higher precision   Nicklas Österbacka
• [CP2K-user] Linking with BoltzTraP2   Pasan Henadeera
• [CP2K-user] [CP2K:15561] Doubt regarding the input file   Upasana Nath
• [CP2K-user] [CP2K:15560] stopping run without any error alert   Tahere Kheshti
• [CP2K-user] [CP2K:15560] stopping run without any error alert   Nicholas Winner
• [CP2K-user] [CP2K:15567] stopping run without any error alert   Tahere Kheshti
• [CP2K-user] CPASSERT failed   has... at hotmail.com
• [CP2K-user] [CP2K:15561] Doubt regarding the input file   ma... at gmail.com
• [CP2K-user] CDFT error no OUTER_SCF loop   Yun Liu
• [CP2K-user] [CP2K:15555] What is the difference if MT solver or ANALYTIC solver is used for XY peroidic boundary?   Anton S. Lytvynenko
• [CP2K-user] Installation CP2K   Esam Elkandro
• [CP2K-user] Installation CP2K   Travis
• [CP2K-user] GAPW: How does r_loc affect energies?   Hayden Scheiber
• [CP2K-user] [CP2K:15575] GAPW: How does r_loc affect energies?   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15563] Hirshfeld-I charges with higher precision   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15521] Poor force convergence wrt basis set size   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15577] Poor force convergence wrt basis set size   Arthur France-Lanord
• [CP2K-user] [CP2K:15578] Poor force convergence wrt basis set size   hut... at chem.uzh.ch
• [CP2K-user] Atom-Centered Electrostatic Potentials   Emily E
• [CP2K-user] [CP2K:15579] Poor force convergence wrt basis set size   Arthur France-Lanord
• [CP2K-user] [CP2K:15581] Poor force convergence wrt basis set size   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15575] GAPW: How does r_loc affect energies?   Hayden Scheiber
• [CP2K-user] How do you fix graphene?   Jone_J
• [CP2K-user] FFTW-MPI library and Intel MKL libs   jer... at gmail.com
• [CP2K-user] Atom-Centered Electrostatic Potentials   Matt Watkins
• [CP2K-user] Atom-Centered Electrostatic Potentials   Nicholas Winner
• [CP2K-user] Stuck when using BFGS   ma... at gmail.com
• [CP2K-user] Running GEO_OPT on big Cu nanoparticles   Hasan Al-Mahayni
• [CP2K-user] [CP2K:15589] Stuck when using BFGS   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15589] Stuck when using BFGS   ma... at gmail.com
• [CP2K-user] Machine Learning Force Fields   aw... at gmail.com
• [CP2K-user] Machine Learning Force Fields   Nicklas Österbacka
• [CP2K-user] [CP2K:15594] Re: Machine Learning Force Fields   Mostafa Abedi
• [CP2K-user] [CP2K:15563] Hirshfeld-I charges with higher precision   Nicklas Österbacka
• [CP2K-user] How to Speed Up Vibrational Analysis with SCCS   Ruel
• [CP2K-user] BSSE loop, difficulties with adsorption   Albert Abdulov
• [CP2K-user] [CP2K:15597] How to Speed Up Vibrational Analysis with SCCS   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15589] Stuck when using BFGS   fa... at gmail.com
• [CP2K-user] [CP2K:15589] Stuck when using BFGS   ma... at gmail.com
• [CP2K-user] Proper use of ri_hfx.F module   Nicholas Winner
• [CP2K-user] Questions about LS_SCF calculation   ma... at gmail.com
• [CP2K-user] [CP2K:15601] Proper use of ri_hfx.F module   hut... at chem.uzh.ch
• [CP2K-user] Installation CP2K   Jeff Terstriep
• [CP2K-user] Installation CP2K   Esam Elkandro
• [CP2K-user] [CP2K:15604] Re: Installation CP2K   Esam Elkandro
• [CP2K-user] [CP2K:15604] Re: Installation CP2K   Esam Elkandro
• [CP2K-user] KS matrix in real space   高鹏
• [CP2K-user] KS matrix in real space   Peng Gao
• [CP2K-user] Adding gate and gate oxide in NEGF calculations   Shubham Tyagi
• [CP2K-user] [CP2K:15609] Re: KS matrix in real space   Fabian Ducry
• [CP2K-user] [CP2K:15609] Re: KS matrix in real space   Peng Gao
• [CP2K-user] some questions about periodic calculations   Tahere Kheshti
• [CP2K-user] how long does the water system get equilibrium？   egbertchang
• [CP2K-user] Energy oscillations in vdW-DF calculations   Michael Fischer
• [CP2K-user] [CP2K:15615] Energy oscillations in vdW-DF calculations   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15615] Energy oscillations in vdW-DF calculations   Michael Fischer
• [CP2K-user] Error while force fitting (Tutorial)   Abhijit Gogoi
• [CP2K-user] [CP2K:15617] Energy oscillations in vdW-DF calculations   Krack Matthias (PSI)
• [CP2K-user] Installation error cp2k 8.2 at ELPA+GPU   mand... at gmail.com
• [CP2K-user] [CP2K:15620] Installation error cp2k 8.2 at ELPA+GPU   Fabian Ducry
• [CP2K-user] What do the "PARAMETER" of "External fields" mean?   沈家东
• [CP2K-user] BAND_STRUCTURE Keyword   Pasan Henadeera
• [CP2K-user] BAND_STRUCTURE Keyword   Dmitry Ryndyk
• [CP2K-user] BAND_STRUCTURE Keyword   Dmitry Ryndyk
• [CP2K-user] BAND_STRUCTURE Keyword   Pasan Henadeera
• [CP2K-user] BAND_STRUCTURE Keyword   Dmitry Ryndyk
• [CP2K-user] BAND_STRUCTURE Keyword   Dmitry Ryndyk
• [CP2K-user] BAND_STRUCTURE Keyword   Pasan Henadeera
• [CP2K-user] [CP2K:15617] Energy oscillations in vdW-DF calculations   Michael Fischer
• [CP2K-user] [CP2K:15620] Installation error cp2k 8.2 at ELPA+GPU   Mandar Kulkarni
• [CP2K-user] HFX runs much slower with OpenMP compilation   Nicklas Österbacka
• [CP2K-user] CP2K installation: arch file for minimal gfortran psmp case   si... at umn.edu
• [CP2K-user] A question about running plumed together with cp2k   Hanzhe Zhang
• [CP2K-user] Dipole Moment. Help wanted.   Alexander Kazakov
• [CP2K-user] Dipole Moment. Help wanted.   Alexander Kazakov
• [CP2K-user] CP2K installation error   Nilesh Dhumal
• [CP2K-user] Lattice specification   Vimeshi Silva
• [CP2K-user] SMEAR .vs. O2/Al(111) system magnetic moment   menggang meng
• [CP2K-user] Power Spectrum. Help wanted.   z sh
• [CP2K-user] [CP2K:15640] Power Spectrum. Help wanted.   Lucas Lodeiro
• [CP2K-user] Correct E adsorption calculation on semiconductive surface   DMITRII Drugov
• [CP2K-user] [CP2K:15636] Re: Dipole Moment. Help wanted.   hut... at chem.uzh.ch
• [CP2K-user] geometry optimization completed   Tahere Kheshti
• [CP2K-user] Atomic Forces too Low   Lucas Bandeira
• [CP2K-user] [CP2K:15644] Atomic Forces too Low   Fabian Ducry
• [CP2K-user] [CP2K:15645] Atomic Forces too Low   Lucas Bandeira
• [CP2K-user] [CP2K:15645] Atomic Forces too Low   Lucas Bandeira
• [CP2K-user] [CP2K:15643] geometry optimization completed   Thomas Kühne
• [CP2K-user] [CP2K:15643] geometry optimization completed   fa... at gmail.com
• [CP2K-user] [CP2K:15650] geometry optimization completed   Tahere Kheshti
• [CP2K-user] [CP2K:15650] geometry optimization completed   Tahere Kheshti
• [CP2K-user] cp2k make installation error   Nilesh Dhumal
• [CP2K-user] [CP2K:15640] Power Spectrum. Help wanted.   Thomas Kühne
• [CP2K-user] [CP2K:15319] Many SCF cycles in each geometry optimization step   Thomas Kühne
• [CP2K-user] [CP2K:15188] what section to ensure that the center of mass (COM) of the water slab remained at the origin of the coordinate system   Thomas Kühne
• [CP2K-user] [CP2K:15145] GEOMETRY wrong or EMAX_SPLINE too small!   Thomas Kühne
• [CP2K-user] [CP2K:15640] Power Spectrum. Help wanted.   z sh
• [CP2K-user] [CP2K:15640] Power Spectrum. Help wanted.   z sh
• [CP2K-user] [CP2K:15319] Many SCF cycles in each geometry optimization step   ma... at gmail.com
• [CP2K-user] [CP2K:15640] Power Spectrum. Help wanted.   z sh
• [CP2K-user] [CP2K:15636] Re: Dipole Moment. Help wanted.   Alexander Kazakov
• [CP2K-user] [CP2K:15661] Power Spectrum. Help wanted.   Thomas Kühne
• [CP2K-user] Charge distribution. Help wanted.   Jone_J
• [CP2K-user] [CP2K:15664] Charge distribution. Help wanted.   Dawid das
• [CP2K-user] IR spectrum. Help wanted.   z sh

Last message date: Wed Jun 30 11:31:28 UTC 2021
Archived on: Thu Mar 3 11:47:48 UTC 2022

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