February 2017 Archives by author

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Starting: Wed Feb 1 06:55:21 UTC 2017
Ending: Tue Feb 28 15:25:03 UTC 2017
Messages: 137

• [CP2K:8626] Questions about AdBF-QM/MM in cp2k   Noam Bernstein
• [CP2K:8626] Questions about AdBF-QM/MM in cp2k   Noam Bernstein
• [CP2K:8644] Re: Questions about AdBF-QM/MM in cp2k   Noam Bernstein
• [CP2K:8644] Re: Questions about AdBF-QM/MM in cp2k   Noam Bernstein
• [CP2K:8615] proplem with cp2k built with intelmpi   Iain Bethune
• [CP2K:8603] error in qs_ks_methods.F depending on number of cores (intel compiler)   Iain Bethune
• [CP2K:8623] proplem with cp2k built with intelmpi   Iain Bethune
• [CP2K:8620] error in qs_ks_methods.F depending on number of cores (intel compiler)   Iain Bethune
• Computing total energy with -RESTART.wfn and no SCF iterations   M. Brehm
• [CP2K:8650] Re: questions about TDDFPT2   Hanning Chen
• PLUMED output files update   Conrad
• collective variables in NPT metadynamics   Conrad
• Questions about AdBF-QM/MM in cp2k   Rolf David
• [CP2K:8719] Comparison between CP2K and Quantum Espresso   Tommaso Francese
• Questions about AdBF-QM/MM in cp2k   Ivan Gladich
• [CP2K:8638] Re: Questions about AdBF-QM/MM in cp2k   Ivan Gladich
• [CP2K:8660] Re: Questions about AdBF-QM/MM in cp2k   Ivan Gladich
• Box movement in Adaptive Buffered Force QM/MM (AdBF-QM/MM)   Ivan Gladich
• Tersoff potentials with many elements   Michele Gusso
• negative homo - lumo gap   Ian Hamilton
• [CP2K:8686] negative homo - lumo gap   Ian Hamilton
• NAN output in in the *.LagrangeMultiplier file   Rahul Hardikar
• Dispersion energy in different versions of CP2K   Barak Hirshberg
• [CP2K:8686] negative homo - lumo gap   marcella Iannuzzi
• Distance colvar using Centre-of-Mass   Marcella Iannuzzi
• Distance colvar using Centre-of-Mass   Marcella Iannuzzi
• proplem with cp2k built with intelmpi   Mariella Ippolito
• [CP2K:8615] proplem with cp2k built with intelmpi   Mariella Ippolito
• [CP2K:8615] proplem with cp2k built with intelmpi   Mariella Ippolito
• [CP2K:8625] proplem with cp2k built with intelmpi   Mariella Ippolito
• [CP2K:8618] error in qs_ks_methods.F depending on number of cores (intel compiler)   Laurent Joly
• H20-64 performance benchmark   Victor K
• [CP2K:8622] proplem with cp2k built with intelmpi   Christopher Knight
• Computing total energy with -RESTART.wfn and no SCF iterations   Matthias Krack
• Computing total energy with -RESTART.wfn and no SCF iterations   Matthias Krack
• [CP2K:6407] Re: CP2K Hangs   Manav Kumar
• [CP2K:6407] Re: CP2K Hangs   Manav Kumar
• collective variables in NPT metadynamics   Wei Lai
• collective variables in NPT metadynamics   Wei Lai
• Multi-threading not actually working on another machine   Alfio Lazzaro
• Multi-threading not actually working on another machine   Alfio Lazzaro
• [CP2K:8651] Aluminium TZV2P-MOLOPT BASIS SET   S Ling
• [CP2K:8663] bond energy and BSSE in cp2k   S Ling
• [CP2K:8666] bond energy and BSSE in cp2k   S Ling
• [CP2K:8694] meaning of global and subconfigurations in bsse calculation   S Ling
• [CP2K:8701] Error of Hybrid DFT   S Ling
• Isolated system Geometry Optimizations   Babgen Manookian
• Isolated system Geometry Optimizations   Babgen Manookian
• Isolated system Geometry Optimizations   Babgen Manookian
• [CP2K:8709] Libinit compilation   Dominik 'Rathann' Mierzejewski
• questions about TDDFPT2   NUCP2K
• PLUMED output files update   Luiz Fernando Lopes Oliveira
• [CP2K:6407] Re: CP2K Hangs   Luiz Fernando Lopes Oliveira
• [CP2K:6407] Re: CP2K Hangs   Luiz Fernando Lopes Oliveira
• PLUMED output files update   Luiz Fernando Lopes Oliveira
• [CP2K:6407] Re: CP2K Hangs   Luiz Fernando Lopes Oliveira
• FIST MD restart atom reordering not suppressed and problem with velocities & fixed atoms   E R
• Libinit compilation   Reza
• [CP2K:8704] Libinit compilation   Reza
• [CP2K:8706] Libinit compilation   Reza
• [CP2K:8706] Libinit compilation   Reza
• Libinit compilation   Reza
• [CP2K:8708] Libinit compilation   Reza
• [CP2K:8708] Libinit compilation   Reza
• Libinit compilation   Reza
• Libinit compilation   Reza
• [CP2K:8557] Runtime fail during regtest   Dries Van Rompaey
• [CP2K:8687] Compilling problems   Jörg Saßmannshausen
• [CP2K:8689] Re: Compilling problems   Jörg Saßmannshausen
• [CP2K:8692] Re: Compilling problems   Jörg Saßmannshausen
• CI-NEB calculation: crashes   Jörg Saßmannshausen
• [CP2K:8750] Re: CI-NEB calculation: crashes   Jörg Saßmannshausen
• [CP2K:8668] H20-64 performance benchmark   Ari Paavo Seitsonen
• [CP2K:8672] How to calculate Fermi energy of metals?   Ari Paavo Seitsonen
• [CP2K:8664] Re: Comparison between CP2K and Quantum Espresso   Ari Paavo Seitsonen
• [CP2K:8721] Some problems in DFT-MD   Ari Paavo Seitsonen
• Geometry optimization of SiO2   Shun
• [CP2K:8652] Geometry optimization of SiO2   Shun
• Error of Hybrid DFT   Shun
• bond energy and BSSE in cp2k   David T
• Comparison between CP2K and Quantum Espresso   David T
• [CP2K:8663] bond energy and BSSE in cp2k   David T
• [CP2K:8666] bond energy and BSSE in cp2k   David T
• meaning of global and subconfigurations in bsse calculation   David T
• [CP2K:8694] meaning of global and subconfigurations in bsse calculation   David T
• Multi-threading not actually working on another machine   William Tao
• B3LYP   William Tao
• Multi-threading not actually working on another machine   William Tao
• vibration frequency intensity   William Tao
• Problems running XAS calculations   Roman Tsyshevskiy
• Vacuum level for charged systems   Matt W
• Vacuum level for charged systems   Matt W
• questions about TDDFPT2   Matt W
• [CP2K:8672] How to calculate Fermi energy of metals?   Matt W
• [CP2K:8672] How to calculate Fermi energy of metals?   Matt W
• Libinit compilation   Matt W
• CI-NEB calculation: crashes   Matt W
• a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier   Fangyong Yan
• Vacuum level for charged systems   Nuri Yazdani
• Vacuum level for charged systems   Nuri Yazdani
• Vacuum level for charged systems   Nuri Yazdani
• Vacuum level for charged systems   Nuri Yazdani
• Computing total energy with -RESTART.wfn and no SCF iterations   Nuri Yazdani
• Computing total energy with -RESTART.wfn and no SCF iterations   Nuri Yazdani
• Computing total energy with -RESTART.wfn and no SCF iterations   Nuri Yazdani
• Computing total energy with -RESTART.wfn and no SCF iterations   Nuri Yazdani
• Binary restart file does not work   Yiyang
• Binary restart file does not work   Yiyang
• [CP2K:8640] Tersoff potentials with many elements   hut... at chem.uzh.ch
• [CP2K:8645] Comparison between CP2K and Quantum Espresso   hut... at chem.uzh.ch
• [CP2K:8652] Geometry optimization of SiO2   hut... at chem.uzh.ch
• [CP2K:8695] Isolated system Geometry Optimizations   hut... at chem.uzh.ch
• [CP2K:8704] Libinit compilation   hut... at chem.uzh.ch
• [CP2K:8706] Libinit compilation   hut... at chem.uzh.ch
• [CP2K:8709] Libinit compilation   hut... at chem.uzh.ch
• [CP2K:8708] Libinit compilation   hut... at chem.uzh.ch
• [CP2K:8716] Re: Isolated system Geometry Optimizations   hut... at chem.uzh.ch
• [CP2K:8724] Dispersion energy in different versions of CP2K   hut... at chem.uzh.ch
• [CP2K:8745] Re: Isolated system Geometry Optimizations   hut... at chem.uzh.ch
• Distance colvar using Centre-of-Mass   cjor
• How to calculate Fermi energy of metals?   ashish dabral
• [CP2K:8672] How to calculate Fermi energy of metals?   ashish dabral
• [CP2K:8672] How to calculate Fermi energy of metals?   ashish dabral
• [CP2K:8672] How to calculate Fermi energy of metals?   ashish dabral
• Aluminium TZV2P-MOLOPT BASIS SET   donaldducksdaughter
• [CP2K:8651] Aluminium TZV2P-MOLOPT BASIS SET   donaldducksdaughter
• Some problems in DFT-MD   jian... at gmail.com
• [CP2K:8721] Some problems in DFT-MD   jian... at gmail.com
• Compilling problems   rdela... at gmail.com
• Compilling problems   rdela... at gmail.com
• [CP2K:8689] Re: Compilling problems   rdela... at gmail.com
• Comparison between CP2K and Quantum Espresso   tfran... at gmail.com
• [CP2K:8645] Comparison between CP2K and Quantum Espresso   tfran... at gmail.com
• Comparison between CP2K and Quantum Espresso   tfran... at gmail.com
• Is there some code to read, write and modify WFN files   feihu liu
• convergence problem of EPR calculation   feihu liu
• vibration frequency intensity   jia... at vt.edu

Last message date: Tue Feb 28 15:25:03 UTC 2017
Archived on: Thu Mar 3 11:47:39 UTC 2022

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