February 2018 Archives by subject

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Starting: Thu Feb 1 10:45:13 UTC 2018
Ending: Wed Feb 28 15:42:30 UTC 2018
Messages: 106

• [CP2K:10010] CP2K input file differences: ver 2.3 and 6.0   hut... at chem.uzh.ch
• [CP2K:10014] Energy difference between CP2K and VASP energy calculation results of fcc Si   hut... at chem.uzh.ch
• [CP2K:10014] Energy difference between CP2K and VASP energy calculation results of fcc Si   Ari Paavo Seitsonen
• [CP2K:10014] Energy difference between CP2K and VASP energy calculation results of fcc Si   brhr
• [CP2K:10019] Problems of shell model and optimization   Krack Matthias (PSI)
• [CP2K:10019] Problems of shell model and optimization   liuxians... at gmail.com
• [CP2K:10027] Re: charged solid   hut... at chem.uzh.ch
• [CP2K:10027] Re: charged solid   Xiaoming Wang
• [CP2K:10030] Re: Compile problem in fypp   Tiziano Müller
• [CP2K:10030] Re: Compile problem in fypp   Ke Zhou
• [CP2K:10030] Re: Compile problem in fypp   Alfio Lazzaro
• [CP2K:10034] Re: test fail with ifort 18.0.1, lots of wrong results   Yi Wang
• [CP2K:10035] Compile problem in fypp   Ke Zhou
• [CP2K:10035] Compile problem in fypp   Alfio Lazzaro
• [CP2K:10042] Re: libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5   Jerry Tanoury
• [CP2K:1581] Re: Isotopic dilution study   irti
• [CP2K:9803] Problems of shell model and optimization   liuxians... at gmail.com
• [CP2K:9924] WANNIER90 Interface   hut... at chem.uzh.ch
• [CP2K:9930] Re: NEL Value fixing   Reshma Jose
• [CP2K:9933] Problematic DFTB geometry optimization   hut... at chem.uzh.ch
• [CP2K:9933] Problematic DFTB geometry optimization   Maxime Van den Bossche
• [CP2K:9933] Problematic DFTB geometry optimization   Maxime Van den Bossche
• [CP2K:9937] Dipole moment from Wannier functions   hut... at chem.uzh.ch
• [CP2K:9944] Problematic DFTB geometry optimization   hut... at chem.uzh.ch
• [CP2K:9944] Problematic DFTB geometry optimization   Maxime Van den Bossche
• [CP2K:9948] Problematic DFTB geometry optimization   hut... at chem.uzh.ch
• [CP2K:9948] Problematic DFTB geometry optimization   Maxime Van den Bossche
• [CP2K:9953] Problematic DFTB geometry optimization   hut... at chem.uzh.ch
• [CP2K:9967] Re: How do I set maxtasks during regtest?   Jerry Tanoury
• [CP2K:9970] CP2K and Basis sets   hut... at chem.uzh.ch
• [CP2K:9982] Re: Ge bandgap calculations in CP2K using PBE0   hut... at chem.uzh.ch
• [CP2K:9982] Re: Ge bandgap calculations in CP2K using PBE0   anurag vohra
• [CP2K:9982] Re: Ge bandgap calculations in CP2K using PBE0   Matt W
• [CP2K:9982] Re: Ge bandgap calculations in CP2K using PBE0   anurag vohra
• [CP2K:9991] Find Coulomb integral subroutine   hut... at chem.uzh.ch
• [CP2K:9991] Find Coulomb integral subroutine   tao yu
• [CP2K:9991] Find Coulomb integral subroutine   tao yu
• [CP2K:9995] Find Coulomb integral subroutine   hut... at chem.uzh.ch
• [CP2K:9995] Find Coulomb integral subroutine   tao yu
• [CP2K:9999] Find Coulomb integral subroutine   hut... at chem.uzh.ch
• ALPHA, CUTOFF , GMAX in MM simulations for large systems   ganta.pra... at gmail.com
• building on Power8 IBM HPC with gcc- fypp problems   Ada Sedova
• building on Power8 IBM HPC with gcc- fypp problems   Ada Sedova
• Can anybody provide me coordinate file for MgO/Ag(100) surface for DFT calculations?   Rizwan Nabi
• Can anybody provide me coordinate file for MgO/Ag(100) surface for DFT calculations?   Matt W
• Can anybody provide me coordinate file for MgO/Ag(100) surface for DFT calculations?   Rizwan Nabi
• can atoms be fixed in NEB calculations in cp2k?   anyu... at gmail.com
• can atoms be fixed in NEB calculations in cp2k?   Maxime Van den Bossche
• charged solid   Xiaoming Wang
• charged solid   Vladimir Rybkin
• charged solid   Xiaoming Wang
• Compile problem in fypp   Ke Zhou
• Compile problem in fypp   Patrick Seewald
• Compile problem in fypp   Ke Zhou
• CP2K and Basis sets   DBU... at gmail.com
• CP2K and Basis sets   Yingchun Zhang
• CP2K and Basis sets   dbu... at gmail.com
• CP2K and Basis sets   dbu... at gmail.com
• CP2K and Basis sets   dbu... at gmail.com
• CP2K input file differences: ver 2.3 and 6.0   Mayank Dodia
• DFTMD for 32H2O cannot conserved   王锋
• DFTMD for 32H2O cannot conserved   Nico Holmberg
• DFTMD for 32H2O cannot conserved   王锋
• Energy difference between CP2K and VASP energy calculation results of fcc Si   brhr
• Find Coulomb integral subroutine   tao yu
• Ge bandgap calculations in CP2K using PBE0   anurag vohra
• Ge bandgap calculations in CP2K using PBE0   Matt W
• Ge bandgap calculations in CP2K using PBE0   anurag vohra
• Help running CP2K 5.1 jobs with Sungrid Engine queuing   Jerry Tanoury
• Help running CP2K 5.1 jobs with Sungrid Engine queuing   Jerry Tanoury
• Help with Intel compilation   Barry Moore
• Help with Intel compilation   Barry Moore
• Help with Intel compilation   Alfio Lazzaro
• Help with Intel compilation   Barry Moore
• Help with Intel compilation   Barry Moore
• How do I set maxtasks during regtest?   Jerry Tanoury
• How do I set maxtasks during regtest?   Nico Holmberg
• libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5   Jerry Tanoury
• libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5   Alfio Lazzaro
• libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5   Jerry Tanoury
• libint-2.2.2 error when building CP2K 5.1 with Intel Composer 2017 update5   Alfio Lazzaro
• libxc-4.0   Andreas Glöss
• libxc-4.0   Luca
• LIBXC 4.0 support for CP2K-5.1 (Patch)   Andreas Glöss
• LIBXC 4.0 support for CP2K-5.1 (Patch)   huy pham
• LIBXC 4.0 support for CP2K-5.1 (Patch)   Nico Holmberg
• mixed CDFT - different constraints   Markus Jech
• mixed CDFT - different constraints   Nico Holmberg
• optimization of 5 layers Pt(111)_3x3   Yuke Li
• optimization of 5 layers Pt(111)_3x3   Marcella Iannuzzi
• optimization of 5 layers Pt(111)_3x3   Yuke Li
• optimization of 5 layers Pt(111)_3x3   Yuke Li
• PINT / PIGLET Help Needed   Kamil
• Postdoc opportunities in the Prendergast Group at Berkeley Lab's Molecular Foundry   David Prendergast
• problem scaling multiple walker metadynamics using many nodes   gl... at bristol.ac.uk
• Pt basis set and potential q10   Yuke Li
• Restarting PIMD / PIGLET   Kamil
• Restarting PIMD / PIGLET   Vladimir Rybkin
• Simple Monte Carlo in CP2K   Yifei Shi
• Simple Monte Carlo in CP2K   Evgenii
• Simple Monte Carlo in CP2K   Yifei Shi
• Simple Monte Carlo in CP2K   Evgenii
• test fail with ifort 18.0.1, lots of wrong results   wang... at gmail.com
• test fail with ifort 18.0.1, lots of wrong results   Alfio Lazzaro
• Troubles with getting raman spectra from MD   DmitryZ
• WANNIER_CUBES clarification   Luca

Last message date: Wed Feb 28 15:42:30 UTC 2018
Archived on: Thu Mar 3 11:47:41 UTC 2022

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