July 2017 Archives by subject
Starting: Sat Jul 1 03:51:10 UTC 2017
Ending: Mon Jul 31 17:45:33 UTC 2017
Messages: 90
- [CP2K:9096] Simulating of pure sodium metal using CP2K
Aniruddha Dive
- [CP2K:9191] Simulating of pure sodium metal using CP2K
hut... at chem.uzh.ch
- [CP2K:9218] hybrid functional and symmetry with k-point
hut... at chem.uzh.ch
- [CP2K:9218] hybrid functional and symmetry with k-point
wei... at gmail.com
- [CP2K:9222] Compiling CP2K wih Intel 2016
Tiziano Müller
- [CP2K:9230] CP2K tutorial for biochemical systems
Ole Schütt
- [CP2K:9230] CP2K tutorial for biochemical systems
Dries Van Rompaey
- [CP2K:9255] Re: Problem with Singlet and Triplet spin state calculation
hut... at chem.uzh.ch
- [CP2K:9262] Unddefined reference when compiling cp2k 4.1 with CUDA 8.0
Tiziano Müller
- [CP2K:9263] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0
hqzhou
- [CP2K:9265] Issue with Mg cell optimization
hut... at chem.uzh.ch
- [CP2K:9266] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0
Tiziano Müller
- [CP2K:9267] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0
hqzhou
- [CP2K:9267] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0
hqzhou
- [CP2K:9272] Re: libcusmm, libsmm, libxsmm: mutual exclusive or not?
hqzhou
- Basic tutorial for all-electron calculations (HF, MP2, ...)
Christian Leitold
- Basic tutorial for all-electron calculations (HF, MP2, ...)
Vladimir Rybkin
- Basic tutorial for all-electron calculations (HF, MP2, ...)
Christian Leitold
- Bug Report: COMBINE_COLVAR
Cho S
- Colvar output file in extended Lagrange metadynamics
stclair
- Compiling CP2K wih Intel 2016
Aniruddha Dive
- Confusion: cation and anion move towards the same direction under an external electric field
Tonys_Yu
- Confusion: cation and anion move towards the same direction under an external electric field
Marcella Iannuzzi
- Confusion: cation and anion move towards the same direction under an external electric field
Tonys_Yu
- Confusion: cation and anion move towards the same direction under an external electric field
Tonys_Yu
- Confusion about &BS
Anthony Debellis
- confusion about QM/MM setup in CP2k
Sun Tao
- confusion about QM/MM setup in CP2k
Matt W
- CP2K parameters change in input file when simulating a larger box
bharat
- CP2K parameters change in input file when simulating a larger box
Matt W
- cp2k qmmm simulation -- system vibrating
Sun Tao
- cp2k revision 17894 compile fatal error
Patrick Seewald
- cp2k revision 17894 compile fatal error
zhj... at gmail.com
- CP2K tutorial for biochemical systems
jts2t... at gmail.com
- CP2K tutorial for biochemical systems
Dries Van Rompaey
- CP2K tutorial for biochemical systems
Dries Van Rompaey
- CP2K tutorial for biochemical systems
jts2t... at gmail.com
- CP2K tutorial for biochemical systems
Dries Van Rompaey
- CP2K tutorial for biochemical systems
jts2t... at gmail.com
- CP2K tutorial for biochemical systems
Dries Van Rompaey
- Distorted optimized structure (FeOOH) while GEO_OPT.
ganta.pra... at gmail.com
- Distorted optimized structure (FeOOH) while GEO_OPT.
Matt W
- Distorted optimized structure (FeOOH) while GEO_OPT.
ganta.pra... at gmail.com
- Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation
fquesada
- Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation
Matt W
- Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation
fquesada
- Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation
Marcella Iannuzzi
- Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation
fquesada
- geometry optimization of Na slab
Hongliu
- geometry optimization of Na slab
Matt W
- geometry optimization of Na slab
Hongliu
- geometry optimization of Na slab
Matt W
- geometry optimization of Na slab
Hongliu
- How to calculate the HOMO-LUMO gap in a QMMM simulation?
jts2t... at gmail.com
- How to calculate the HOMO-LUMO gap in a QMMM simulation?
Matt W
- How to calculate the HOMO-LUMO gap in a QMMM simulation?
jts2t... at gmail.com
- How to calculate the HOMO-LUMO gap in a QMMM simulation?
Matt W
- How to calculate the HOMO-LUMO gap in a QMMM simulation?
jts2t... at gmail.com
- hybrid functional and symmetry with k-point
wei... at gmail.com
- I have a question for calculating band structure.
Chanwoo Noh
- I have a question for calculating band structure.
Matt W
- Issue with Mg cell optimization
fquesada
- libcusmm, libsmm, libxsmm: mutual exclusive or not?
hqzhou
- libcusmm, libsmm, libxsmm: mutual exclusive or not?
Alfio Lazzaro
- MD simulation: print contributions to total energy (bonds, angles, etc.)
Christian Leitold
- MD with CP2K combined with PLUMED
Tobias Kraemer
- mpi job runs fine when submitted via scheduler, but fails when run by hand
Faraz H
- Mulliken charge of atoms in mos2 monolayer is wrong
Chanwoo Noh
- Mulliken charge of atoms in mos2 monolayer is wrong
Matt W
- positron densities
anurag vohra
- Problem with Singlet and Triplet spin state calculation
zuohen... at gmail.com
- Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)
zuohen... at gmail.com
- Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)
zhj... at gmail.com
- Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)
zuohen... at gmail.com
- Setting correct cutoff/convergence criteria
ashish dabral
- Setting correct cutoff/convergence criteria
Matt W
- Setting correct cutoff/convergence criteria
ashish dabral
- Setting correct cutoff/convergence criteria
Matt W
- Setting correct cutoff/convergence criteria
ashish dabral
- Solvation model SCCS convergence issues
Natalie Austin
- Solvation model SCCS convergence issues
Natalie Austin
- Solvation model SCCS convergence issues
Matthias Krack
- Solvation model SCCS convergence issues
Natalie Austin
- Solvation model SCCS convergence issues
Matthias Krack
- Solvation model SCCS convergence issues
Natalie Austin
- Some questions in the NEB example.
Chris K. Lee
- Unddefined reference when compiling cp2k 4.1 with CUDA 8.0
hqzhou
- Unpaired spins
Anthony Debellis
- Unpaired spins
Matt W
- Wrong results during regtesting
Grigory Smirnov
Last message date:
Mon Jul 31 17:45:33 UTC 2017
Archived on: Thu Mar 3 11:47:39 UTC 2022
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