August 2016 Archives by subject

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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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