October 2017 Archives by subject

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Starting: Sun Oct 1 00:39:21 UTC 2017
Ending: Tue Oct 31 19:02:16 UTC 2017
Messages: 96

• [CP2K:6144] EXTERNAL_POTENTIAL does not work with semi-empirical methods and SCC-DFTB   jts2t... at gmail.com
• [CP2K:9525] Convergence problem   Ari Paavo Seitsonen
• [CP2K:9551] Re: k-point in CP2K 3.0 for GGA functional   Conrad Johnston
• [CP2K:9551] Re: k-point in CP2K 3.0 for GGA functional   Ozan Dernek
• [CP2K:9563] localized charge on the surface   hut... at chem.uzh.ch
• [CP2K:9574] convergence problems when melting SiC at high pressure   hut... at chem.uzh.ch
• [CP2K:9575] libxc-4.0   hut... at chem.uzh.ch
• [CP2K:9576] convergence problems when melting SiC at high pressure   Fernan Saiz
• [CP2K:9582] convergence problems when melting SiC at high pressure   hut... at chem.uzh.ch
• [CP2K:9583] convergence problems when melting SiC at high pressure   Fernan Saiz
• [CP2K:9583] convergence problems when melting SiC at high pressure   Marcella Iannuzzi
• [CP2K:9586] convergence problems when melting SiC at high pressure   Fernan Saiz
• [CP2K:9588] KEEP_ANGLES not possible in CELL_OPT using BFGS   Krack Matthias (PSI)
• [CP2K:9588] KEEP_ANGLES not possible in CELL_OPT using BFGS   Tobias Binninger
• [CP2K:9590] SCF_GUESS   hut... at chem.uzh.ch
• [CP2K:9590] SCF_GUESS   Xiaoming Wang
• [CP2K:9591] KEEP_ANGLES not possible in CELL_OPT using BFGS   Krack Matthias (PSI)
• [CP2K:9591] KEEP_ANGLES not possible in CELL_OPT using BFGS   Tobias Binninger
• [CP2K:9594] KEEP_ANGLES not possible in CELL_OPT using BFGS   Krack Matthias (PSI)
• [CP2K:9594] KEEP_ANGLES not possible in CELL_OPT using BFGS   Tobias Binninger
• [CP2K:9594] KEEP_ANGLES not possible in CELL_OPT using BFGS   polla... at gmail.com
• [CP2K:9607] What is the default potential used with TPSS functional?   hut... at chem.uzh.ch
• [CP2K:9609] What is the default potential used with TPSS functional?   Ada Sedova
• Chimera plugins for Tetr and Lev00   iain.b... at stfc.ac.uk
• CONDITIONED_DISTANCE and the adsorption of H+ onto a surface   Luca
• Convergence problem   Ozan Dernek
• convergence problems when melting SiC at high pressure   Fernan Saiz
• CRAZY crashes without error   Matthijs Lasure
• CRAZY crashes without error   Alfio Lazzaro
• error: CP2K and libint were compliled with different LIBINT_MAX_AM   feihu liu
• error: CP2K and libint were compliled with different LIBINT_MAX_AM   feihu liu
• Geometry Optimization getting stuck after 9 steps   Aniruddha Dive
• grap.sopt with more than 4 colvars   Luca
• how to define time-dependent function   Zhiyao Duan
• In which orbital is an excess electron placed in charged system?   Fernan Saiz
• In which orbital is an excess electron placed in charged system?   Matt W
• In which orbital is an excess electron placed in charged system?   Fernan Saiz
• k-point in CP2K 3.0 for GGA functional   Ozan Dernek
• k-point in CP2K 3.0 for GGA functional   Conrad
• k-point in CP2K 3.0 for GGA functional   Ozan Dernek
• KEEP_ANGLES not possible in CELL_OPT using BFGS   Tobias Binninger
• libxc-4.0   Luca
• localized charge on the surface   Amin
• MO cube file index for ROKS calculation   Xiaoming Wang
• Model fails quickly with segmentation fault   Faraz H
• MP2 CPASSERT failed   katarína stančiaková
• MP2 CPASSERT failed   Vladimir Rybkin
• Nonperiodic Poisson solvers   Jadzia
• NVT simulation in CP2K   Munmun Khatua
• NVT simulation in CP2K   Vladimir Rybkin
• NVT simulation in CP2K   Munmun Khatua
• NVT simulation in CP2K   Munmun Khatua
• NVT simulation in CP2K   Vladimir Rybkin
• NVT simulation in CP2K   Munmun Khatua
• NVT simulation in CP2K   Vladimir Rybkin
• NVT simulation in CP2K   Munmun Khatua
• NVT simulation in CP2K   Munmun Khatua
• NVT simulation in CP2K   Munmun Khatua
• odd behavior of NEB calculations   Xiaoming Wang
• optimal performance for frequency calculations in parallel   Ada Sedova
• Permanent position as an „HPC-specialist“   Thomas Kühne
• QM/MM wth core-shell model   liuxians... at gmail.com
• QM/MM wth core-shell model   Matt W
• QM/MM wth core-shell model   liuxians... at gmail.com
• QM/MM wth core-shell model   liuxians... at gmail.com
• QMMM setup for alanine in methanol   jts2t... at gmail.com
• Release of CP2K version 5.1   Matthias Krack
• restarting NPT MD   Luca
• restarting NPT MD   Marcella Iannuzzi
• restarting NPT MD   Luca
• restarting NPT MD   Matt W
• restarting NPT MD   Marcella Iannuzzi
• restarting NPT MD   Luca
• restarting NPT MD   Matt W
• restarting NPT MD   Luca
• restarting NPT MD   Matt W
• restarting NPT MD   Luca
• Restart well-tempered metadynamics with a new WTGAMMA?   gl... at bristol.ac.uk
• Restart well-tempered metadynamics with a new WTGAMMA?   Marcella Iannuzzi
• SCCS geo_opt   Sylvia Ninova
• SCF_GUESS   Xiaoming Wang
• Segmentation fault with gcc 7.2.0   Anton Kudelin
• Segmentation fault with gcc 7.2.0   Alfio Lazzaro
• Segmentation fault with gcc 7.2.0   Anton Kudelin
• Segmentation fault with gcc 7.2.0   Alfio Lazzaro
• Segmentation fault with gcc 7.2.0   Anton Kudelin
• Segmentation fault with gcc 7.2.0   Alfio Lazzaro
• Segmentation fault with gcc 7.2.0   Anton Kudelin
• Should the system be charge neutrality in QS calculation   Ke Zhou
• Should the system be charge neutrality in QS calculation   Nico Holmberg
• Thermal Integration with combin_colvar   stclair
• too high binding energy   eft rsd
• too high binding energy   Matt W
• Two models failed regression testing   Faraz H
• Unrestricted geometry optimization   ZILING LUO
• What is the default potential used with TPSS functional?   Ada Sedova

Last message date: Tue Oct 31 19:02:16 UTC 2017
Archived on: Thu Mar 3 11:47:40 UTC 2022

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