July 2014 Archives by author

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Starting: Tue Jul 1 06:37:08 UTC 2014
Ending: Thu Jul 31 19:09:27 UTC 2014
Messages: 96

• Parameter choice for GAPW   Ali Akbari
• [CP2K:5553] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Michael Banck
• bug in CELL_OPT + GENMIX   Noam Bernstein
• improvement to the print of TDDFPT module   Daniele Bovi
• [CP2K:5305] Strange Geometries from all-electron DKH calculations of W(OH)6   M. Brehm
• frequency calculations for non-orhorhombic in TRAVIS   M. Brehm
• Surface dipole correction in new version of CP2K 2.5   Andrei Buin
• Surface dipole correction in new version of CP2K 2.5   Andrei Buin
• [CP2K:5514] Some newbie questions about CP2K   Carlos Campana
• [CP2K:5517] Some newbie questions about CP2K   Carlos Campana
• [CP2K:5396] speeding up scf with OT   Carlo
• speeding up scf with OT   Carlo
• restart multiple walker metadynamics   Julian Garrec
• CG vs BFGS optimizer   Julian Garrec
• restart multiple walker metadynamics   Julian Garrec
• The MEMARY consumption of RI_MP2 calculation of periodic system   Bin Gu
• [CP2K:5528] The MEMARY consumption of RI_MP2 calculation of periodic system   Bin Gu
• Fermi-Dirac smearing and magnetism   Marcella Iannuzzi
• speeding up scf with OT   Marcella Iannuzzi
• minima crawling - global optimization   John
• large memory with nonlocal vdW   Gary Kedziora
• [CP2K:5524] band gap   Ralph Koitz
• CG vs BFGS optimizer   Matthias Krack
• Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Matthias Krack
• VIBRATIONAL_ANALYSIS crashing   Tobias Kraemer
• Huge number of imaginary frequencies   Tobias Kraemer
• CG vs BFGS optimizer   Tobias Kraemer
• CG vs BFGS optimizer   Tobias Kraemer
• CELL_OPT with constraint   S Ling
• [CP2K:5373] Re: cp2k and libxc   Marco
• Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Marco
• Some newbie questions about CP2K   C Mason
• [CP2K:5514] Some newbie questions about CP2K   C Mason
• How to compile cp2k with CUDA   C Mason
• Metadynamics - Energy as a collective variable   August Melcher
• Berry Phase for periodic system during EFIELD   Pankaj Mishra
• Berry Phase for periodic system during EFIELD   Pankaj Mishra
• Try to compile an OpenMP cp2k version with CUDA support results in invalid option error   Sebastian Müller
• Try to compile an OpenMP cp2k version with CUDA support results in invalid option error   Sebastian Müller
• Try to compile an OpenMP cp2k version with CUDA support results in invalid option error   Ole
• [CP2K:3159] DFTB   Riccardo Petraglia
• Fwd: Vibrational analysis - eigen vectors   Sandeep Kumar Reddy
• How to compile cp2k with CUDA   Ole Schütt
• minima crawling - global optimization   Ole Schütt
• Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   Leopold Talirz
• Help to calculate the absorption spectrum   Matt W
• PSOLVER WAVELET for 2D   Matt W
• PSOLVER WAVELET for 2D   Matt W
• Help to calculate the absorption spectrum   Matt W
• Problem on the protonated water system.   Matt W
• [CP2K:5632] Re: Problem on the protonated water system.   Huan Wang
• NEB calculations with Quickstep, end point strucutre shifted   Wojtek
• Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Geoffrey Wood
• Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Geoffrey Wood
• Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Geoffrey Wood
• [CP2K:5553] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Geoffrey Wood
• [CP2K:5553] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Geoffrey Wood
• [CP2K:5563] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Geoffrey Wood
• [CP2K:5563] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Geoffrey Wood
• [CP2K:5567] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Geoffrey Wood
• density of charge   celio angel
• band gap   celio angel
• band gap   celio angel
• density of states   celio angel
• output file   celio angel
• [CP2K:5488] DFTB   hut... at chem.uzh.ch
• [CP2K:5496] Huge number of imaginary frequencies   hut... at chem.uzh.ch
• [CP2K:5493] Re: cp2k and libxc   hut... at chem.uzh.ch
• [CP2K:5505] large memory with nonlocal vdW   hut... at chem.uzh.ch
• [CP2K:5511] NLCC PP + GTH PP?   hut... at chem.uzh.ch
• [CP2K:5512] Fwd: Vibrational analysis - eigen vectors   hut... at chem.uzh.ch
• [CP2K:5528] The MEMARY consumption of RI_MP2 calculation of periodic system   hut... at chem.uzh.ch
• [CP2K:5547] Re: PSOLVER WAVELET for 2D   hut... at chem.uzh.ch
• [CP2K:5549] improvement to the print of TDDFPT module   hut... at chem.uzh.ch
• [CP2K:5563] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN   hut... at chem.uzh.ch
• [CP2K:5567] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN   hut... at chem.uzh.ch
• [CP2K:5555] Re: speeding up scf with OT   hut... at chem.uzh.ch
• atomic charge with PM6 (semi-empirical method)   kk3... at gmail.com
• SE SCP-NDDO MD of Bulk Water   p.ba... at googlemail.com
• calculate Optical properties   mohamed khuili
• Help to calculate the absorption spectrum   mohamed khuili
• Help to calculate the absorption spectrum   mohamed khuili
• Help to calculate the absorption spectrum   mohamed khuili
• Help to calculate the absorption spectrum   mohamed khuili
• Help to calculate the absorption spectrum   mohamed khuili
• Help to calculate the absorption spectrum   mohamed khuili
• Is gmx2gromos program available?   leila
• Problem on the protonated water system.   huan... at mail.huji.ac.il
• Problem on the protonated water system.   huan... at mail.huji.ac.il
• Fermi-Dirac smearing and magnetism   mpol
• Fermi-Dirac smearing and magnetism   mpol
• NLCC PP + GTH PP?   mpol
• [CP2K:5511] NLCC PP + GTH PP?   mpol
• PSOLVER WAVELET for 2D   mpol
• PSOLVER WAVELET for 2D   mpol
• How to install CP2k in UBUNTU 12.04 LTS   Surya prakash singh

Last message date: Thu Jul 31 19:09:27 UTC 2014
Archived on: Thu Mar 3 11:47:33 UTC 2022

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