July 2018 Archives by author

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Starting: Mon Jul 2 12:04:19 UTC 2018
Ending: Tue Jul 31 17:14:37 UTC 2018
Messages: 118

• [CP2K:10498] using precompiled version for ase / cp2k_shell ?   Krack Matthias (PSI)
• [CP2K:10531] Re: Long-running cp2k CUDA kernels   Max Baird
• Something confusing in the calculation of bilayer graphene   Tianshu Jiang in Beijing
• [CP2K:10502] Something confusing in the calculation of bilayer graphene   Tianshu Jiang in Beijing
• collective variable range in graph.popt   David Chen
• Converging CUTOFFs for DL-tartaric acid   Margaret Davis
• Running CDFT Tutorial Calculation on Cluster   Brian Day
• Running CDFT Tutorial Calculation on Cluster   Brian Day
• Running CDFT Tutorial Calculation on Cluster   Brian Day
• Running CDFT Tutorial Calculation on Cluster   Brian Day
• Running CDFT Tutorial Calculation on Cluster   Brian Day
• Box Size and Memory   James Dean
• Better ways to get back my optimized cell and structure   James Dean
• Saving XC potential on grid   Zdenek Futera
• reference position bug during dipole moment calculation?   Phil G.
• reference position bug during dipole moment calculation?   Phil G.
• [CP2K:10533] Huge difference in adsorption energies between CP2K and VASP with PBE   Gabriele
• [CP2K:10540] Huge difference in adsorption energies between CP2K and VASP with PBE   Gabriele
• Running CDFT Tutorial Calculation on Cluster   Nico Holmberg
• Running CDFT Tutorial Calculation on Cluster   Nico Holmberg
• Running CDFT Tutorial Calculation on Cluster   Nico Holmberg
• Running CDFT Tutorial Calculation on Cluster   Nico Holmberg
• Two questions about METADYNamics   Marcella Iannuzzi
• using precompiled version for ase / cp2k_shell ?   Gergely Juhasz
• [CP2K:10498] using precompiled version for ase / cp2k_shell ?   Gergely Juhasz
• [CP2K:10498] using precompiled version for ase / cp2k_shell ?   Gergely Juhasz
• Better ways to get back my optimized cell and structure   Henrique Junior
• Better ways to get back my optimized cell and structure   Henrique Junior
• unknow subsection ACID_HYDRONIUM_DISTANCE in metadynamics   Matthias Krack
• Problems using data directory for a precompiled version of cp2k   Matthias Krack
• Better ways to get back my optimized cell and structure   Matthias Krack
• CP2K 6.1 compile with libxc 4.2.3   Eleftherios Lambros
• Long-running cp2k CUDA kernels   Alfio Lazzaro
• Problems when using HCTH 407 type functional   Lucas Lodeiro
• [CP2K:10515] Problems when using HCTH 407 type functional   Lucas Lodeiro
• Something at HOPG: smear convergence issue   Giacomo Londi
• MOS in Molden Format   Luca
• MOS in Molden Format   Luca
• MOS in Molden Format   Luca
• MOS in Molden Format   Luca
• MOS in Molden Format   Luca
• Optimization job hangs in queue after running for sometime   DAR MANZOOR
• wB97X-V in CP2K   Yuezhi Mao
• [CP2K:10530] wB97X-V in CP2K   Yuezhi Mao
• Long-running cp2k CUDA kernels   Max
• Print MO Energies with OT   Martin Pimon
• Print MO Energies with OT   Martin Pimon
• PDOS : Fermi Level   Amartya Prusty
• PDOS : Fermi Level   Amartya Prusty
• collective variable range in graph.popt   Raghav
• Metadynamics in cp2k   Raghav
• Error in a Metadynamics run   Raghav
• Problems using data directory for a precompiled version of cp2k   Kendric Roberts
• Setting Electronic Temperature in Fermi-Dirac smearing   Kendric Roberts
• [CP2K:10443] polarizability calculations   Iain Bethune - UKRI STFC
• [CP2K:10562] unit   Iain Bethune - UKRI STFC
• [CP2K:10571] Converging CUTOFFs for DL-tartaric acid   Iain Bethune - UKRI STFC
• [CP2K:10498] using precompiled version for ase / cp2k_shell ?   Ole Schütt
• QM/MM with difficult embedding   Phillip Seeber
• Two questions about METADYNamics   William Tao
• Two questions about METADYNamics   William Tao
• Better ways to get back my optimized cell and structure   Travis
• Error in a Metadynamics run   Travis
• Print MO Energies with OT   Matt W
• PDOS : Fermi Level   Matt W
• barostat problem NPT   Matt W
• reference position bug during dipole moment calculation?   Matt W
• MOS in Molden Format   Matt W
• Box Size and Memory   Matt W
• MOS in Molden Format   Matt W
• MOS in Molden Format   Matt W
• Geometry Optimization getting stuck after 9 steps   Xiaokang Wang
• Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• [CP2K:10507] Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• [CP2K:10520] Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• [CP2K:10520] Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• [CP2K:10520] Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• [CP2K:10533] Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• [CP2K:10533] Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• [CP2K:10540] Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• [CP2K:10546] Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• [CP2K:10546] Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• [CP2K:10546] Huge difference in adsorption energies between CP2K and VASP with PBE   Sharma SRK Chaitanya Yamijala
• CP2K 6.1 compile with libxc 4.2.3   Yingchun Zhang
• Geometry Optimization getting stuck after 9 steps   Yingchun Zhang
• barostat problem NPT   Yingchun Zhang
• Thank you for your comments and question   Yingchun Zhang
• unknow subsection ACID_HYDRONIUM_DISTANCE in metadynamics   Yingchun Zhang
• [CP2K:10469] Re: Mayer bond-order analysis   hut... at chem.uzh.ch
• [CP2K:10496] Saving XC potential on grid   hut... at chem.uzh.ch
• [CP2K:10507] Huge difference in adsorption energies between CP2K and VASP with PBE   hut... at chem.uzh.ch
• [CP2K:10502] Something confusing in the calculation of bilayer graphene   hut... at chem.uzh.ch
• [CP2K:10517] Something confusing in the calculation of bilayer graphene   hut... at chem.uzh.ch
• [CP2K:10515] Problems when using HCTH 407 type functional   hut... at chem.uzh.ch
• [CP2K:10514] Huge difference in adsorption energies between CP2K and VASP with PBE   hut... at chem.uzh.ch
• [CP2K:10512] reference position bug during dipole moment calculation?   hut... at chem.uzh.ch
• [CP2K:10523] Re: reference position bug during dipole moment calculation?   hut... at chem.uzh.ch
• [CP2K:10531] Re: Long-running cp2k CUDA kernels   hut... at chem.uzh.ch
• [CP2K:10528] Huge difference in adsorption energies between CP2K and VASP with PBE   hut... at chem.uzh.ch
• [CP2K:10530] wB97X-V in CP2K   hut... at chem.uzh.ch
• [CP2K:10568] CELL_REF   hut... at chem.uzh.ch
• Periodic boundary conditions in QM/MM   Dawid das
• [CP2K:7317] How to set the positions of QMMM cell explicitly in QMMM calculation   ganta.pra... at gmail.com
• Periodic boundary conditions in QM/MM   ganta.pra... at gmail.com
• INITIAL_TRANSLATION_VECTOR not translating QMMM box   ganta.pra... at gmail.com
• QMMM%PERIODIC%GMAX, QMMM%PERIODIC%NGRIDS for Lx != Ly != Lz   liuxians... at gmail.com
• unknow subsection ACID_HYDRONIUM_DISTANCE in metadynamics   terra... at gmail.com
• unknow subsection ACID_HYDRONIUM_DISTANCE in metadynamics   terra... at gmail.com
• Bias Exchange Metadynamics   simin pahlavi
• barostat problem NPT   simin pahlavi
• Thank you for your comments and question   simin pahlavi
• unit   simin pahlavi
• NpT - grid GPW   simin pahlavi
• [CP2K:10562] unit   simin pahlavi
• CELL_REF   simin pahlavi
• [CP2K:10569] CELL_REF   simin pahlavi
• [CP2K:10586] Re: Error in a Metadynamics run   raghav saxena
• CP2K 6.1 compile with libxc 4.2.3   elam... at ucsd.edu

Last message date: Tue Jul 31 17:14:37 UTC 2018
Archived on: Thu Mar 3 11:47:41 UTC 2022

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