April 2014 Archives by date

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Starting: Tue Apr 1 09:11:50 UTC 2014
Ending: Wed Apr 30 14:17:27 UTC 2014
Messages: 100

• What's the barostat if I use NPT_I ensemble with nose thermostat??   Jj Ll
• help, how to use DFT+U   roben nano
• band stracture and PDOS calculations for the periodic systems   Alesster
• question   ADIL
• [CP2K:5126] band stracture and PDOS calculations for the periodic systems   hut... at chem.uzh.ch
• [CP2K:5127] question   hut... at chem.uzh.ch
• [CP2K:5127] question   Petko Petkov
• band stracture and PDOS calculations for the periodic systems   Alesster
• Classical Molecular Dynamics   August Melcher
• [CP2K:5132] Classical Molecular Dynamics   Teodoro Laino
• LC-BLYP functional   姚懿
• [CP2K:5131] Re: band stracture and PDOS calculations for the periodic systems   hut... at chem.uzh.ch
• [CP2K:5134] LC-BLYP functional   hut... at chem.uzh.ch
• Platinum PDOS   Michael Hartmann
• Platinum PDOS   Matt W
• help, how to use DFT+U   roben nano
• Jumps in Cons Qty   Ondrej Kroutil
• How to perform a CI-NEB calculation with some atoms fixed in position?   Lianheng Tong
• question   ADIL
• [CP2K:5142] question   hut... at chem.uzh.ch
• [CP2K:5058] Re: Implementing new functionals   hut... at chem.uzh.ch
• [CP2K:5058] Re: Implementing new functionals   August Melcher
• Orbital Transformation in MD   August Melcher
• questionn   ADIL
• [CP2K:5145] Re: Implementing new functionals   hut... at chem.uzh.ch
• [CP2K:5146] Orbital Transformation in MD   hut... at chem.uzh.ch
• help to plotting data of coherent X-ray diffraction spectrum   roben nano
• help to plotting data of coherent X-ray diffraction spectrum   Matthias Krack
• help to plotting data of coherent X-ray diffraction spectrum   roben nano
• CP2K - new version release - 2.4   zhe8... at gmail.com
• Implementing new functionals   August Melcher
• GEO_OPT with constrained distances   Lavinia
• TPSS all electron calculation Convergence problem   Ananya Mondal
• GEO_OPT with constrained distances   Florian Schiffmann
• TPSS all electron calculation Convergence problem   Matt W
• [CP2K:5158] Re: TPSS all electron calculation Convergence problem   hut... at chem.uzh.ch
• Parallel cp2k installation trouble   Calvin47
• [CP2K:5157] Re: GEO_OPT with constrained distances   Arielle Carra
• [CP2K:5134] LC-BLYP functional   姚懿
• Implementing new functionals   August Melcher
• [CP2K:5158] Re: TPSS all electron calculation Convergence problem   Ananya Mondal
• [CP2K:5158] Re: TPSS all electron calculation Convergence problem   Ananya Mondal
• QM/MM question   Petko Petkov
• help: two questions to Mr.Matthias Krack and Mr Jeremy Rabone   mohamed khuili
• Fixing positions of multiple atoms with different constraints   Rafael Soler-Crespo
• [CP2K:5168] Fixing positions of multiple atoms with different constraints   Ari Paavo Seitsonen
• help: two questions to Mr.Matthias Krack and Mr Jeremy Rabone   Matthias Krack
• Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Jingyun Ye
• help: two questions to Mr.Matthias Krack and Mr Jeremy Rabone   mohamed khuili
• Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Marco
• Regtest: obviously wrong results in TMC   Kaneta Yuske
• [CP2K:5165] QM/MM question   Teodoro Laino
• [CP2K:5174] QM/MM question   Petko Petkov
• [CP2K:5162] LC-BLYP functional   hut... at chem.uzh.ch
• [CP2K:5163] Re: Implementing new functionals   hut... at chem.uzh.ch
• [CP2K:5174] Regtest: obviously wrong results in TMC   Michael Banck
• Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Jingyun Ye
• Geometry optimization by using LIBXC caused no SCF iteration with error NaN   Marco
• help, how to use DFT+U   Marco
• question   ADIL
• [CP2K:5162] LC-BLYP functional   姚懿
• Write density on grid of my choice   Sascha Brück
• [CP2K:5174] Regtest: obviously wrong results in TMC   Kaneta Yuske
• Write density on grid of my choice   Matthias Krack
• Write density on grid of my choice   Sascha Brück
• Write density on grid of my choice   Matthias Krack
• Possibility of single point calculation   Enlong Liu
• [CP2K:5190] Possibility of single point calculation   hut... at chem.uzh.ch
• Problem in cp2k installation: unrecognized command line -fpp   Kalpna Jain
• Question about Charged Molecule   Yiming Yang
• Problem in cp2k installation: unrecognized command line -fpp   Marco
• question about X-ray diffraction   celio angel
• Question about Charged Molecule   Florian Schiffmann
• question about X-ray diffraction   Florian Schiffmann
• Question about Charged Molecule   Yiming Yang
• how to optimize the lattice parametres   celio angel
• [CP2K:5200] how to optimize the lattice parametres   Ari Paavo Seitsonen
• Implementing new functionals   August Melcher
• [CP2K:5202] Re: Implementing new functionals   Michael Banck
• XAS at the 2p edge   Johannes Niskanen
• why MAX SCF=1 when tests the cutoff and rel cutoff for the convergence in the tutorial?   Leopold Talirz
• RI-MP2 basis set generation   labicia
• [CP2K:5206] RI-MP2 basis set generation   hut... at chem.uzh.ch
• Optimization of long chain molecules   Rasoul Nasiri
• how to run cp2k with popt(openmp) or psmp(mpi+openmp)?   Zhengyi Zhang
• how to run cp2k with popt(openmp) or psmp(mpi+openmp)?   Florian Schiffmann
• installation problem with OPENMPI and Gfortran 4.4.6   Tong Zhu
• installation problem with OPENMPI and Gfortran 4.4.6   Tong Zhu
• Energie   celio angel
• Energie   mohamed khuili
• structural study   celio angel
• how to install libsmm without queuing system   Zhengyi Zhang
• help to plotting X-ray diffraction spectrum I=f(θ), Bragg's law   roben nano
• [CP2K:5211] installation problem with OPENMPI and Gfortran 4.4.6   Dominik 'Rathann' Mierzejewski
• installation problem with OPENMPI and Gfortran 4.4.6   Marco
• [CP2K:5262] installation problem with OPENMPI and Gfortran 4.4.6   Tong Zhu
• [CP2K:5263] Re: installation problem with OPENMPI and Gfortran 4.4.6   Tong Zhu
• [CP2K:5265] Re: installation problem with OPENMPI and Gfortran 4.4.6   Marco Olguin
• DFT-D3 with HSE06 functional   YE-FEI LI
• [CP2K:5222] DFT-D3 with HSE06 functional   hut... at chem.uzh.ch

Last message date: Wed Apr 30 14:17:27 UTC 2014
Archived on: Thu Mar 3 11:47:32 UTC 2022

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