November 2016 Archives by date

• Messages sorted by: [ thread ] [ subject ] [ author ]
• More info on this list...

Starting: Tue Nov 1 16:12:07 UTC 2016
Ending: Wed Nov 30 20:45:55 UTC 2016
Messages: 124

• Using Internal Coordinates to Optimize Structures with DFT?   Arman Tannu
• Problem with compilation with multi-threading + mkl + fftw3 (and gnu compiler)   Daniele Fontanari
• [CP2K:8310] Problems installing libgrid   Daniele Fontanari
• Problem with compilation with multi-threading + mkl + fftw3 (and gnu compiler)   Daniele Fontanari
• BAND_STRUCTURE k-point unit conversion bug leads to bogus band structures (CP2K 4.1)   Eric Hermes
• Using Internal Coordinates to Optimize Structures with DFT?   Vladimir Rybkin
• comparing energies of finite clusters in boxes of different size   Megha Anand
• comparing energies of finite clusters in boxes of different size   Matt W
• problems with compilation of QUIP   Jörg Saßmannshausen
• [CP2K:8335] problems with compilation of QUIP   Noam Bernstein
• Unwrapped coordinate in trajectory file   Yiyang
• [CP2K:8332] BAND_STRUCTURE k-point unit conversion bug leads to bogus band structures (CP2K 4.1)   hut... at chem.uzh.ch
• Cell input file format (read cell from external file)   David T
• Fes.sopt Error   Jie Zhong
• [CP2K:8334] Re: comparing energies of finite clusters in boxes of different size   Megha Anand
• Problem in Compiling CUDA Version of CP2K 4.1   Chris K. Lee
• [CP2K:8343] Re: Problem in Compiling CUDA Version of CP2K 4.1   Ole Schütt
• [CP2K:8330] Problem with compilation with multi-threading + mkl + fftw3 (and gnu compiler)   Iain Bethune
• [CP2K:8329] Problems installing libgrid   Iain Bethune
• [CP2K:8330] Problem with compilation with multi-threading + mkl + fftw3 (and gnu compiler)   Daniele Fontanari
• Runtime issue: CP2K not writing anything to the output after some time   elbu... at gmail.com
• possible bug in install_elpa.sh for installing ELPA   Shi Liu
• Can CP2K fixed part of atoms when perform CI-NEB?   J. Ye
• Can CP2K fixed part of atoms when perform CI-NEB?   elbu... at gmail.com
• Can CP2K fixed part of atoms when perform CI-NEB?   J. Ye
• Can CP2K fixed part of atoms when perform CI-NEB?   elbu... at gmail.com
• Can CP2K fixed part of atoms when perform CI-NEB?   J. Ye
• method_type Kohn_sham & atomic calculations   SaeeD PourasaD
• The BIG different Between CP2K in all electron potential and G03   ning jiang
• [CP2K:8355] method_type Kohn_sham & atomic calculations   hut... at chem.uzh.ch
• [CP2K:8356] The BIG different Between CP2K in all electron potential and G03   hut... at chem.uzh.ch
• Can CP2K fixed part of atoms when perform CI-NEB?   Matthias Krack
• [CP2K:8355] method_type Kohn_sham & atomic calculations   SaeeD PourasaD
• temperature in two groups of atoms   Fernan Saiz
• metal ions in cp2k   Qiang Li
• metal ions in cp2k   Vladimir Rybkin
• Can CP2K fixed part of atoms when perform CI-NEB?   J. Ye
• free energy profile calculation   Jie Zhong
• Can CP2K fixed part of atoms when perform CI-NEB?   J. Ye
• Can CP2K fixed part of atoms when perform CI-NEB?   Matthias Krack
• Can CP2K fixed part of atoms when perform CI-NEB?   Matthias Krack
• Can CP2K fixed part of atoms when perform CI-NEB?   J. Ye
• [CP2K:8332] BAND_STRUCTURE k-point unit conversion bug leads to bogus band structures (CP2K 4.1)   hut... at chem.uzh.ch
• [CP2K:8369] BAND_STRUCTURE k-point unit conversion bug leads to bogus band structures (CP2K 4.1)   Ari Paavo Seitsonen
• Possible errors in the supplied basis files (data/BASIS_SET and data/ALL_BASIS_SETS)   Daniele Fontanari
• the velocity of the particle is different from the results of visualization   zhj... at gmail.com
• the velocity of the particle is different from the results of visualization   Vladimir Rybkin
• the velocity of the particle is different from the results of visualization   zhj... at gmail.com
• the velocity of the particle is different from the results of visualization   Vladimir Rybkin
• the velocity of the particle is different from the results of visualization   zhj... at gmail.com
• metal ions in cp2k   Qiang Li
• metal ions in cp2k   Vladimir Rybkin
• Possible errors in the supplied basis files (data/BASIS_SET and data/ALL_BASIS_SETS)   Vladimir Rybkin
• [CP2K:8370] BAND_STRUCTURE k-point unit conversion bug leads to bogus band structures (CP2K 4.1)   hut... at chem.uzh.ch
• CONDITIONED_DISTANCE COLVAR   Nitish Govindarajan
• cp2k4.1 compilation error   srinath yelchuri
• [CP2K:8383] cp2k4.1 compilation error   Jörg Saßmannshausen
• cp2k4.1 compilation error   srinath yelchuri
• CP2K Basis Set Error   Emily Cottingham
• free energy profile calculation   Nitish Govindarajan
• MOLOPT basis set for argon and nitrogen   iskarmou
• CP2K Basis Set Error   Conrad
• temperature in two groups of atoms   Marcella Iannuzzi
• free energy profile calculation   Marcella Iannuzzi
• CONDITIONED_DISTANCE COLVAR   Marcella Iannuzzi
• [CP2K:8392] Re: CONDITIONED_DISTANCE COLVAR   Nitish Govindarajan
• metal ions in cp2k   Qiang Li
• Running CP2K on CPU v/s GPU   Aman Jindal
• Very high forces on (experimentaly) relaxed geometries   Daniele Fontanari
• Very high forces on (experimentaly) relaxed geometries   Matt W
• Very high forces on (experimentaly) relaxed geometries   Daniele Fontanari
• [CP2K:8395] Running CP2K on CPU v/s GPU   Iain Bethune
• CP2K Basis Set Error   Emily Cottingham
• reading geometry (coordinates and cell parameters) from a restart file   David T
• rescaling vibrational analysis - e.g., for kinetic isotope effects   Mark Iron
• reading geometry (coordinates and cell parameters) from a restart file   Matt W
• CP2K Basis Set Error   Marcella Iannuzzi
• reading geometry (coordinates and cell parameters) from a restart file   David T
• CP2K Basis Set Error   Emily Cottingham
• [CP2K:8405] Re: CP2K Basis Set Error   Zhendong Guo
• metal ions in cp2k   Matt W
• Lennard-jones wall   SaeeD PourasaD
• [CP2K:8405] Re: CP2K Basis Set Error   Emily Cottingham
• [CP2K:8405] Re: CP2K Basis Set Error   Emily Cottingham
• [CP2K:8408] Lennard-jones wall   hut... at chem.uzh.ch
• free energy profile calculation   Jie Zhong
• free energy profile calculation   Jie Zhong
• [CP2K:8392] Re: CONDITIONED_DISTANCE COLVAR   Nitish Govindarajan
• [CP2K:8336] problems with compilation of QUIP   Jörg Saßmannshausen
• How to specify deformation on simulation box   Yiyang
• DFT-D3 Timing   Mike Ruggiero
• [CP2K:8416] How to specify deformation on simulation box   hut... at chem.uzh.ch
• [CP2K:8418] DFT-D3 Timing   hut... at chem.uzh.ch
• [CP2K:8416] How to specify deformation on simulation box   Yiyang
• Melt - quench technique for glass foramtion   Aniruddha Dive
• problem with Wannier block in MD   tfran... at gmail.com
• Crystal structure   Rizwan Nabi
• Metadynamics, Reflective wall, Colvar, Torsion   Ghazaleh Zm
• [CP2K:8422] problem with Wannier block in MD   hut... at chem.uzh.ch
• [CP2K:8422] problem with Wannier block in MD   tfran... at gmail.com
• Melt - quench technique for glass foramtion   Matt W
• Crystal structure   Matt W
• problem with Wannier block in MD   tfran... at gmail.com
• B3LYP bulk relaxation exits at first SCF   Miguel Rivera
• How to obtain accurate frequencies from CP2K? (inside the post the frequencies are compared between CP2K and Gaussian)   J. Ye
• How to obtain accurate frequencies from CP2K? (inside the post the frequencies are compared between CP2K and Gaussian)   Matt W
• [CP2K:8433] Re: How to obtain accurate frequencies from CP2K? (inside the post the frequencies are compared between CP2K and Gaussian)   S Ling
• dipole moment calculation for smearing condition   Chanwoo Noh
• dipole moment calculation for smearing condition   Matt W
• Melt - quench technique for glass foramtion   Aniruddha Dive
• How to obtain accurate frequencies from CP2K? (inside the post the frequencies are compared between CP2K and Gaussian)   J. Ye
• [CP2K:8433] Re: How to obtain accurate frequencies from CP2K? (inside the post the frequencies are compared between CP2K and Gaussian)   J. Ye
• problem with MD simulation   Ziling Luo
• FIST method halts without printing any error   Aman Jindal
• dipole moment calculation for smearing condition   Chanwoo Noh
• FIST method halts without printing any error   Matt W
• Permanent CNRS researcher positions   Fabio Pietrucci
• FIST method halts without printing any error   Aman Jindal
• [CP2K:8433] Re: How to obtain accurate frequencies from CP2K? (inside the post the frequencies are compared between CP2K and Gaussian)   Satish Kumar
• B3LYP bulk relaxation exits at first SCF   Conrad
• B3LYP bulk relaxation exits at first SCF   Miguel Rivera
• B3LYP bulk relaxation exits at first SCF   Conrad
• B3LYP bulk relaxation exits at first SCF   Miguel Rivera
• CPASSERT failed with Thermostat module in a system with fixed atoms   Sun Tao

Last message date: Wed Nov 30 20:45:55 UTC 2016
Archived on: Thu Mar 3 11:47:38 UTC 2022

• Messages sorted by: [ thread ] [ subject ] [ author ]
• More info on this list...