May 2015 Archives by author

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Starting: Fri May 1 13:44:08 UTC 2015
Ending: Sat May 30 00:49:10 UTC 2015
Messages: 122

• Only CELL_OPT with the given structure of the molecule   Samuel Andermatt
• DENSITY_PROPAGATION with the AUXILIARY_DENSITY_MATRIX_METHOD   Samuel Andermatt
• more than one node slow the md run   Samuel Andermatt
• Is wb97xd functional included in CP2K?   Samuel Andermatt
• New variables in MD simulation   Samuel Andermatt
• [CP2K:6111] Re: cp2K build problems   Abhishek Bagusetty
• [PATCH] directly look up filenames in datadir   Michael Banck
• [CP2K:5974] CP2K version 2.6 released   Michael Banck
• [CP2K:6452] Re: [PATCH] directly look up filenames in datadir   Michael Banck
• [CP2K:6454] Re: [PATCH] directly look up filenames in datadir   Michael Banck
• [CP2K:6519] cp2K build problems   Iain Bethune
• [CP2K:6522] issues in compiling cp2k on IBM-BG.Q   Iain Bethune
• [CP2K:6556] Checking for a True Minima   Iain Bethune
• [CP2K:6559] Checking for a True Minima   Iain Bethune
• AD(average density) method for Self Interaction Correction error   Andrei Buin
• Error occured when using the basis set for Ce   X Gao
• Error occured when using the basis set for Ce   X Gao
• [CP2K:6476] Re: Memory problem when using ELPA   Andreas Glöss
• a GEO_OPT calculation of calcite   Mengjia He
• a GEO_OPT calculation of calcite   Mengjia He
• a GEO_OPT calculation of calcite   Mengjia He
• [CP2K:4854] The order of Wannier orbital indices in the output files.   Houwen
• [CP2K:3942] PES Scan B3LYP   Houwen
• [CP2K:6455] PES Scan B3LYP   Houwen
• Is wb97xd functional included in CP2K?   Houwen
• Memory problem when using ELPA   Marcella Iannuzzi
• Memory problem when using ELPA   Marcella Iannuzzi
• ANNOUNCEMENT 4th CP2K CECAM TUTORIAL   Marcella Iannuzzi
• Coordination Collective Variable: Report but don't spawn hills   Marcella Iannuzzi
• NMR (orbital shielding ) problems with hybrid functional   Marcella Iannuzzi
• Specify separate hill heights (WW) for COLVARS using Metadynamics   Marcella Iannuzzi
• MULTIPLICITY PROBLEM WITH POLYMETALLIC COMPLEXES   Marcella Iannuzzi
• Correct volume of the simulation box   Marcella Iannuzzi
• overlap matrix in cartesian coordinates   Ivan Infante
• [CP2K:4854] The order of Wannier orbital indices in the output files.   JQ
• [CP2K:5406] file of density   JQ
• Memory problem when using ELPA   Jean-Marie
• Memory problem when using ELPA   Jean-Marie
• Memory problem when using ELPA   Jean-Marie
• [CP2K:6596] manual for the biginner   Navin K Kafle
• CP2K 2.6.1 released   Matthias Krack
• reading dcd files   Matthias Krack
• [CP2K:6526] Re: reading dcd files   Matthias Krack
• [CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM)   Teodoro Laino
• [CP2K:6521] The deformation of Mackay icosahedral Au55 nanopartical   Lei Li
• a GEO_OPT calculation of calcite   S Ling
• a GEO_OPT calculation of calcite   S Ling
• HF Energy calculation with Pb   S Ling
• Is wb97xd functional included in CP2K?   S Ling
• DENSITY_PROPAGATION with the AUXILIARY_DENSITY_MATRIX_METHOD   Luca
• DENSITY_PROPAGATION with the AUXILIARY_DENSITY_MATRIX_METHOD   Luca
• DENSITY_PROPAGATION with the AUXILIARY_DENSITY_MATRIX_METHOD   Luca
• DENSITY_PROPAGATION with the AUXILIARY_DENSITY_MATRIX_METHOD   Luca
• issues in compiling cp2k on IBM-BG.Q   Luca
• issues in compiling cp2k on IBM-BG.Q   Luca
• Checking for a True Minima   Olivia Lynes
• [CP2K:6557] Checking for a True Minima   Olivia Lynes
• manual for the biginner   Sandro Marmitt
• Finite-electronic-temperature DFT study   Max
• [CP2K:6462] Re: Memory problem when using ELPA   Dominik 'Rathann' Mierzejewski
• [CP2K:6476] Re: Memory problem when using ELPA   Dominik 'Rathann' Mierzejewski
• manual for the biginner   NKK
• MULTIPLICITY PROBLEM WITH POLYMETALLIC COMPLEXES   Rizwan Nabi
• [CP2K:6542] Re: MULTIPLICITY PROBLEM WITH POLYMETALLIC COMPLEXES   Rizwan Nabi
• [CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM)   Rizwan Nabi
• Coordination Collective Variable: Report but don't spawn hills   Christopher O'Brien
• Coordination Collective Variable: Report but don't spawn hills   Christopher O'Brien
• Specify separate hill heights (WW) for COLVARS using Metadynamics   Christopher O'Brien
• Atomization Energy calcualtion   ABHIRUP PATRA
• Atomization Energy calcualtion   ABHIRUP PATRA
• Meta-GGA PP generation   ABHIRUP PATRA
• [CP2K:6441] Problems with GAPW + external potential   Juha Ritala
• [CP2K:6441] Problems with GAPW + external potential   Juha Ritala
• [CP2K:6557] Checking for a True Minima   Jörg Saßmannshausen
• DENSITY_PROPAGATION with the AUXILIARY_DENSITY_MATRIX_METHOD   Florian Schiffmann
• Only CELL_OPT with the given structure of the molecule   Florian Schiffmann
• Atomization Energy calcualtion   Florian Schiffmann
• [CP2K:6529] Re: Only CELL_OPT with the given structure of the molecule   Florian Schiffmann
• DENSITY_PROPAGATION with the AUXILIARY_DENSITY_MATRIX_METHOD   Florian Schiffmann
• [CP2K:6557] Checking for a True Minima   Florian Schiffmann
• [CP2K:6557] Checking for a True Minima   Florian Schiffmann
• reading dcd files   Steve Schmerler
• [CP2K:6526] Re: reading dcd files   Steve Schmerler
• [CP2K:6528] Re: reading dcd files   Steve Schmerler
• [CP2K:6529] Re: reading dcd files   Steve Schmerler
• [PATCH] directly look up filenames in datadir   Ole Schütt
• [CP2K:6452] Re: [PATCH] directly look up filenames in datadir   Ole Schütt
• [CP2K:6526] Re: reading dcd files   Ole Schütt
• [CP2K:6528] Re: reading dcd files   Ole Schütt
• [CP2K:6538] The net charge of MULLIKEN analysis for SE method depend on number of cores used   Bharat Sharma
• Calculating the BSSE   Geng Sun
• SCF always not converged in molecule that has ionic interaction (running QMMM)   Linda Sundarti
• [CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM)   Linda Sundarti
• cp2k-2.6.1 and 2.5.1 compilation error with GPU   Shraddhs Vora
• a GEO_OPT calculation of calcite   Matt W
• [CP2K:6441] Problems with GAPW + external potential   Matt W
• [CP2K:6556] Checking for a True Minima   Matt W
• [CP2K:6455] PES Scan B3LYP   SRKC Sharma Yamijala
• HF Energy calculation with Pb   Nuri Yazdani
• HF Energy calculation with Pb   Nuri Yazdani
• Correct volume of the simulation box   bharat
• [CP2K:6441] Problems with GAPW + external potential   hut... at chem.uzh.ch
• [CP2K:6497] overlap matrix in cartesian coordinates   hut... at chem.uzh.ch
• [CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM)   hut... at chem.uzh.ch
• [CP2K:6507] parallel running cross nodes problem   hut... at chem.uzh.ch
• [CP2K:6513] Is there an easy way to use none default parameters for SE calculations?   hut... at chem.uzh.ch
• Lagrange Multipliers 0   bradko... at gmail.com
• MM energy blow up after 2 steps although Geo opt works in QMMM   ghislain.m... at gmail.com
• MM energy blow up after 2 steps although Geo opt works in QMMM   ghislain.m... at gmail.com
• more than one node slow the md run   jumin... at gmail.com
• more than one node slow the md run   jumin... at gmail.com
• parallel running cross nodes problem   jumin... at gmail.com
• The deformation of Mackay icosahedral Au55 nanopartical   yangy... at gmail.com
• New variables in MD simulation   tao liu
• Only CELL_OPT with the given structure of the molecule   arobendo mondal
• [CP2K:6529] Re: Only CELL_OPT with the given structure of the molecule   arobendo mondal
• [CP2K:6529] Re: Only CELL_OPT with the given structure of the molecule   arobendo mondal
• NMR, Orbital shielding and Fermicontact with hybrid functionals   arobendo mondal
• NMR (orbital shielding ) problems with hybrid functional   arobendo mondal
• a GEO_OPT calculation of calcite   何梦佳
• Is there an easy way to use none default parameters for SE calculations?   姚懿
• The net charge of MULLIKEN analysis for SE method depend on number of cores used   姚懿

Last message date: Sat May 30 00:49:10 UTC 2015
Archived on: Thu Mar 3 11:47:35 UTC 2022

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