February 2015 Archives by subject

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Starting: Wed Feb 4 18:44:59 UTC 2015
Ending: Fri Feb 27 19:06:36 UTC 2015
Messages: 111

• [CP2K:3995] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe   Rizwan Nabi
• [CP2K:6056] Re: A compile problem of cp2k with plumed   Ralph Koitz
• [CP2K:6056] Re: A compile problem of cp2k with plumed   Abhi
• [CP2K:6058] Re: A compile problem of cp2k with plumed   Ralph Koitz
• [CP2K:6060] MM in CP2K   Teodoro Laino
• [CP2K:6060] MM in CP2K   Rolf David
• [CP2K:6065] Trouble with CELL_OPT with unit cells of different sizes   Zhendong Guo
• [CP2K:6073] GTH basis set generation for lanthanide ions-cp2k   S Ling
• [CP2K:6073] GTH basis set generation for lanthanide ions-cp2k   Rizwan Nabi
• [CP2K:6073] GTH basis set generation for lanthanide ions-cp2k   S Ling
• [CP2K:6073] GTH basis set generation for lanthanide ions-cp2k   Rizwan Nabi
• [CP2K:6076] EXTERNAL_POTENTIAL does not work with semi-empirical methods and SCC-DFTB   Teodoro Laino
• [CP2K:6080] EXTERNAL_POTENTIAL does not work with semi-empirical methods and SCC-DFTB   Teodoro Laino
• [CP2K:6083] Topology error QMMM or MM   Teodoro Laino
• [CP2K:6087] Topology error QMMM or MM   Teodoro Laino
• [CP2K:6090] DFTB3 and DFTB-D3   hut... at chem.uzh.ch
• [CP2K:6090] DFTB3 and DFTB-D3   Linc
• [CP2K:6092] Topology error QMMM or MM   Teodoro Laino
• [CP2K:6095] GTH basis set generation for lanthanide ions-cp2k   hut... at chem.uzh.ch
• [CP2K:6095] GTH basis set generation for lanthanide ions-cp2k   Rizwan Nabi
• [CP2K:6095] Topology error QMMM or MM   hut... at chem.uzh.ch
• [CP2K:6097] Topology error QMMM or MM   luca
• [CP2K:6097] Topology error QMMM or MM   luca
• [CP2K:6104] Re: Is it possible to set charge on a specific atom in a system?   Zhendong Guo
• [CP2K:6104] Re: Is it possible to set charge on a specific atom in a system?   Jingyun Ye
• [CP2K:6104] Re: Is it possible to set charge on a specific atom in a system?   Samuel Andermatt
• [CP2K:6104] Re: Is it possible to set charge on a specific atom in a system?   Florian Schiffmann
• [CP2K:6104] Re: Is it possible to set charge on a specific atom in a system?   Marcella Iannuzzi
• [CP2K:6108] Energy result of geometry optimization is not global minimum   hut... at chem.uzh.ch
• [CP2K:6120] Re: Issue with symmetry   Laszlo Ryan Seress
• [CP2K:6120] Re: Issue with symmetry   S Ling
• [CP2K:6122] Re: Issue with symmetry   Laszlo Ryan Seress
• [CP2K:6122] Re: Issue with symmetry   S Ling
• [CP2K:6123] Re: Issue with symmetry   Laszlo Ryan Seress
• [CP2K:6123] Re: Issue with symmetry   S Ling
• [CP2K:6126] Re: Issue with symmetry   Laszlo Ryan Seress
• [CP2K:6126] Re: Issue with symmetry   S Ling
• [CP2K:6126] Re: Issue with symmetry   Matt W
• [CP2K:6129] Re: Issue with symmetry   Laszlo Ryan Seress
• [CP2K:6130] Non-integer total number of Alpha/Beta Electrons   Matthias Krack
• [CP2K:6130] Non-integer total number of Alpha/Beta Electrons   M. Brehm
• [CP2K:6130] Non-integer total number of Alpha/Beta Electrons   Marcella Iannuzzi
• [CP2K:6130] Non-integer total number of Alpha/Beta Electrons   M. Brehm
• [CP2K:6137] EXTERNAL_POTENTIAL does not work with semi-empirical methods and SCC-DFTB   Xiao Hang
• [CP2K:6138] PSF file for huge systems   Teodoro Laino
• [CP2K:6138] PSF file for huge systems   luca
• [CP2K:6138] PSF file for huge systems   Pawel Wityk
• [CP2K:6143] Topology error QMMM or MM   Christian Jorgensen
• [CP2K:6143] Topology error QMMM or MM   Christian Jorgensen
• [CP2K:6144] EXTERNAL_POTENTIAL does not work with semi-empirical methods and SCC-DFTB   Xiao Hang
• [CP2K:6144] EXTERNAL_POTENTIAL does not work with semi-empirical methods and SCC-DFTB   Matt W
• [CP2K:6144] EXTERNAL_POTENTIAL does not work with semi-empirical methods and SCC-DFTB   Hang Xiao
• [CP2K:6147] Re: Regression testing CP2K 2.6.0   Justin Oelgoetz
• [CP2K:6150] Topology error QMMM or MM   Christian Jorgensen
• [CP2K:6150] Topology error QMMM or MM   Christian Jorgensen
• [CP2K:6152] How do I determine the energy of molecular orbital from the output file?   Zhendong Guo
• [CP2K:6152] How do I determine the energy of molecular orbital from the output file?   Ari Paavo Seitsonen
• [CP2K:6155] Basis Sets and Kinds and Amber   Teodoro Laino
• [CP2K:6155] Basis Sets and Kinds and Amber   Rolf David
• [CP2K:6156] Topology error QMMM or MM   Christian Jorgensen
• [CP2K:6157] Re: polarizability calculations   hut... at chem.uzh.ch
• A compile problem of cp2k with plumed   Bin Gu
• Announcement: CP2K input generator for Avogadro 2   Vedran Miletić
• Announcement: CP2K input generator for Avogadro 2   Ole Schütt
• Basis Sets and Kinds and Amber   Rolf David
• Bend potential having no effect & excluding specific electrostatic interactions   Christopher Mauney
• Bend potential having no effect & excluding specific electrostatic interactions   Christopher Mauney
• Bug in the Kerker mixing   Ali Akbari
• Bug in the Kerker mixing   Matt W
• Bug in the Kerker mixing   Ali Akbari
• Bug in the Kerker mixing   Matt W
• cp2k 2.6.0 compilation on cygwin   brhr
• cp2k 2.6.0 compilation on cygwin   Samuel Andermatt
• cp2k 2.6.0 compilation on cygwin   brhr
• DDAP SPIN DENSITY charges   Simone Piccinin
• DFT+U dE[U]/dP(i,j)   Marco
• DFT+U dE[U]/dP(i,j)   Matthias Krack
• DFTB3 and DFTB-D3   Linc
• Energy result of geometry optimization is not global minimum   Atthar Luqman Ivansyah
• Energy result of geometry optimization is not global minimum   Samuel Andermatt
• EXTERNAL_POTENTIAL does not work with semi-empirical methods and SCC-DFTB   Hang Xiao
• GFORTRAN Parallel executables not running in parallel   Christopher O'Brien
• GTH basis set generation for lanthanide ions-cp2k   Rizwan Nabi
• Hartree Fock Exchange of LC-BLYP and LC_wPBE Functional   Raghavendra V
• How do I determine the energy of molecular orbital from the output file?   Atthar Luqman Ivansyah
• How to specify the magnetic moment of each atom?   stclair
• How to specify the magnetic moment of each atom?   Matt W
• How to specify the magnetic moment of each atom?   S Ling
• How to specify the magnetic moment of each atom?   stclair
• How to specify the magnetic moment of each atom?   stclair
• Is it possible to set charge on a specific atom in a system?   Jingyun Ye
• Is it possible to set charge on a specific atom in a system?   Florian Schiffmann
• Issue with symmetry   Laszlo Ryan Seress
• Issue with symmetry   S Ling
• MM in CP2K   Rolf David
• Non-integer total number of Alpha/Beta Electrons   M. Brehm
• NPAR (Vasp) equivalent in CP2K   Satish Kumar
• NPAR (Vasp) equivalent in CP2K   Florian Schiffmann
• NPAR (Vasp) equivalent in CP2K   Satish Kumar
• polarizability calculations   marta bon
• PSF file for huge systems   Pawel Wityk
• q-TIP4P/F   daniel.... at gmail.com
• Regression testing CP2K 2.6.0   Justin Oelgoetz
• Regression testing CP2K 2.6.0   Matthias Krack
• sign of hartree potential   labicia
• sign of hartree potential   Matt W
• Temp control problem, OT convergence problem, Langevin dynamics SGCPMD   Lila Bouëssel Du Bourg
• Topology error QMMM or MM   cjor
• Trouble with CELL_OPT with unit cells of different sizes   Du Zhang
• Trouble with CELL_OPT with unit cells of different sizes   Du Zhang
• Trouble with CELL_OPT with unit cells of different sizes   Matt W

Last message date: Fri Feb 27 19:06:36 UTC 2015
Archived on: Thu Mar 3 11:47:34 UTC 2022

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