January 2018 Archives by thread

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Starting: Mon Jan 1 01:22:18 UTC 2018
Ending: Wed Jan 31 11:19:57 UTC 2018
Messages: 118

• PZ-SIC   Xiaoming Wang
  • PZ-SIC   Xiaoming Wang
• [CP2K:109] Re: psf problems   Jadzia
  • [CP2K:109] Re: psf problems   Jadzia
• SIC size consistency issue   Xiaoming Wang
  • SIC size consistency issue   Matt W
    • SIC size consistency issue   Xiaoming Wang
      • SIC size consistency issue   Matt W
• fractional CHARGE   Xiaoming Wang
  • fractional CHARGE   Matt W
    • fractional CHARGE   Xiaoming Wang
• How to estimate QMMM box dimensions   Rahul Hardikar
  • How to estimate QMMM box dimensions   Matt W
    • How to estimate QMMM box dimensions   Rahul Hardikar
• Pseudopotential and basis for mental ions   Ke Zhou
  • [CP2K:9829] Pseudopotential and basis for mental ions   hut... at chem.uzh.ch
• energy reference   Matt W
  • energy reference   Xiaoming Wang
• Generate 2D-FES from a Metadynamics with a single CV   Toshi
• PBE96 functional?   sall... at ucr.edu
  • [CP2K:9840] PBE96 functional?   Thomas Kühne
• SIC in qs_ks_utils.F   Xiaoming Wang
  • [CP2K:9842] SIC in qs_ks_utils.F   hut... at chem.uzh.ch
    • [CP2K:9842] SIC in qs_ks_utils.F   Xiaoming Wang
    • [CP2K:9842] SIC in qs_ks_utils.F   Xiaoming Wang
    • [CP2K:9847] SIC in qs_ks_utils.F   hut... at chem.uzh.ch
• Bug report: 'useGPU' argument missing from ELPA's API calls   Cho S
  • Bug report: 'useGPU' argument missing from ELPA's API calls   Andreas Glöss
    • Bug report: 'useGPU' argument missing from ELPA's API calls   Andreas Glöss
• Build failure on 32bit   Michael Banck
  • Build failure on 32bit   Alfio Lazzaro
    • [CP2K:9846] Re: Build failure on 32bit   Michael Banck
      • [CP2K:9846] Re: Build failure on 32bit   Alfio Lazzaro
      • [CP2K:9849] Re: Build failure on 32bit   Michael Banck
      • [CP2K:9849] Re: Build failure on 32bit   Michael Banck
      • [CP2K:9849] Re: Build failure on 32bit   Alfio Lazzaro
      • [CP2K:9863] Re: Build failure on 32bit   Michael Banck
• printing eigenvectors and overlap for each MD step   Sharma SRK Chaitanya Yamijala
  • [CP2K:9852] printing eigenvectors and overlap for each MD step   hut... at chem.uzh.ch
    • [CP2K:9852] printing eigenvectors and overlap for each MD step   Sharma SRK Chaitanya Yamijala
      • [CP2K:9858] printing eigenvectors and overlap for each MD step   Sharma SRK Chaitanya Yamijala
      • [CP2K:9872] printing eigenvectors and overlap for each MD step   hut... at chem.uzh.ch
• [QMMM] H trapped in QM atoms when the QM region has negative charge (ECOUPL GAUSS)   Shawn Yang
  • [QMMM] H trapped in QM atoms when the QM region has negative charge (ECOUPL GAUSS)   Xiaohui Yang
• Pauling's bond order   Toshi
• NEB calculations in cp2k   anyu... at gmail.com
  • NEB calculations in cp2k   Junbo Chen
• water in pores using TMC   drahomirko
• How to plot the PDOS   Rizwan Nabi
• intel bug with CP2K 5.1 version?   Phil G.
  • intel bug with CP2K 5.1 version?   Alfio Lazzaro
    • intel bug with CP2K 5.1 version?   Phil G.
      • intel bug with CP2K 5.1 version?   Alfio Lazzaro
      • intel bug with CP2K 5.1 version?   Phil G.
      • intel bug with CP2K 5.1 version?   Be Brave
• PDOS in cp2k   Rizwan Nabi
  • PDOS in cp2k   Marcella Iannuzzi
    • PDOS in cp2k   Rizwan Nabi
• The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)   Rizwan Nabi
  • The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)   Rizwan Nabi
• how to boost the MD simulation?   Phil G.
  • [CP2K:9868] how to boost the MD simulation?   hut... at chem.uzh.ch
    • [CP2K:9868] how to boost the MD simulation?   Phil G.
      • [CP2K:9894] how to boost the MD simulation?   hut... at chem.uzh.ch
• Regarding learning cp2k   cy16f0... at nitk.edu.in
  • [CP2K:9874] Regarding learning cp2k   iain.b... at stfc.ac.uk
• Fermi level   Rizwan Nabi
• basis set format   lath... at gmail.com
  • [CP2K:9879] basis set format   hut... at chem.uzh.ch
    • [CP2K:9879] basis set format   Ludwig Greif
• DDAPC correction   Xiaoming Wang
• Very short metal-H distances from IC-QM/MM   Maxime Van den Bossche
  • [CP2K:9886] Very short metal-H distances from IC-QM/MM   Dorothea Golze
    • [CP2K:9886] Very short metal-H distances from IC-QM/MM   Maxime Van den Bossche
      • [CP2K:9891] Very short metal-H distances from IC-QM/MM   Dorothea Golze
• bug report on XWPBE functional   Hanning Chen
  • bug report on XWPBE functional   Andreas Glöss
• Restarting a NEB calculation   Junbo Chen
• why my output files don't contain Fermi energy   王锋
  • why my output files don't contain Fermi energy   Vladimir Rybkin
    • [CP2K:9899] Re: why my output files don't contain Fermi energy   王锋
• failed to converge for system with one lattice vector very long   Xiaoming Wang
  • [CP2K:9897] failed to converge for system with one lattice vector very long   hut... at chem.uzh.ch
    • [CP2K:9897] failed to converge for system with one lattice vector very long   Xiaoming Wang
• Problem with Atomic Energies   yufeng.ch... at gmail.com
  • [CP2K:9901] Problem with Atomic Energies   hut... at chem.uzh.ch
    • [CP2K:9901] Problem with Atomic Energies   yufeng.ch... at gmail.com
      • [CP2K:9910] Problem with Atomic Energies   hut... at chem.uzh.ch
• Regarding running CP2K   cy16f0... at nitk.edu.in
  • Regarding running CP2K   Alfio Lazzaro
    • [CP2K:9911] Re: Regarding running CP2K   Dilip H N
• what does this error mean?   王锋
  • what does this error mean?   Matt W
• returning values from a dbcsr matrix - a bit more help ...   David Lopez
• problem scaling multiple walker metadynamics using many nodes   lar... at lbl.gov
• Regarding running the cp2k input file   Dilip H N
  • Regarding running the cp2k input file   Alfio Lazzaro
• 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
• [CP2K:9590] SCF_GUESS   Xiaoming Wang
  • [CP2K:9590] SCF_GUESS   Matt W
    • [CP2K:9590] SCF_GUESS   Xiaoming Wang
  • [CP2K:9919] SCF_GUESS   hut... at chem.uzh.ch
• PINT / PIGLET Help Needed   Kamil
  • PINT / PIGLET Help Needed   Vladimir Rybkin
• WANNIER90 Interface   James Charles
• NEL Value fixing   reshma... at gmail.com
  • NEL Value fixing   Matthias Krack
    • [CP2K:9926] Re: NEL Value fixing   Reshma Jose
      • [CP2K:9928] Re: NEL Value fixing   Krack Matthias (PSI)
• Help with Intel compilation   Barry Moore
  • Help with Intel compilation   Alfio Lazzaro
    • Help with Intel compilation   Barry Moore
• Getting FFTW3 MKL interface error when testing ssmp build, but no error for popt build   Jerry Tanoury
  • Getting FFTW3 MKL interface error when testing ssmp build, but no error for popt build   Andreas Glöss
• Problematic DFTB geometry optimization   Maxime Van den Bossche
• Dipole moment from Wannier functions   Rahul verma

Last message date: Wed Jan 31 11:19:57 UTC 2018
Archived on: Thu Mar 3 11:47:40 UTC 2022

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