January 2019 Archives by date
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
This archive was generated by
Pipermail 0.09 (Mailman edition).