August 2013 Archives by subject

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Starting: Thu Aug 1 23:01:36 UTC 2013
Ending: Wed Aug 28 16:12:18 UTC 2013
Messages: 84

• [CP2K:4504] building hybrid MPI+OpenMP   Iain Bethune
• [CP2K:4510] CP2K 2.0.4 compilation failed while testing libraries   Fahimeh Baftizadeh
• [CP2K:4512] Overestimate Cu lattice parameter   hut... at pci.uzh.ch
• [CP2K:4512] Overestimate Cu lattice parameter   Duy Le
• [CP2K:4512] Overestimate Cu lattice parameter   Ari Paavo Seitsonen
• [CP2K:4513] Overestimate Cu lattice parameter   hut... at pci.uzh.ch
• [CP2K:4514] Overestimate Cu lattice parameter   Duy Le
• [CP2K:4516] Overestimate Cu lattice parameter   Duy Le
• [CP2K:4525] building hybrid MPI+OpenMP   Steve Schmerler
• [CP2K:4528] Energy difference across different versions of cp2k   hut... at pci.uzh.ch
• [CP2K:4531] Questions about the section Mixing in the XAS calculation   marcella Iannuzzi
• [CP2K:4532] Re: Comparing the energy from cp2k and gromacs   Peter Mamonov
• [CP2K:4532] Re: Comparing the energy from cp2k and gromacs   Fahimeh Baftizadeh
• [CP2K:4534] The source code where ewald sum is implemented?   hut... at pci.uzh.ch
• [CP2K:4538] error info with dftd3 for H2O molecule   hut... at pci.uzh.ch
• [CP2K:4538] error info with dftd3 for H2O molecule   JianJun Yang
• [CP2K:4540] Re: Comparing the energy from cp2k and gromacs   Peter Mamonov
• [CP2K:4542] Ewald and charged simulation box   Teodoro Laino
• [CP2K:4545] error in reading amber topology   Teodoro Laino
• [CP2K:4547] Does CP2K still support TDDFT module ?   hut... at pci.uzh.ch
• [CP2K:4549] Bulk modulus of silicon with CP2K   hut... at pci.uzh.ch
• [CP2K:4549] Bulk modulus of silicon with CP2K   leila salimi
• [CP2K:4550] Bulk modulus of silicon with CP2K   Süle Péter
• [CP2K:4550] Bulk modulus of silicon with CP2K   hut... at pci.uzh.ch
• [CP2K:4552] Bulk modulus of silicon with CP2K   leila salimi
• [CP2K:4557] problem with METHOD MP2   hut... at pci.uzh.ch
• [CP2K:4557] problem with METHOD MP2   Mahjoubi Khaled
• [CP2K:4562] Re: FFT problems for large cell   hut... at pci.uzh.ch
• [CP2K:4564] RESP charges   Dorothea Golze
• [CP2K:4565] RESP charges   Carlos Campana
• [CP2K:4566] RESP charges   Dorothea Golze
• [CP2K:4567] RESP charges   Carlos Campana
• [CP2K:4568] RESP charges   anirban mondal
• [CP2K:4568] RESP charges   Matthias Krack
• [CP2K:4570] BAND calculation with 16 frames   Teodoro Laino
• [CP2K:4571] BAND calculation with 16 frames   Carlos Campana
• [CP2K:4571] BAND calculation with 16 frames   Jörg Saßmannshausen
• [CP2K:4573] RESP charges   Dorothea Golze
• [CP2K:4575] BAND calculation with 16 frames   Jörg Saßmannshausen
• [CP2K:4577] Re: Quickstep: SCF Energy increasing after few outer-SCF cycles   SRKC Sharma Yamijala
• [CP2K:4582] compilation failure of cp2k-13093 with intel compiler   Iain Bethune
• [CP2K:4583] error: cp_fm_cholesky_decompose processor   marcella Iannuzzi
• [CP2K:4585] IR of H2O molecule   Ari Paavo Seitsonen
• [CP2K:4585] IR of H2O molecule   Florian Schiffmann
• [CP2K:4585] IR of H2O molecule   JianJun Yang
• [CP2K:4594] Re: MP2 Spin Density   hut... at pci.uzh.ch
• Applying External Electric Field to quickstep MD   David Stelter
• Applying External Electric Field to quickstep MD   David Stelter
• BAND calculation with 16 frames   Jörg Saßmannshausen
• Bulk modulus of silicon with CP2K   leila
• Comparing the energy from cp2k and gromacs   Fahimeh Baftizadeh
• Comparing the energy from cp2k and gromacs   Fahimeh Baftizadeh
• compilation failure of cp2k-13093 with intel compiler   jsho
• Does CP2K still support TDDFT module ?   Sharma SRK Chaitanya Yamijala
• Energy difference across different versions of cp2k   Samuel Lamphier
• Energy difference across different versions of cp2k   Florian Schiffmann
• Energy units and PBC   Fahimeh Baftizadeh
• Energy units and PBC   David Stelter
• Energy units and PBC   Fahimeh Baftizadeh
• Energy units and PBC   David Stelter
• Energy units and PBC   Fahimeh Baftizadeh
• error: cp_fm_cholesky_decompose processor   anirban mondal
• error info with dftd3 for H2O molecule   JianJun Yang
• error in reading amber topology   Geoffrey Wood
• Ewald and charged simulation box   Gianni Carifaccia
• FFT problems for large cell   Alex Vozny
• FFT problems for large cell   Florian Schiffmann
• FFT problems for large cell   Alex Vozny
• FFT problems for large cell   Florian Schiffmann
• FFT problems for large cell   Alex Vozny
• IR of H2O molecule   JianJun Yang
• MP2 Spin Density   StKolev
• MP2 Spin Density   StKolev
• Overestimate Cu lattice parameter   Duy Le
• problem with METHOD MP2   Mahjoubi Khaled
• Questions about the section Mixing in the XAS calculation   Ali Akbari
• Quickstep: SCF Energy increasing after few outer-SCF cycles   Sharma SRK Chaitanya Yamijala
• Quickstep: SCF Energy increasing after few outer-SCF cycles   Matt W
• Quickstep: SCF Energy increasing after few outer-SCF cycles   Florian Schiffmann
• Quickstep: SCF Energy increasing after few outer-SCF cycles   Sharma SRK Chaitanya Yamijala
• RESP charges   anirban mondal
• ROKS in cp2k   Gül
• ROKS in cp2k   StKolev
• The source code where ewald sum is implemented?   bfg

Last message date: Wed Aug 28 16:12:18 UTC 2013
Archived on: Thu Mar 3 11:47:31 UTC 2022

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