January 2019 Archives by date

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Starting: Wed Jan 2 06:10:31 UTC 2019
Ending: Wed Jan 30 08:24:13 UTC 2019
Messages: 135

• [CP2K-user] [CP2K:11071] Generate the GTH pseudopotential by ATOM   ningz... at gmail.com
• [CP2K-user] convergence of forces in the dynamical QM region as a function of buffer region   Wei Zhang
• [CP2K-user] [CP2K:11082] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   Wei Lai
• [CP2K-user] reading dcd file from Path Integral MD   Unmesh Mondal
• [CP2K-user] [CP2K:11087] DFTB simulations of liquid water   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11080] Error： CPASSERT failed when printing ELF cube   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11085] Generate the GTH pseudopotential by ATOM   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11091] Generate the GTH pseudopotential by ATOM   hut... at chem.uzh.ch
• [CP2K-user] van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] van der Waals regtests fail on Intel KNL, and build glitches   Anton Kudelin
• [CP2K-user] Full QM DFT Metadynamics Simulation of water and ATP resulting in a lot of vaccum   Raghav
• [CP2K-user] [CP2K:11100] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] Full QM DFT Metadynamics Simulation of water and ATP resulting in a lot of vaccum   Marcella Iannuzzi
• [CP2K-user] [CP2K:11100] Re: van der Waals regtests fail on Intel KNL, and build glitches   Anton Kudelin
• [CP2K-user] excited state of Mn2+   Xiaoming Wang
• [CP2K-user] [CP2K:11104] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11104] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11104] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11104] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11108] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11109] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11109] Re: van der Waals regtests fail on Intel KNL, and build glitches   Anton Kudelin
• [CP2K-user] Reproducing Born-Haber cycle energies for teaching purposes   Henrique Junior
• [CP2K-user] [CP2K:11092] convergence of forces in the dynamical QM region as a function of buffer region   Noam Bernstein
• [CP2K-user] [CP2K:11092] convergence of forces in the dynamical QM region as a function of buffer region   Noam Bernstein
• [CP2K-user] excited state of Mn2+   Yingchun Zhang
• [CP2K-user] excited state of Mn2+   Xiaoming Wang
• [CP2K-user] excited state of Mn2+   Marcella Iannuzzi
• [CP2K-user] excited state of Mn2+   Vladimir Rybkin
• [CP2K-user] [CP2K:11110] Re: van der Waals regtests fail on Intel KNL, and build glitches   Robert Schade
• [CP2K-user] excited state of Mn2+   Xiaoming Wang
• [CP2K-user] [CP2K:11120] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11080] Error： CPASSERT failed when printing ELF cube   yoja X
• [CP2K-user] [CP2K:11121] Re: van der Waals regtests fail on Intel KNL, and build glitches   Robert Schade
• [CP2K-user] [CP2K:11123] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11094] reading dcd file from Path Integral MD   Krack Matthias (PSI)
• [CP2K-user] [CP2K:11123] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11126] Re: van der Waals regtests fail on Intel KNL, and build glitches   Robert Schade
• [CP2K-user] [CP2K:11127] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11127] Re: van der Waals regtests fail on Intel KNL, and build glitches   Anton Kudelin
• [CP2K-user] [CP2K:11130] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ron Cohen
• [CP2K-user] [CP2K:11130] Re: van der Waals regtests fail on Intel KNL, and build glitches   Alfio Lazzaro
• [CP2K-user] [CP2K:11126] reading dcd file from Path Integral MD   Unmesh Mondal
• [CP2K-user] [CP2K:11132] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] Reproducing Born-Haber cycle energies for teaching purposes   Matt W
• [CP2K-user] [CP2K:11132] Re: van der Waals regtests fail on Intel KNL, and build glitches   Alfio Lazzaro
• [CP2K-user] [CP2K:11136] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11136] Re: van der Waals regtests fail on Intel KNL, and build glitches   Alfio Lazzaro
• [CP2K-user] [CP2K:11138] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11138] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11138] Re: van der Waals regtests fail on Intel KNL, and build glitches   Alfio Lazzaro
• [CP2K-user] [CP2K:11141] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11141] van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11141] van der Waals regtests fail on Intel KNL, and build glitches   Anton Kudelin
• [CP2K-user] [CP2K:11144] van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11144] van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11144] van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11144] van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] Fermi energy too high?   Phil G.
• [CP2K-user] [CP2K:11149] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11149] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11149] Re: van der Waals regtests fail on Intel KNL, and build glitches   Alfio Lazzaro
• [CP2K-user] [CP2K:11153] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11149] Re: van der Waals regtests fail on Intel KNL, and build glitches   Alfio Lazzaro
• [CP2K-user] [CP2K:11155] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] [CP2K:11155] Re: van der Waals regtests fail on Intel KNL, and build glitches   Alfio Lazzaro
• [CP2K-user] Fermi energy too high?   Matt W
• [CP2K-user] [CP2K:11157] Re: van der Waals regtests fail on Intel KNL, and build glitches   Ronald Cohen
• [CP2K-user] dmax for geo opt   Jérôme Claverie
• [CP2K-user] [CP2K:11159] dmax for geo opt   Krack Matthias (PSI)
• [CP2K-user] BAND_Strucure of Graphene   snkhan
• [CP2K-user] BAND_Strucure of Graphene   Anton Kudelin
• [CP2K-user] Fermi energy too high?   Phil G.
• [CP2K-user] Quickstep CUTOFF value for system of liquid water and MTP is too high   Raghav
• [CP2K-user] [CP2K:11135] Re: Reproducing Born-Haber cycle energies for teaching purposes   Henrique C. S. Junior
• [CP2K-user] [CP2K:11053] general normconserving UPF in CP2K   Michiel van Setten
• [CP2K-user] BAND_Strucure of Graphene   snkhan
• [CP2K-user] toolchain fails to compile elpa by gfortran openmpi mkl   Geng Sun
• [CP2K-user] c_radius variable in qs_neighbor_lists.F   Wei Lai
• [CP2K-user] A rare CUDA bug in 6.1   Anton Kudelin
• [CP2K-user] Help about AIMD equilibration time for liquid water and water interface simulation   Shuai Jiang
• [CP2K-user] [CP2K:11082] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11169] c_radius variable in qs_neighbor_lists.F   hut... at chem.uzh.ch
• [CP2K-user] Nonsensical energies with MGGA functionals via LibXC   Peter Kraus
• [CP2K-user] [CP2K:11166] general normconserving UPF in CP2K   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11169] c_radius variable in qs_neighbor_lists.F   Wei Lai
• [CP2K-user] [CP2K:11082] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   Wei Lai
• [CP2K-user] [CP2K:11166] general normconserving UPF in CP2K   Michiel van Setten
• [CP2K-user] Difficulty in geometry convergence for a single H2O molecule with the SCCS module   Ivan Clayson
• [CP2K-user] Difficulty in geometry convergence for a single H2O molecule with the SCCS module   Anton Kudelin
• [CP2K-user] CECAM-School on QM/MM approaches for biochemistry, Lausanne, April 8-12, 2019   Ari Paavo Seitsonen
• [CP2K-user] Problems building cp2k with toolchain with elpa on intel KNL machine   Ronald Cohen
• [CP2K-user] Difficulty in geometry convergence for a single H2O molecule with the SCCS module   Ivan Clayson
• [CP2K-user] [CP2K:11082] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)   Wei Lai
• [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] Fermi energy too high?   Matt W
• [CP2K-user] [Feature request] CIF file after geometry/cell optimization   Anton Kudelin
• [CP2K-user] Different single point energy for different SCF methods?   Raghav
• [CP2K-user] [CP2K:11190] Different single point energy for different SCF methods?   hut... at chem.uzh.ch
• [CP2K-user] Fermi energy too high?   Phil G.
• [CP2K-user] Fermi energy too high?   Matt W
• [CP2K-user] Fermi energy too high?   Matt W
• [CP2K-user] Gradual slowdown in my cp2k simulation   Alv LI
• [CP2K-user] How to output the energy in eV in CP2K?   Li-Na Wu
• [CP2K-user] Use of Multiplicity and BS keywords in CP2K   ravi... at gmail.com
• [CP2K-user] Where to get Quickstep format for 6-31+G** basis set?   Thalia Carstens
• [CP2K-user] Where to get Quickstep format for 6-31+G** basis set?   Vladimir Rybkin
• [CP2K-user] [CP2K:11178] general normconserving UPF in CP2K   hut... at chem.uzh.ch
• [CP2K-user] Difficulty in converging SCF cycles for single-point energy calculation of FeO with the ADMM   Ivan Clayson
• [CP2K-user] Difficulty in converging SCF cycles for single-point energy calculation of FeO with the ADMM   Anton Kudelin
• [CP2K-user] Grimme Dispersion with SCC DFTB   njust... at gmail.com
• [CP2K-user] Problems running CP2K with GPUs   Ignacio Suárez Martín
• [CP2K-user] [CP2K:11201] Difficulty in converging SCF cycles for single-point energy calculation of FeO with the ADMM   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:11203] Re: Grimme Dispersion with SCC DFTB   hut... at chem.uzh.ch
• [CP2K-user] Fermi energy too high?   Phil G.
• [CP2K-user] [Feature request] CIF file after geometry/cell optimization   jaap.... at albemarle.com
• [CP2K-user] check electron densities generated using plane waves similar to electron densities generated using gaussian in GPW.   ganta.pra... at gmail.com
• [CP2K-user] One-sided Restraints (Walls) in MD   M. Brehm
• [CP2K-user] [CP2K:11210] One-sided Restraints (Walls) in MD   Omar Valsson
• [CP2K-user] How to install the cp2k_shell executable?   Yuri Vic
• [CP2K-user] Periodic RTP   Luca
• [CP2K-user] [CP2K:11201] Difficulty in converging SCF cycles for single-point energy calculation of FeO with the ADMM   Ivan Clayson
• [CP2K-user] PBEsol GTH potential   Xiaoming Wang
• [CP2K-user] [CP2K:11215] PBEsol GTH potential   Krack Matthias (PSI)
• [CP2K-user] Search not working properly in online manual?   Leopold Talirz
• [CP2K-user] [CP2K:11217] Search not working properly in online manual?   Ole Schütt
• [CP2K-user] [CP2K:11217] Search not working properly in online manual?   Leopold Talirz
• [CP2K-user] [CP2K:11219] Search not working properly in online manual?   Ole Schütt
• [CP2K-user] [CP2K:11215] PBEsol GTH potential   Xiaoming Wang
• [CP2K-user] About the Projection-operator adiabatization (POD) method in cp2k-6.1   Wei Hao
• [CP2K-user] [CP2K:11222] About the Projection-operator adiabatization (POD) method in cp2k-6.1   Michael Banck
• [CP2K-user] [CP2K:11222] About the Projection-operator adiabatization (POD)method in cp2k-6.1   Wei Hao

Last message date: Wed Jan 30 08:24:13 UTC 2019
Archived on: Thu Mar 3 11:47:42 UTC 2022

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