July 2015 Archives by subject

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Starting: Wed Jul 1 05:20:14 UTC 2015
Ending: Fri Jul 31 22:54:15 UTC 2015
Messages: 116

• [CP2K:6724] BROKEN SYMMETRY   Rizwan Nabi
• [CP2K:6726] Re: CP2K/ASE tests   S Ling
• [CP2K:6726] Re: CP2K/ASE tests   Ole Schütt
• [CP2K:6729] Re: CP2K/ASE tests   S Ling
• [CP2K:6729] Re: CP2K/ASE tests   Ole Schütt
• [CP2K:6734] Re: CP2K/ASE tests   S Ling
• [CP2K:6734] Re: CP2K/ASE tests   Ole Schütt
• [CP2K:6736] BROKEN SYMMETRY   S Ling
• [CP2K:6736] BROKEN SYMMETRY   Rizwan Nabi
• [CP2K:6736] BROKEN SYMMETRY   Rizwan Nabi
• [CP2K:6740] BROKEN SYMMETRY   S Ling
• [CP2K:6740] BROKEN SYMMETRY   Rizwan Nabi
• [CP2K:6742] QMMM in cp2k   Teodoro Laino
• [CP2K:6742] QMMM in cp2k   Geng Sun
• [CP2K:6742] qmmm metadynamics in cp2k   Teodoro Laino
• [CP2K:6743] qmmm metadynamics in cp2k   Santanu Das
• [CP2K:6746] QMMM in cp2k   Teodoro Laino
• [CP2K:6748] BROKEN SYMMETRY   S Ling
• [CP2K:6749] BROKEN SYMMETRY   Rizwan Nabi
• [CP2K:6752] link atom specification   Teodoro Laino
• [CP2K:6752] link atom specification   Vojtech Mlynsky
• [CP2K:6755] link atom specification   Teodoro Laino
• [CP2K:6758] magnetic moment   S Ling
• [CP2K:6759] CP2K_exercises:C2H2 and C2H4 bond energy   Michael Banck
• [CP2K:6784] Re: Geometry Optimisation of Large Charged Systems   S Ling
• [CP2K:6784] Re: Geometry Optimisation of Large Charged Systems   Olivia Lynes
• [CP2K:6793] Adding Dispersion   hut... at chem.uzh.ch
• [CP2K:6794] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Henrique C. S. Junior
• [CP2K:6794] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Matt W
• [CP2K:6800] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Henrique Junior
• [CP2K:6800] Re: GEOMETRY wrong or EMAX_SPLINE too small!   Matt W
• [CP2K:6828] SCF convergence in NEB calculation   hut... at chem.uzh.ch
• [CP2K:6828] SCF convergence in NEB calculation   Tobias Kraemer
• [CP2K:6833] QM/MM image charges   Dorothea Golze
• Adding Dispersion   Mukul Singh
• Adding Dispersion   Mukul Singh
• Calculate MSDs during MD run   Johannes Wagner
• Calculation of Wannier centers and spreads   iskarmou
• Calculation of Wannier centers and spreads   Marcella Iannuzzi
• Calculation of Wannier centers and spreads   iskarmou
• Calculation of Wannier centers and spreads   Marcella Iannuzzi
• Constructing a force field for the H2O molecule   Shengjie Wang
• CP2K/ASE tests   Ole Schütt
• CP2K_exercises:C2H2 and C2H4 bond energy   Shengjie Wang
• CP2K_exercises:C2H2 and C2H4 bond energy   Shengjie Wang
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Alfio Lazzaro
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Alfio Lazzaro
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Alfio Lazzaro
• CP2K installation error.   Rolf David
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Alfio Lazzaro
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Alfio Lazzaro
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Alfio Lazzaro
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Rolf David
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Rolf David
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Kalyanashis Jana
• CP2K installation error.   Alfio Lazzaro
• Different DFTB in CP2K and DFTB+   Geng Sun
• ERRORL2 in topology:connectivity_control processor 0 err=-300 condition FAILED at line 319   marcolin... at gmail.com
• Filter matrix diagonalization   jiabo
• Filter matrix diagonalization   Lianheng Tong
• Geometry Optimisation of Large Charged Systems   Olivia Lynes
• Geometry Optimisation of Large Charged Systems   Marcella Iannuzzi
• Geometry Optimisation of Large Charged Systems   Rolf David
• Geometry Optimisation of Large Charged Systems   Matt W
• Geometry Optimisation of Large Charged Systems   Olivia Lynes
• Geometry Optimisation of Large Charged Systems   Marcella Iannuzzi
• GEOMETRY wrong or EMAX_SPLINE too small!   Henrique Junior
• GEOMETRY wrong or EMAX_SPLINE too small!   Rolf David
• GEOMETRY wrong or EMAX_SPLINE too small!   Henrique Junior
• linear scaling calculation doesn't work   tao liu
• linear scaling calculation doesn't work   Samuel Andermatt
• linear scaling calculation doesn't work   tao liu
• linear scaling calculation doesn't work   Samuel Andermatt
• link atom specification   Vojtech Mlynsky
• magnetic moment   Rizwan Nabi
• NEL explanation   Mukul Singh
• NEL explanation   Marcella Iannuzzi
• Non-integer charge in the classical part of QM/MM system   tarak karmakar
• OpenMPI 1.8.6 memory leak warning   Ondrej Marsalek
• problem with new 'do_regtest' script   Jörg Saßmannshausen
• problem with new 'do_regtest' script   Ole Schütt
• problem with new 'do_regtest' script   Jörg Saßmannshausen
• QM/MM image charges   Frank von Horsten
• QMMM in cp2k   Geng Sun
• qmmm metadynamics in cp2k   Santanu Das
• QS simulation from regtests hangs with no error message   lar... at lbl.gov
• Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   Leopold Talirz
• SCF convergence in NEB calculation   Tobias Kraemer
• SCF convergence in NEB calculation   Marcella Iannuzzi
• Setting number of MOs upon restart   Christopher O'Brien
• Setting number of MOs upon restart   Matt W
• Setting number of MOs upon restart   Christopher O'Brien
• simulated annealing using CP2K   Geng Sun
• simulated annealing using CP2K   Samuel Andermatt
• simulated annealing using CP2K   Matt W
• simulated annealing using CP2K   Marcella Iannuzzi
• simulated annealing using CP2K   Janos... at googlemail.com
• simulated annealing using CP2K   Geng Sun
• thermal pressure   tao liu
• thermal pressure   Marcella Iannuzzi
• thermal pressure   tao liu
• Thermochemistry from VIBRATIONAL_ANALYSIS   Tobias Kraemer
• The WARNING about HSE calculation   Zhendong Guo
• ubuntu 15.04/cp2k_shell/ASE   Eric Gottlieb
• ubuntu 15.04/cp2k_shell/ASE   Ole Schütt
• Using B97M-V functional from trunk version of LIBXC in CP2K simulation   lar... at lbl.gov

Last message date: Fri Jul 31 22:54:15 UTC 2015
Archived on: Thu Mar 3 11:47:36 UTC 2022

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