October 2016 Archives by date
Starting: Sun Oct 2 20:37:48 UTC 2016
Ending: Mon Oct 31 19:15:52 UTC 2016
Messages: 123
- Velocities
John Kattirtzi
- [CP2K:8203] Velocities
hut... at chem.uzh.ch
- Velocities
John Kattirtzi
- CP2K/ASE vibration analysis question
Chanwoo Noh
- No cutoff converge for water slab system
Ivan Gladich
- [CP2K:8206] CP2K/ASE vibration analysis question
Ole Schütt
- New Release of LIBXSMM
Hans Pabst
- Release of CP2K version 4.1
Matthias Krack
- DATA_DIR (was: Release of CP2K version 4.1)
Michael Banck
- [CP2K:8211] DATA_DIR (was: Release of CP2K version 4.1)
Ole Schütt
- [CP2K:8212] DATA_DIR (was: Release of CP2K version 4.1)
Michael Banck
- [CP2K:8206] CP2K/ASE vibration analysis question
Chanwoo Noh
- [CP2K:8211] DATA_DIR (was: Release of CP2K version 4.1)
Krack Matthias (PSI)
- [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
- Help Needed
ABU YAYA
- Help Needed
Matt W
- Help Needed
ABU YAYA
- In GTH-PBE-q3
Nuri Yazdani
- Help Needed
ABU YAYA
- ERROR when USE_FINER_DRID used
贾建峰
- basis sets of Na and Al
Liang Yunfeng
- [CP2K:8225] basis sets of Na and Al
S Ling
- [CP2K:8224] ERROR when USE_FINER_DRID used
hut... at chem.uzh.ch
- NEB wfn RESTART FILES
carlo antonio pignedoli
- DFTB+solvation
Sharma SRK Chaitanya Yamijala
- [CP2K:7721] Transition State Optimization with Dimer Method
Megha Anand
- DFTB+solvation
Matthias Krack
- Calculation of Polarisation Energy in SCCS
Andrew Milne
- Calculation of Polarisation Energy in SCCS
Matthias Krack
- TS optimization
Megha Anand
- 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
- [CP2K:7271] Difficulty with vibrational analysis
Satish Kumar
- Effect of +U on energy of free atom
Satish Kumar
- Random number seed for Langevin MD
Valentin
- requested atomic potential was not found
Alex
- [CP2K:8241] Random number seed for Langevin MD
Ole Schütt
- Effect of +U on energy of free atom
Matthias Krack
- CELL_OPT on hexagonal structure: unavoidable crashes
Nuri Yazdani
- [CP2K:8241] Random number seed for Langevin MD
Matthias Krack
- Effect of +U on energy of free atom
Satish Kumar
- [CP2K:8241] Random number seed for Langevin MD
Valentin
- requested atomic potential was not found
Megha Anand
- Nonperiodic NMR Calculations
Megha Anand
- STM CUBES
Alejandro
- Wave function stability analysis in CP2K
Megha Anand
- Poisson solver for non cubic cells not yet implemented
Megha Anand
- STRESS_TENSOR Convergence Issue
Sebastian Hütter
- STRESS_TENSOR Convergence Issue
Matt W
- STRESS_TENSOR Convergence Issue
Sebastian Hütter
- PhD and Postdoctoral Positions: Dynamics of Condensed Matter
Thomas Kühne
- Poisson solver for non cubic cells not yet implemented
Matt W
- RKS calculation with Doublet Multiplicity, strange?
Natalie Austin
- Poisson solver for non cubic cells not yet implemented
Megha Anand
- Poisson solver for non cubic cells not yet implemented
Matt W
- Cutoff distance question
Yiyang
- [CP2K:8263] Re: Poisson solver for non cubic cells not yet implemented
Megha Anand
- how to get the "total" electron density
Megha Anand
- [CP2K:8263] Cutoff distance question
hut... at chem.uzh.ch
- RKS calculation with Doublet Multiplicity, strange?
Matt W
- how to get the "total" electron density
Matt W
- [CP2K:8263] Cutoff distance question
Yiyang
- RKS calculation with Doublet Multiplicity, strange?
Natalie Austin
- Regtest errors and warnings
Rasmus Jakobsen
- 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
- Extending BP functional to gold
Ian Hamilton
- cheap protocol for 'global' minimum search in liquid phase
Rafał Roszak
- [CP2K:8241] Random number seed for Langevin MD
Valentin
- Extending BP functional to gold
Matthias Krack
- [CP2K:8279] Re: Extending BP functional to gold
Ian Hamilton
- Regtest errors and warnings
Rasmus Jakobsen
- [CP2K:8279] Re: Extending BP functional to gold
Matthias Krack
- 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
- fe3-3w-2oh-cis+_3.log
Megha Anand (via Google Drive)
- Unusually long time for geometry optimization
Megha Anand
- Unusually long time for geometry optimization
Megha Anand
- [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
- RUN_TYPE GEO_OPT without the &MOTION section
Megha Anand
- {SPAM?} [CP2K:3008] Re: DFT-D
Megha Anand
- visualizing geometry from *-pos-1.xyz inside the box in VMD
Megha Anand
- The specified OLD file cannot be opened
Yiyang
- 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
- The specified OLD file cannot be opened
Marcella Iannuzzi
- [CP2K:8295] Re: visualizing geometry from *-pos-1.xyz inside the box in VMD
Petko Petkov
- The specified OLD file cannot be opened
Yiyang
- [CP2K:8295] Re: visualizing geometry from *-pos-1.xyz inside the box in VMD
Megha Anand
- Problem in Compiling CUDA Version of CP2K 4.1
Chi-Duen Poon
- 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
- [CP2K:8300] Problem in Compiling CUDA Version of CP2K 4.1
Ole Schütt
- New Release of LIBXSMM
Hans Pabst
- [CP2K:8215] CP2K/ASE vibration analysis question
Iain Bethune
- [CP2K:8300] Problem in Compiling CUDA Version of CP2K 4.1
Chi-Duen Poon
- kpoint regression tests
melasinski
- [CP2K:8215] CP2K/ASE vibration analysis question
Chanwoo Noh
- Could CP2k do force-bias Monte-Carlo/MD?
Jincheng Liu
- Problems installing libgrid
Daniele Fontanari
- [CP2K:8310] Problems installing libgrid
Iain Bethune
- RUN_TYPE GEO_OPT without the &MOTION section
Vladimir Rybkin
- Unusually long time for geometry optimization
Vladimir Rybkin
- Unusually long time for geometry optimization
Megha Anand
- Unusually long time for geometry optimization
Vladimir Rybkin
- [CP2K:8315] Re: Unusually long time for geometry optimization
Megha Anand
- [CP2K:8282] Re: Extending BP functional to gold
Ian Hamilton
- [CP2K:8282] Re: Extending BP functional to gold
Matthias Krack
- [CP2K:8318] Re: Extending BP functional to gold
Ian Hamilton
- [CP2K:8318] Re: Extending BP functional to gold
Matthias Krack
- [CP2K:8320] Re: Extending BP functional to gold
Ian Hamilton
- Unwrapped coordinate in trajectory file
Yiyang
- [CP2K:8320] Compilation failure of cp2k-4.1 with intel
Iain Bethune
- Plumed
Geoffrey Wood
- [CP2K:8323] Plumed
Iain Bethune
- [CP2K:8323] Plumed
Geoffrey Wood
- Unwrapped coordinate in trajectory file
Matt W
Last message date:
Mon Oct 31 19:15:52 UTC 2016
Archived on: Thu Mar 3 11:47:38 UTC 2022
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