June 2018 Archives by subject

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Starting: Fri Jun 1 14:39:24 UTC 2018
Ending: Sat Jun 30 19:21:59 UTC 2018
Messages: 120

• [CP2K:10318] Hints for a better convergence with transition metals   Антон Л.
• [CP2K:10364] Re: Converging cutoff with QMMM   Dawid das
• [CP2K:10370] Hints for a better convergence with transition metals   Henrique C. S. Junior
• [CP2K:10373] doubt regarding cell and geometry optimization   Krack Matthias (PSI)
• [CP2K:10373] doubt regarding cell and geometry optimization   Amartya Prusty
• [CP2K:10376] doubt regarding cell and geometry optimization   Krack Matthias (PSI)
• [CP2K:10395] wannier center with dftb and b3lyp   hut... at chem.uzh.ch
• [CP2K:10395] wannier center with dftb and b3lyp   johann... at gmail.com
• [CP2K:10396] STRESS TENSOR   hut... at chem.uzh.ch
• [CP2K:10396] STRESS TENSOR   simin pahlavi
• [CP2K:10400] STRESS TENSOR   hut... at chem.uzh.ch
• [CP2K:10400] STRESS TENSOR   simin pahlavi
• [CP2K:10418] Re: What basis set for GAPW calculations?   Dawid das
• [CP2K:10430] Periodic boundary conditions   Rafał Roszak
• [CP2K:10438] A problem with Powell optimization   hut... at chem.uzh.ch
• [CP2K:10452] Re: Periodic boundary conditions   Dawid das
• [CP2K:10453] Periodic boundary conditions   Dawid das
• [CP2K:10457] Mayer bond-order analysis   hut... at chem.uzh.ch
• [CP2K:10458] Compiling & Installing CP2K v6.1 with LIBXC v4.2.2   S Ling
• [CP2K:10470] Band structure calculation with external periodic potential   Roman Dmitriev
• [CP2K:10470] Band structure calculation with external periodic potential   Matt W
• [CP2K:10472] Band structure calculation with external periodic potential   Roman Dmitriev
• [CP2K:8462] Need advice for setting CP2K input for all electron CAM-B3LYP calculations   Samir ABDELOUAHED
• [CP2K:8462] Need advice for setting CP2K input for all electron CAM-B3LYP calculations   Matt W
• [CP2K:8462] Need advice for setting CP2K input for all electron CAM-B3LYP calculations   Samir ABDELOUAHED
• [CP2K:8462] Need advice for setting CP2K input for all electron CAM-B3LYP calculations   Matt W
• [QMMM] H trapped in QM atoms when the QM region has negative charge (ECOUPL GAUSS)   ganta.pra... at gmail.com
• About calculating macro quantity using DFT ?   Tianshu Jiang in Beijing
• A correct way to input starting velocities for atoms?   Pinja
• A correct way to input starting velocities for atoms?   Dawid das
• A correct way to input starting velocities for atoms?   Pinja
• A correct way to input starting velocities for atoms?   Matt W
• A problem with Powell optimization   Anton Kudelin
• Band structure calculation with external periodic potential   NGastaPooh
• Band structure calculation with external periodic potential   Matt W
• Basis set   simin pahlavi
• Can CP2K print PDOS for multiple sets of atoms in one system?   Jannen
• Can CP2K print PDOS for multiple sets of atoms in one system?   Marcella Iannuzzi
• Can CP2K print PDOS for multiple sets of atoms in one system?   Jannen
• CDFT ADJUST_SIZE   Антон Л.
• CDFT ADJUST_SIZE   Nico Holmberg
• CN as constraint for free energy calculation   Mengzi Zhou
• CN as constraint for free energy calculation   Marcella Iannuzzi
• CN as constraint for free energy calculation   Mengzi Zhou
• Compiling & Installing CP2K v6.1 with LIBXC v4.2.2   Chris
• Converging cutoff with QMMM   Dawid das
• Converging cutoff with QMMM   Matt W
• Converging cutoff with QMMM   Dawid das
• Converging cutoff with QMMM   Dawid das
• Converging cutoff with QMMM   Matt W
• Converging cutoff with QMMM   Dawid das
• Core Charges For Bader Analysis   Raghav
• CP2K-6.1 compile   Yingchun Zhang
• CP2K 6.1 compile   Yingchun Zhang
• CP2K 6.1 compile   Alfio Lazzaro
• CP2K 6.1 compile   Yingchun Zhang
• cp2k geometry optimization energy not decreasing   Raghav
• cp2k geometry optimization energy not decreasing   Matt W
• cp2k geometry optimization energy not decreasing   Raghav
• CP2K version 6.1 released   Matthias Krack
• creating a core hole with MOM   Matthias
• creating a core hole with MOM   Sergey Chulkov
• doubt regarding cell and geometry optimization   Amartya Prusty
• EPS_SCF meaning   Dawid das
• EPS_SCF meaning   Matt W
• EPS_SCF meaning   Dawid das
• GCC 8 and BLAS/LAPACK   Anton Kudelin
• Gentle heating in QM/MM MD   Dawid das
• Gentle heating in QM/MM MD   Matt W
• Gentle heating in QM/MM MD   Dawid das
• Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)   Jannen
• Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)   Marcella Iannuzzi
• Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)   Jannen
• Kpoint and the energies of the bands at the k-points   Andres Ortega
• link atom specification   Dawid das
• Mayer bond-order analysis   jie zhang
• Mayer bond-order analysis   jie zhang
• Metadynamics Parameters   Raghav
• Metadynamics Parameters   Marcella Iannuzzi
• Mysterious behaviour of psmp executable compiled with Intel compilers   Sharma SRK Chaitanya Yamijala
• Negative Values in E_DENSITY_CUBE Files   Brian Day
• Negative Values in E_DENSITY_CUBE Files   Matt W
• Negative Values in E_DENSITY_CUBE Files   Brian Day
• Negative Values in E_DENSITY_CUBE Files   Vladimir Rybkin
• Negative Values in E_DENSITY_CUBE Files   Brian Day
• NPT_F with surfaces   Marcelo Carignano
• NPT_F with surfaces   Travis
• NPT_F with surfaces   Marcelo Carignano
• Periodic boundary conditions   Dawid das
• Periodic boundary conditions   Dawid das
• Periodic boundary conditions   Matt W
• polarizability calculations   IBethune
• Printing Forces with PIGLET in CP2K   Kacper Drużbicki
• Problems with minimum energy pathways calculated by the graph.popt tool.   René Schliemann
• QM/MM simulation when using TIP4P water model   ningz... at gmail.com
• SCF does not converge in calculation of defects in bulk silicon   Tianshu Jiang in Beijing
• STRESS TENSOR   simin pahlavi
• Subsection FORCES of section PRINT   Victoria Morad
• Subsection FORCES of section PRINT   Vladimir Rybkin
• Subsection FORCES of section PRINT   Victoria Morad
• Subsection FORCES of section PRINT   Vladimir Rybkin
• Subsection FORCES of section PRINT   Victoria Morad
• Temperature oscillations in QM/MM MD   Dawid das
• Temperature oscillations in QM/MM MD   Matt W
• Temperature oscillations in QM/MM MD   Dawid das
• The confusing of the results of DOS calculated by cp2k (density found at/around Fermi energy for insulator)   Jannen
• The confusing of the results of DOS calculated by cp2k (density found at/around Fermi energy for insulator)   Marcella Iannuzzi
• The confusing of the results of DOS calculated by cp2k (density found at/around Fermi energy for insulator)   Jannen
• values of the bias in simulating STM images   Marcella Iannuzzi
• wannier center with dftb and b3lyp   johann... at gmail.com
• What basis set for GAPW calculations?   Dawid das
• What basis set for GAPW calculations?   Marcella Iannuzzi
• What basis set for GAPW calculations?   Dawid das
• What basis set for GAPW calculations?   Dawid das
• What basis set for GAPW calculations?   Matt W
• Why to use a scaling factor for both vdw and electrostatics in QM/MM calculations   binju... at gmail.com
• Why to use a scaling factor for both vdw and electrostatics in QM/MM calculations   Dawid das
• Why to use a scaling factor for both vdw and electrostatics in QM/MM calculations   binju... at gmail.com
• Why to use a scaling factor for both vdw and electrostatics in QM/MM calculations   binju... at gmail.com
• Why to use a scaling factor for both vdw and electrostatics in QM/MM calculations   Dawid das

Last message date: Sat Jun 30 19:21:59 UTC 2018
Archived on: Thu Mar 3 11:47:41 UTC 2022

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