August 2016 Archives by subject
Starting: Mon Aug 1 07:53:03 UTC 2016
Ending: Wed Aug 31 03:15:43 UTC 2016
Messages: 85
- [CP2K:7866] Re: "Cholesky failed" problems new in cp2k 3.0 and trunk versions
Simiam Ghan
- [CP2K:7883] SCF, MD run-time verses atomic species.
Simiam Ghan
- [CP2K:8026] Regarding the availability of exchange correlation function
hut... at chem.uzh.ch
- [CP2K:8029] How to open results of Vibrational analysis with molden
S Ling
- [CP2K:8029] How to open results of Vibrational analysis with molden
Shun
- [CP2K:8030] How to open results of Vibrational analysis with molden
S Ling
- [CP2K:8030] How to open results of Vibrational analysis with molden
Shun
- [CP2K:8037] Fixing occupation numbers
hut... at chem.uzh.ch
- [CP2K:8038] Calculating energy of bulk Fe using KPOINTS
hut... at chem.uzh.ch
- [CP2K:8039] Calculating energy of bulk Fe using KPOINTS
Charles Griego
- [CP2K:8046] Re: thermochemistry
S Ling
- [CP2K:8049] Calculating energy of bulk Fe using KPOINTS
hut... at chem.uzh.ch
- [CP2K:8049] Using DTFD3(BJ) for molecular dynamics
Iain Bethune
- [CP2K:8053] Re: Using DTFD3(BJ) for molecular dynamics
Richard Edwards
- [CP2K:8070] Question about kpoint calculation
hut... at chem.uzh.ch
- [CP2K:8075] SCF, MD run-time verses atomic species.
hut... at chem.uzh.ch
- [CP2K:8075] SCF, MD run-time verses atomic species.
Simiam Ghan
- [CP2K:8079] problem with periodic Efield
hut... at chem.uzh.ch
- [CP2K:8079] problem with periodic Efield
Pankaj Mishra
- [CP2K:8079] problem with periodic Efield
Pankaj Mishra
- [CP2K:8079] SCF, MD run-time verses atomic species.
hut... at chem.uzh.ch
- [CP2K:8079] SCF, MD run-time verses atomic species.
Simiam Ghan
- [CP2K:8085] SCF, MD run-time verses atomic species.
hut... at chem.uzh.ch
- Re: [CP2K:8093] CP2K Δ-value in the recent international DFT Benchmark ?
hut... at chem.uzh.ch
- [CP2K:8094] Re: Using DTFD3(BJ) for molecular dynamics
hut... at chem.uzh.ch
- [CP2K:8096] Re: Using DTFD3(BJ) for molecular dynamics
Richard Edwards
- [CP2K:8099] Developers: fast build, without recompiling dependencies?
Jörg Saßmannshausen
- [CP2K:8099] Developers: fast build, without recompiling dependencies?
Rustam
- [CP2K:8101] Developers: fast build, without recompiling dependencies?
hut... at chem.uzh.ch
- [CP2K:8103] CP2k 3.0 compile error with mkl and intel mpi
Iain Bethune
- [CP2K:8107] missing fortran routines for plumed 1.3 ?
Iain Bethune
- [CP2K:8107] missing fortran routines for plumed 1.3 ?
Holger Kruse
- [CP2K:8108] missing fortran routines for plumed 1.3 ?
Iain Bethune
- [CP2K:8109] missing fortran routines for plumed 1.3 ?
Holger Kruse
- a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier
Fangyong Yan
- Bug? The conserved quantity is NOT conserved after flexible cell MD is restarted
Rustam
- Bug? The conserved quantity is NOT conserved after flexible cell MD is restarted
Matthias Krack
- Bug? The conserved quantity is NOT conserved after flexible cell MD is restarted
Rustam
- Bug? The conserved quantity is NOT conserved after flexible cell MD is restarted
Matthias Krack
- Bug? The conserved quantity is NOT conserved after flexible cell MD is restarted
Matt W
- Bug? The conserved quantity is NOT conserved after flexible cell MD is restarted
Rustam
- calculate Helmholtz free energy and zero-point energy using cp2k
Yasaman
- Calculating energy of bulk Fe using KPOINTS
charles... at student.nmt.edu
- CP2k 3.0 compile error with mkl and intel mpi
Zhaoyang Zheng
- CP2K Δ-value in the recent international DFT Benchmark ?
Simiam Ghan
- Developers: fast build, without recompiling dependencies?
Rustam
- Developers: fast build, without recompiling dependencies?
Sergey Chulkov
- DFT+U Help
Rizwan Nabi
- Error ""on runnig CP2k-QMMM
tuf6... at temple.edu
- Error for test of Monte Carlo simulation (MC-MD)
jing... at outlook.com
- Error for test of Monte Carlo simulation (MC-MD)
Samuel Andermatt
- Error for test of Monte Carlo simulation (MC-MD)
Samuel Andermatt
- Error when parsing .crd amber file
lar... at lbl.gov
- Fixing occupation numbers
Michael Trumm
- Fixing occupation numbers
Matthias Krack
- Fixing occupation numbers
Michael Trumm
- How to compute the polarization of ferroelectric by using cp2k ?
zhj... at gmail.com
- How to open results of Vibrational analysis with molden
Shun
- how to run MD in 20000 steps continuously
Andre
- how to run MD in 20000 steps continuously
Conrad
- how to run MD in 20000 steps continuously
Andre
- Local decomposition of raman spectrum in CP2K?
jnap... at gmail.com
- Local decomposition of raman spectrum in CP2K?
Pouya Partovi
- massive QMMM output file and system setup
Rolf David
- missing fortran routines for plumed 1.3 ?
HolgerKruse
- output files ALANINE.out is huge
Samuel Andermatt
- output files ALANINE.out is huge
huan... at mail.huji.ac.il
- poisson
√
- problem with periodic Efield
Pankaj Mishra
- Problem with ssh when try to run cp2k in hybrid
TheShabbyblue
- Question about kpoint calculation
Ziling Luo
- Question about kpoint calculation
Conrad
- Questions about a system of molecules
Gary
- Questions about a system of molecules
Conrad
- Questions about a system of molecules
Gary
- Questions about a system of molecules
Conrad
- Restart files for MD with NPT_F ensemble not conserving all of the properties
Amandine Chouanard
- Restart files for MD with NPT_F ensemble not conserving all of the properties
Rustam
- simulated annealing using CP2K
jing... at outlook.com
- simulated annealing using CP2K
jing... at outlook.com
- Tesla C1060
po... at univ.rzeszow.pl
- thermochemistry
Megha Anand
- thermochemistry
Tobias Kraemer
- Using DTFD3(BJ) for molecular dynamics
Richard Edwards
- Using DTFD3(BJ) for molecular dynamics
Richard Edwards
Last message date:
Wed Aug 31 03:15:43 UTC 2016
Archived on: Thu Mar 3 11:47:38 UTC 2022
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