January 2017 Archives by subject
Starting: Sun Jan 1 10:59:11 UTC 2017
Ending: Tue Jan 31 16:08:01 UTC 2017
Messages: 109
- [CP2K:8502] a cp2k input problem
anyu... at gmail.com
- [CP2K:8505] fes binary
Rafał Roszak
- [CP2K:8506] fes binary
Ari Paavo Seitsonen
- [CP2K:8507] fes binary
Rafał Roszak
- [CP2K:8508] fes binary
Ari Paavo Seitsonen
- [CP2K:8513] State of k-Point Implementation
S Ling
- [CP2K:8513] State of k-Point Implementation
M. Brehm
- [CP2K:8514] State of k-Point Implementation
hut... at chem.uzh.ch
- [CP2K:8519] a problem about "An invalid set of cell vectors was specified. The determinant det(h) is too small"
hut... at chem.uzh.ch
- [CP2K:8519] a problem about "An invalid set of cell vectors was specified. The determinant det(h) is too small"
anyu... at gmail.com
- [CP2K:8533] Re: drift of center of mass
Ari Paavo Seitsonen
- [CP2K:8533] Re: drift of center of mass
Wei Lai
- [CP2K:8533] Re: segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards
Luis Ruiz Pestana
- [CP2K:8533] Re: segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards
Andreas Glöss
- [CP2K:8536] Re: segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards
Luis Ruiz Pestana
- [CP2K:8540] Re: drift of center of mass
Ari Paavo Seitsonen
- [CP2K:8540] Re: drift of center of mass
Wei Lai
- [CP2K:8541] Re: drift of center of mass
Ari Paavo Seitsonen
- [CP2K:8553] error in computing dissociation energy
hut... at chem.uzh.ch
- [CP2K:8553] error in computing dissociation energy
katarína stančiaková
- [CP2K:8553] error in computing dissociation energy
Vladimir Rybkin
- [CP2K:8557] Runtime fail during regtest
Iain Bethune
- [CP2K:8557] Runtime fail during regtest
Iain Bethune
- [CP2K:8560] Re: Kohn-Sham matrix in Hybrid.
hut... at chem.uzh.ch
- [CP2K:8560] Re: Kohn-Sham matrix in Hybrid.
Albert de J.
- [CP2K:8563] error in qs_ks_methods.F depending on number of cores (intel compiler)
Iain Bethune
- [CP2K:8565] error in qs_ks_methods.F depending on number of cores (intel compiler)
Laurent Joly
- [CP2K:8565] error in qs_ks_methods.F depending on number of cores (intel compiler)
Iain Bethune
- [CP2K:8565] error in qs_ks_methods.F depending on number of cores (intel compiler)
Iain Bethune
- [CP2K:8567] Urgent repost: Multiplicity not specified
hut... at chem.uzh.ch
- [CP2K:8585] imaginary frequencies of water dimer even with tight convergence parameters
Ali KACHMAR
- [CP2K:8587] Re: vibrational analysis of interfacial water
S Ling
- [CP2K:8589] imaginary frequencies of water dimer even with tight convergence parameters
Luis Ruiz Pestana
- [CP2K:8589] imaginary frequencies of water dimer even with tight convergence parameters
Matt W
- [CP2K:8592] imaginary frequencies of water dimer even with tight convergence parameters
Ali KACHMAR
- [CP2K:8599] error in qs_ks_methods.F depending on number of cores (intel compiler)
Laurent Joly
- [CP2K:8605] error when restarting an AIMD simulation with periodic efield
Ali KACHMAR
- [CP2K:8605] error when restarting an AIMD simulation with periodic efield
Laurent Joly
- [CP2K:8605] error when restarting an AIMD simulation with periodic efield
Matt W
- [CP2K:8606] error when restarting an AIMD simulation with periodic efield
Ali KACHMAR
- [CP2K:8613] error when restarting an AIMD simulation with periodic efield
Laurent Joly
- a problem about "An invalid set of cell vectors was specified. The determinant det(h) is too small"
anyu... at gmail.com
- a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier
Fangyong Yan
- Band Structure and PDOS Calculation
Ruel Cedeno
- CECAM-MARVEL-School on QM/MM approaches for biochemistry, Lausanne, May 15-19, 2017
Ari Paavo Seitsonen
- COMBINE_COLVAR/FUNCTION too long, how to increase default_string_length?
Sun Tao
- Comparison with Gaussian DFT calculation
Babgen Manookian
- Comparison with Gaussian DFT calculation
Matt W
- Comparison with Gaussian DFT calculation
Babgen Manookian
- Comparison with Gaussian DFT calculation
Matt W
- Convergence check not plotted in NEB output
Natalie Austin
- convergence problem of EPR calculation
feihu liu
- convergence problem of EPR calculation
Marcella Iannuzzi
- CP2K 4.1 compile error with libint (with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0)
jian... at gmail.com
- Re: CP2K 4.1 compile error with libint (with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0)
Andreas Glöss
- Re: CP2K 4.1 compile error with libint (with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0)
jian... at gmail.com
- Re: CP2K 4.1 compile error with libint (with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0)
Andreas Glöss
- Re: CP2K 4.1 compile error with libint (with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0)
jian... at gmail.com
- cp2k COMBINE_COLVAR/FUNCTION define exponential form function
Sun Tao
- cp2k COMBINE_COLVAR/FUNCTION define exponential form function
Marcella Iannuzzi
- cp2k COMBINE_COLVAR/FUNCTION define exponential form function
Sun Tao
- cp2k COMBINE_COLVAR/FUNCTION define exponential form function
Marcella Iannuzzi
- cp2k COMBINE_COLVAR/FUNCTION define exponential form function
Sun Tao
- Distance colvar using Centre-of-Mass
cjor
- drift of center of mass
Wei Lai
- drift of center of mass
Matt W
- drift of center of mass
Wei Lai
- error in computing dissociation energy
katarína stančiaková
- error in computing dissociation energy
Vladimir Rybkin
- error in qs_ks_methods.F depending on number of cores (intel compiler)
Laurent Joly
- error when restarting an AIMD simulation with periodic efield
Laurent Joly
- How to cite CP2K in a paper
Leopold Talirz
- How to specify the direction in uniaxial MSST simulation
Yiyang
- imaginary frequencies of water dimer even with tight convergence parameters
lar... at lbl.gov
- Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)
Ananth Govind Rajan
- Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)
Marcella Iannuzzi
- Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)
Ananth Govind Rajan
- Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)
Marcella Iannuzzi
- Kohn-Sham matrix in Hybrid.
Albert de J.
- Kohn-Sham matrix in Hybrid.
Matt W
- Kohn-Sham matrix in Hybrid.
Albert de J.
- Kohn-Sham matrix in Hybrid.
Albert de J.
- Kohn-Sham matrix in Hybrid.
Matt W
- Metadynamics Colvar UNITS and how to define COM
cjor
- NEB calculations
Aniruddha Dive
- PIMD and metadynamics
Florian Gisdon
- Problem in MC simulation of cyclic molecules (CP2K 3.0)
robert.... at gmail.com
- Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Stanislav Šimko
- Resartwithconstraintsproblem
Rahul Hardikar
- Restart MSST makes box expanding
Yiyang
- Restart MSST makes box expanding
Yiyang
- Runtime fail during regtest
Dries Van Rompaey
- segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards
lar... at lbl.gov
- segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards
Andreas Glöss
- Solvent specific parameters for SCCS
Anton S. Lytvynenko
- State of k-Point Implementation
M. Brehm
- Urgent repost: Multiplicity not specified
donaldducksdaughter
- Urgent repost: Multiplicity not specified
Marcella Iannuzzi
- Urgent repost: Multiplicity not specified
donaldducksdaughter
- vibrational analysis of interfacial water
Phil G.
- vibrational analysis of interfacial water
S. Ling
- vibrational analysis of interfacial water
Phil G.
- Wall in Plumed
Luiz Fernando Lopes Oliveira
- Warning about using LibXC
Andreas Glöss
- WARNING in minimax_rpa
Kun-Han Lin
- WARNING in minimax_rpa
Jan Wilhelm
- WARNINGS: The Kohn Sham matrix is not 100% occupied. & The cutoff radius is larger than half the minimal cell dimension
donaldducksdaughter
- Which convention dose the optimized crystal structure use?
Dai Tang
- Which convention dose the optimized crystal structure use?
Matt W
Last message date:
Tue Jan 31 16:08:01 UTC 2017
Archived on: Thu Mar 3 11:47:38 UTC 2022
This archive was generated by
Pipermail 0.09 (Mailman edition).