October 2016 Archives by subject

• Messages sorted by: [ thread ] [ author ] [ date ]
• More info on this list...

Starting: Sun Oct 2 20:37:48 UTC 2016
Ending: Mon Oct 31 19:15:52 UTC 2016
Messages: 123

• [CP2K:7271] Difficulty with vibrational analysis   Satish Kumar
• [CP2K:7721] Transition State Optimization with Dimer Method   Megha Anand
• [CP2K:8203] Velocities   hut... at chem.uzh.ch
• [CP2K:8206] CP2K/ASE vibration analysis question   Ole Schütt
• [CP2K:8206] CP2K/ASE vibration analysis question   Chanwoo Noh
• [CP2K:8211] DATA_DIR (was: Release of CP2K version 4.1)   Ole Schütt
• [CP2K:8211] DATA_DIR (was: Release of CP2K version 4.1)   Krack Matthias (PSI)
• [CP2K:8212] DATA_DIR (was: Release of CP2K version 4.1)   Michael Banck
• [CP2K:8215] CP2K/ASE vibration analysis question   Iain Bethune
• [CP2K:8215] CP2K/ASE vibration analysis question   Chanwoo Noh
• [CP2K:8215] DATA_DIR (was: Release of CP2K version 4.1)   Dominik 'Rathann' Mierzejewski
• [CP2K:8216] DATA_DIR (was: Release of CP2K version 4.1)   Michael Banck
• [CP2K:8217] DATA_DIR (was: Release of CP2K version 4.1)   Ole Schütt
• [CP2K:8224] ERROR when USE_FINER_DRID used   hut... at chem.uzh.ch
• [CP2K:8225] basis sets of Na and Al   S Ling
• [CP2K:8241] Random number seed for Langevin MD   Ole Schütt
• [CP2K:8241] Random number seed for Langevin MD   Matthias Krack
• [CP2K:8241] Random number seed for Langevin MD   Valentin
• [CP2K:8241] Random number seed for Langevin MD   Valentin
• [CP2K:8263] Cutoff distance question   hut... at chem.uzh.ch
• [CP2K:8263] Cutoff distance question   Yiyang
• [CP2K:8263] Re: Poisson solver for non cubic cells not yet implemented   Megha Anand
• [CP2K:8279] Re: Extending BP functional to gold   Ian Hamilton
• [CP2K:8279] Re: Extending BP functional to gold   Matthias Krack
• [CP2K:8282] Re: Extending BP functional to gold   Ian Hamilton
• [CP2K:8282] Re: Extending BP functional to gold   Matthias Krack
• [CP2K:8283] CP2K vs Gaussian, H2O move away from Ni-4L complex, however, H2O stays on Ni-4L complex, Why?   hut... at chem.uzh.ch
• [CP2K:8283] CP2K vs Gaussian, H2O move away from Ni-4L complex, however, H2O stays on Ni-4L complex, Why?   J. Ye
• [CP2K:8295] Re: visualizing geometry from *-pos-1.xyz inside the box in VMD   Petko Petkov
• [CP2K:8295] Re: visualizing geometry from *-pos-1.xyz inside the box in VMD   Megha Anand
• [CP2K:8300] Problem in Compiling CUDA Version of CP2K 4.1   Ole Schütt
• [CP2K:8300] Problem in Compiling CUDA Version of CP2K 4.1   Chi-Duen Poon
• [CP2K:8310] Problems installing libgrid   Iain Bethune
• [CP2K:8315] Re: Unusually long time for geometry optimization   Megha Anand
• [CP2K:8318] Re: Extending BP functional to gold   Ian Hamilton
• [CP2K:8318] Re: Extending BP functional to gold   Matthias Krack
• [CP2K:8320] Compilation failure of cp2k-4.1 with intel   Iain Bethune
• [CP2K:8320] Re: Extending BP functional to gold   Ian Hamilton
• [CP2K:8323] Plumed   Iain Bethune
• [CP2K:8323] Plumed   Geoffrey Wood
• basis sets of Na and Al   Liang Yunfeng
• Calculation of Polarisation Energy in SCCS   Andrew Milne
• Calculation of Polarisation Energy in SCCS   Matthias Krack
• CELL_OPT on hexagonal structure: unavoidable crashes   Nuri Yazdani
• cheap protocol for 'global' minimum search in liquid phase   Rafał Roszak
• Could CP2k do force-bias Monte-Carlo/MD?   Jincheng Liu
• CP2K/ASE vibration analysis question   Chanwoo Noh
• CP2K vs Gaussian, H2O move away from Ni-4L complex, however, H2O stays on Ni-4L complex, Why?   J. Ye
• CP2K vs Gaussian, H2O move away from Ni-4L complex, however, H2O stays on Ni-4L complex, Why?   Megha Anand
• Cutoff distance question   Yiyang
• DATA_DIR (was: Release of CP2K version 4.1)   Michael Banck
• DFTB+solvation   Sharma SRK Chaitanya Yamijala
• DFTB+solvation   Matthias Krack
• Effect of +U on energy of free atom   Satish Kumar
• Effect of +U on energy of free atom   Matthias Krack
• Effect of +U on energy of free atom   Satish Kumar
• ERROR when USE_FINER_DRID used   贾建峰
• Extending BP functional to gold   Ian Hamilton
• Extending BP functional to gold   Matthias Krack
• fe3-3w-2oh-cis+_3.log   Megha Anand (via Google Drive)
• Help Needed   ABU YAYA
• Help Needed   Matt W
• Help Needed   ABU YAYA
• Help Needed   ABU YAYA
• how to get the "total" electron density   Megha Anand
• how to get the "total" electron density   Matt W
• In GTH-PBE-q3   Nuri Yazdani
• Input for Vibrational Analysis on a TS   Megha Anand
• Input for Vibrational Analysis on a TS   Sergey Chulkov
• Input for Vibrational Analysis on a TS   Megha Anand
• kpoint regression tests   melasinski
• NEB wfn RESTART FILES   carlo antonio pignedoli
• New Release of LIBXSMM   Hans Pabst
• New Release of LIBXSMM   Hans Pabst
• No cutoff converge for water slab system   Ivan Gladich
• Nonperiodic NMR Calculations   Megha Anand
• PhD and Postdoctoral Positions: Dynamics of Condensed Matter   Thomas Kühne
• Plumed   Geoffrey Wood
• Poisson solver for non cubic cells not yet implemented   Megha Anand
• Poisson solver for non cubic cells not yet implemented   Matt W
• Poisson solver for non cubic cells not yet implemented   Megha Anand
• Poisson solver for non cubic cells not yet implemented   Matt W
• Problem in Compiling CUDA Version of CP2K 4.1   Chi-Duen Poon
• Problems installing libgrid   Daniele Fontanari
• Question for calculation of water layer on Pt metal surfaces   Chanwoo Noh
• Question for calculation of water layer on Pt metal surfaces   Conrad
• Question for calculation of water layer on Pt metal surfaces   Chanwoo Noh
• Random number seed for Langevin MD   Valentin
• Regtest errors and warnings   Rasmus Jakobsen
• Regtest errors and warnings   Rasmus Jakobsen
• Release of CP2K version 4.1   Matthias Krack
• requested atomic potential was not found   Alex
• requested atomic potential was not found   Megha Anand
• RKS calculation with Doublet Multiplicity, strange?   Natalie Austin
• RKS calculation with Doublet Multiplicity, strange?   Matt W
• RKS calculation with Doublet Multiplicity, strange?   Natalie Austin
• RUN_TYPE GEO_OPT without the &MOTION section   Megha Anand
• RUN_TYPE GEO_OPT without the &MOTION section   Vladimir Rybkin
• STM CUBES   Alejandro
• STRESS_TENSOR Convergence Issue   Sebastian Hütter
• STRESS_TENSOR Convergence Issue   Matt W
• STRESS_TENSOR Convergence Issue   Sebastian Hütter
• The specified OLD file cannot be opened   Yiyang
• The specified OLD file cannot be opened   Marcella Iannuzzi
• The specified OLD file cannot be opened   Yiyang
• The specified OLD file cannot be opened   Matt W
• The specified OLD file cannot be opened   Yiyang
• The specified OLD file cannot be opened   Matt W
• TS optimization   Megha Anand
• Unusually long time for geometry optimization   Megha Anand
• Unusually long time for geometry optimization   Megha Anand
• Unusually long time for geometry optimization   Vladimir Rybkin
• Unusually long time for geometry optimization   Megha Anand
• Unusually long time for geometry optimization   Vladimir Rybkin
• Unwrapped coordinate in trajectory file   Yiyang
• Unwrapped coordinate in trajectory file   Matt W
• Velocities   John Kattirtzi
• Velocities   John Kattirtzi
• visualizing geometry from *-pos-1.xyz inside the box in VMD   Megha Anand
• visualizing geometry from *-pos-1.xyz inside the box in VMD   Tobias Kraemer
• visualizing geometry from *-pos-1.xyz inside the box in VMD   Marcella Iannuzzi
• Wave function stability analysis in CP2K   Megha Anand
• {SPAM?} [CP2K:3008] Re: DFT-D   Megha Anand

Last message date: Mon Oct 31 19:15:52 UTC 2016
Archived on: Thu Mar 3 11:47:38 UTC 2022

• Messages sorted by: [ thread ] [ author ] [ date ]
• More info on this list...