January 2015 Archives by author

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Starting: Fri Jan 2 16:25:03 UTC 2015
Ending: Fri Jan 30 19:39:26 UTC 2015
Messages: 71

• Repulsive harmonic potential between atoms?   Abhi
• [CP2K:6024] Repulsive harmonic potential between atoms?   Abhi
• [CP2K:6024] Repulsive harmonic potential between atoms?   Abhi
• Issue using mixed calculation   Francesco Ambrosio
• Issue using mixed calculation   Francesco Ambrosio
• Re: Spin Polarization and Spin Density in CP2K, Can it do ？   Samuel Andermatt
• Segmentation Fault   Samuel Andermatt
• ao-matrices in binary format   Samuel Andermatt
• [CP2K:6005] Re: Ineffective FIXED_ATOMS constraints in QS MD   Noam Bernstein
• [CP2K:6004] Re: Ineffective FIXED_ATOMS constraints in QS MD   Noam Bernstein
• [CP2K:6011] Improve the speed of QS in cp2k   Iain Bethune
• Segmentation Fault   Manash Borpuzari
• [CP2K:6093] Re: Segmentation Fault   Manash Borpuzari
• Ineffective FIXED_ATOMS constraints in QS MD   Marco Caccin
• Ineffective FIXED_ATOMS constraints in QS MD   Marco Caccin
• script to convert GROMACS tpr to psf/prm   Santanu Das
• [CP2K:6006] Re: Ineffective FIXED_ATOMS constraints in QS MD   Alin Marin Elena
• Can qm/mm be applied to the geometry optimization ?   Bo Gao
• cp2k.popt   Upamanyu Ghosh
• A compile problem of cp2k with plumed   Bin Gu
• Ineffective FIXED_ATOMS constraints in QS MD   Marcella Iannuzzi
• cp2k.popt   Matthias Krack
• RESTART using REFTRAJ   Matthias Krack
• Definition of supercell and normalisation of Wannier functions   Karl Leikanger
• ao-matrices in binary format   Karl Leikanger
• ao-matrices in binary format   Karl Leikanger
• How to apply IRC in CP2K   S Ling
• [CP2K:6048] Re: script to convert GROMACS tpr to psf/prm   Peter Mamonov
• Warning & Error ?   Marco
• compile cp2k error   Marco
• [CP2K:6024] Repulsive harmonic potential between atoms?   Marco
• cp2K build problems   Marco
• [CP2K:6105] Re: cp2K build problems   Marco
• [CP2K:6105] Re: cp2K build problems   W. Miah
• [CP2K:6111] Re: cp2K build problems   W. Miah
• cp2K build problems   Wadud Miah
• Regarding to use Shake to fix bond for bulk water in DFT   Pankaj Mishra
• [CP2K:5988] Re: Regarding to use Shake to fix bond for bulk water in DFT   Pankaj Mishra
• Regression testing CP2K 2.6.0   Justin Oelgoetz
• ao-matrices in binary format   Florian Schiffmann
• Reminder: CECAM Tutorial on QM/MM methods, February 9-13, 2015, Lausanne (Switzerland)   Ari Paavo Seitsonen
• How to apply IRC in CP2K   Matt W
• Issue using mixed calculation   Matt W
• How to calculate work function   Matt W
• Geometry optimization segmentation fault   Matt W
• A compile problem of cp2k with plumed   Matt W
• CI-NEB with/without OPTIMIZE_END_POINTS   aarondesk
• [CP2K:5988] Re: Regarding to use Shake to fix bond for bulk water in DFT   hut... at chem.uzh.ch
• [CP2K:6000] Relativistic Effect Included in Basis Sets ?   hut... at chem.uzh.ch
• [CP2K:6022] Re: RESTART using REFTRAJ   hut... at chem.uzh.ch
• [CP2K:6015] Definition of supercell and normalisation of Wannier functions   hut... at chem.uzh.ch
• [CP2K:6024] Repulsive harmonic potential between atoms?   hut... at chem.uzh.ch
• [CP2K:6038] ao-matrices in binary format   hut... at chem.uzh.ch
• [CP2K:6049] free/2d boundary, charge, and poisson solvers   hut... at chem.uzh.ch
• QMMM input file   cjor
• Cell input file format (read cell from external file)   fede... at gmail.com
• compile cp2k error   sungen... at gmail.com
• algorithm in minima hopping   sungen... at gmail.com
• Improve the speed of QS in cp2k   sungen... at gmail.com
• How cp2k control the output   sungen... at gmail.com
• How cp2k control the output   sungen... at gmail.com
• free/2d boundary, charge, and poisson solvers   sungen... at gmail.com
• RESTART using REFTRAJ   tobias.l... at gmail.com
• RESTART using REFTRAJ   tobias.l... at gmail.com
• Geometry optimization segmentation fault   tarak karmakar
• [CP2K:6018] Re: Geometry optimization segmentation fault   tarak karmakar
• The parameters of SCREENING   huan... at mail.huji.ac.il
• How cp2k control the output   huan... at mail.huji.ac.il
• RESTART using REFTRAJ   huan... at mail.huji.ac.il
• Relativistic Effect Included in Basis Sets ?   Linus.Xing 邢登辉
• Spin Polarization and Spin Density in CP2K, Can it do ？   Linus.Xing 邢登辉

Last message date: Fri Jan 30 19:39:26 UTC 2015
Archived on: Thu Mar 3 11:47:34 UTC 2022

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