February 2019 Archives by thread

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Starting: Fri Feb 1 10:35:56 UTC 2019
Ending: Thu Feb 28 22:54:45 UTC 2019
Messages: 129

• [CP2K-user] wannier center   Sohag Biswas
  • [CP2K-user] [CP2K:11224] wannier center   Patrick Gono
    • [CP2K-user] [CP2K:11224] wannier center   Sohag Biswas
• [CP2K-user] How to install the cp2k_shell executable?   Maxime Van den Bossche
• [CP2K-user] error: sum of local cols not equal global cols   Fernan Saiz
  • [CP2K-user] [CP2K:11228] error: sum of local cols not equal global cols   Krack Matthias (PSI)
• [CP2K-user] Cell optimization of layered material, convergence vs K_POINTS   Daniele Ongari
  • [CP2K-user] [CP2K:11230] Cell optimization of layered material, convergence vs K_POINTS   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11230] Cell optimization of layered material, convergence vs K_POINTS   Daniele Ongari
      • [CP2K-user] [CP2K:11269] Cell optimization of layered material, convergence vs K_POINTS   hut... at chem.uzh.ch
• [CP2K-user] Bad condition number error   Brian Day
  • [CP2K-user] Bad condition number error   Brian Day
• [CP2K-user] Unrestricted geometry optimization   Brian Day
• [CP2K-user] Magnetic materials (Ferrites)   ahadal... at gmail.com
• [CP2K-user] non-integer (fractional) charge   Katharina Doblhoff-Dier
  • [CP2K-user] [CP2K:11236] non-integer (fractional) charge   hut... at chem.uzh.ch
• [CP2K-user] Calculate MD with differents temperatures   chooj... at gmail.com
• [CP2K-user] barostat problem NPT   Mohammad Hellani
• [CP2K-user] Periodic RTP   Luca
• [CP2K-user] [CP2K:10486] barostat problem NPT   Thomas Kühne
• [CP2K-user] Visualizing cp2k PIMD Trajectories   anyu... at gmail.com
• [CP2K-user] Weird orbitals from ROKS   Xiaoming Wang
• [CP2K-user] (no subject)   Akshay Malik
  • [CP2K-user] [CP2K:11242]   Patrick Gono
    • [CP2K-user] [CP2K:11243]   Akshay Malik
      • [CP2K-user] [CP2K:11244]   chaimaa Dahri
      • [CP2K-user] [CP2K:11244]   Patrick Gono
      • [CP2K-user] [CP2K:11251]   Akshay Malik
      • [CP2K-user] [CP2K:11259]   Patrick Gono
• [CP2K-user] Visualizing & analyser softwar for inorganic molecule   chaimaa Dahri
  • [CP2K-user] Visualizing & analyser softwar for inorganic molecule   M. Brehm
    • [CP2K-user] [CP2K:11248] Re: Visualizing & analyser softwar for inorganic molecule   chaimaa Dahri
      • [CP2K-user] [CP2K:11248] Re: Visualizing & analyser softwar for inorganic molecule   M. Brehm
      • [CP2K-user] [CP2K:11250] Re: Visualizing & analyser softwar for inorganic molecule   chaimaa Dahri
• [CP2K-user] Goedecker-Teter-Hutter (GTH) pseudopotentials   ahadal... at gmail.com
  • [CP2K-user] [CP2K:11253] Goedecker-Teter-Hutter (GTH) pseudopotentials   Tiziano Müller
    • [CP2K-user] [CP2K:11253] Goedecker-Teter-Hutter (GTH) pseudopotentials   Ahad Ali Khan
• [CP2K-user] DF2 van der Waals (vdW) and XC functionals   Ronald Cohen
  • [CP2K-user] [CP2K:11256] DF2 van der Waals (vdW) and XC functionals   Patrick Gono
    • [CP2K-user] [CP2K:11256] DF2 van der Waals (vdW) and XC functionals   Ronald Cohen
      • [CP2K-user] [CP2K:11257] DF2 van der Waals (vdW) and XC functionals   Patrick Gono
• [CP2K-user] About the GPW scheme in CP2K   ningz... at gmail.com
• [CP2K-user] Compatibility problem of manybody potentials with two-bodies (LJ, Williams) in FIST   p clabaut
  • [CP2K-user] Compatibility problem of manybody potentials with two-bodies (LJ, Williams) in FIST   Marcella Iannuzzi
    • [CP2K-user] Compatibility problem of manybody potentials with two-bodies (LJ, Williams) in FIST   p clabaut
• [CP2K-user] Abnormal temperature increase during AIMD (PBE+6-311++g**)   yghua... at gmail.com
  • [CP2K-user] [CP2K:11266] Abnormal temperature increase during AIMD (PBE+6-311++g**)   Thomas Kühne
    • [CP2K-user] [CP2K:11266] Abnormal temperature increase during AIMD (PBE+6-311++g**)   yghua... at gmail.com
• [CP2K-user] Dipole Correction Error   Andres Ricardo Leon Garzon
• [CP2K-user] About the Peintinger basis set   Thomas Kühne
  • [CP2K-user] [CP2K:11271] Re: About the Peintinger basis set   Tiziano Müller
    • [CP2K-user] [CP2K:11271] Re: About the Peintinger basis set   yghua... at gmail.com
• [CP2K-user] SCF convergence criterion options   Matthew Okenyi
  • [CP2K-user] SCF convergence criterion options   M. Brehm
    • [CP2K-user] [CP2K:11276] Re: SCF convergence criterion options   Thomas Kühne
      • [CP2K-user] [CP2K:11276] Re: SCF convergence criterion options   Matthew Okenyi
    • [CP2K-user] SCF convergence criterion options   Matthew Okenyi
      • [CP2K-user] [CP2K:11279] Re: SCF convergence criterion options   Krack Matthias (PSI)
• [CP2K-user] cubecruncher used for electron density differences-problem   Nicholas Dimakis
  • [CP2K-user] cubecruncher used for electron density differences-problem   Marcella Iannuzzi
  • [CP2K-user] [CP2K:11281] cubecruncher used for electron density differences-problem   Fatemeh Khalili
    • [CP2K-user] [CP2K:11281] cubecruncher used for electron density differences-problem   Nicholas Dimakis
• [CP2K-user] About energy change for the AIMD equlibration process   Shuai Jiang
  • [CP2K-user] [CP2K:11285] About energy change for the AIMD equlibration process   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:11285] About energy change for the AIMD equlibration process   Shuai Jiang
      • [CP2K-user] [CP2K:11293] About energy change for the AIMD equlibration process   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:11293] About energy change for the AIMD equlibration process   Shuai Jiang
• [CP2K-user] NEB - number of replicas   Nuri Yazdani
  • [CP2K-user] NEB - number of replicas   tobiaskoc... at gmail.com
    • [CP2K-user] NEB - number of replicas   Matt W
      • [CP2K-user] NEB - number of replicas   Peter Benedek
  • [CP2K-user] NEB - number of replicas   Marcella Iannuzzi
• [CP2K-user] Convergence problems with DFT+U in NPT ensemble   Ivan Scivetti
  • [CP2K-user] [CP2K:11289] Convergence problems with DFT+U in NPT ensemble   Krack Matthias (PSI)
  • [CP2K-user] Convergence problems with DFT+U in NPT ensemble   Ivan Scivetti
• [CP2K-user] crystal symmetry   Xiaoming Wang
  • [CP2K-user] [CP2K:11294] crystal symmetry   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:11294] crystal symmetry   Xiaoming Wang
• [CP2K-user] reproducing electrostatic energy of NAMD using CP2K FIST (AMBER force field)   SharonJXY
• [CP2K-user] CP2K Installation with Intel17 (cholesky decompose failed)   Raghav
  • [CP2K-user] [CP2K:11296] CP2K Installation with Intel17 (cholesky decompose failed)   Tiziano Müller
  • [CP2K-user] CP2K Installation with Intel17 (cholesky decompose failed)   e khodayar
  • [CP2K-user] CP2K Installation with Intel17 (cholesky decompose failed)   e khodayar
  • [CP2K-user] Dear cp2k Developers , I want the compiler version 5.1 cp2k for ubuntu 14.02   e khodayar
  • [CP2K-user] CP2K Installation with Intel17 (cholesky decompose failed)   e khodayar
  • [CP2K-user] CP2K Installation with Intel17 (cholesky decompose failed)   e khodayar
  • [CP2K-user] Dear cp2k Developers, I want compiler version 5.1 cp2k on ubuntu 14.02   e khodayar
• [CP2K-user] How to obtain the unit cell of hexagonally repeating MOF   Reshma Jose
• [CP2K-user] energy fluctuation in GEO-OPT   M. Memol
  • [CP2K-user] energy fluctuation in GEO-OPT   Marcella Iannuzzi
    • [CP2K-user] [CP2K:11308] Re: energy fluctuation in GEO-OPT   Mozhdeh Mohammadpour
      • [CP2K-user] [CP2K:11308] Re: energy fluctuation in GEO-OPT   Marcella Iannuzzi
      • [CP2K-user] [CP2K:11312] Re: energy fluctuation in GEO-OPT   Mozhdeh Mohammadpour
• [CP2K-user] The charged box in CP2K   ningz... at gmail.com
  • [CP2K-user] The charged box in CP2K   Marcella Iannuzzi
    • [CP2K-user] The charged box in CP2K   ningz... at gmail.com
• [CP2K-user] Graphite /water calculations   Ola Satlokis
  • [CP2K-user] Graphite /water calculations   Marcella Iannuzzi
• [CP2K-user] CP2K 6.1 compile with libxc 4.2.3   ar26... at gmail.com
  • [CP2K-user] CP2K 6.1 compile with libxc 4.2.3   ar26... at gmail.com
• [CP2K-user] EXTERNAL_PRESSURE   Ivan Scivetti
• [CP2K-user] LRIGPW basis set   Phillip Seeber
  • [CP2K-user] [CP2K:11319] LRIGPW basis set   Dorothea Golze
    • [CP2K-user] [CP2K:11319] LRIGPW basis set   Phillip Seeber
      • [CP2K-user] [CP2K:11336] LRIGPW basis set   Dorothea Golze
• [CP2K-user] Bond Lengths and Angles   Steven Jacobsen
• [CP2K-user] polarizable embedding QM/MM in CP2K?   Xiuyun
  • [CP2K-user] [CP2K:11322] polarizable embedding QM/MM in CP2K?   hut... at chem.uzh.ch
• [CP2K-user] Weird "convergence" of L-BFGS CELL_OPT   Daniele Ongari
  • [CP2K-user] [CP2K:11324] Weird "convergence" of L-BFGS CELL_OPT   Krack Matthias (PSI)
  • [CP2K-user] [CP2K:11324] Weird "convergence" of L-BFGS CELL_OPT   Thomas Kühne
  • [CP2K-user] [CP2K:11324] Weird "convergence" of L-BFGS CELL_OPT   hut... at chem.uzh.ch
  • [CP2K-user] Weird "convergence" of L-BFGS CELL_OPT   Daniele Ongari
• [CP2K-user] output real Force experienced by one atom, with Max-Force set to be zero ( keep constant velocity)   yghua... at gmail.com
• [CP2K-user] intel bug with CP2K 5.1 version?   e khodayar
• [CP2K-user] Dear cp2k Developers,   e khodayar
• [CP2K-user] help with density matrix of dbcsr_type_no_symmetry and hfx_energy calculation   pavan.... at gmail.com
• [CP2K-user] Compiling with OpenCL   Heiner Atze
• [CP2K-user] cp2k Mulliken charges   Raghav
  • [CP2K-user] [CP2K:11340] cp2k Mulliken charges   Krack Matthias (PSI)
• [CP2K-user] CDFT   Andres Ortega
• [CP2K-user] XAS Output   kushal ramakrishna
• [CP2K-user] [CP2K:11091] Generate the GTH pseudopotential by ATOM   ningz... at gmail.com
  • [CP2K-user] [CP2K:11345] Generate the GTH pseudopotential by ATOM   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11345] Generate the GTH pseudopotential by ATOM   luju... at gmail.com
• [CP2K-user] CP2K compatibility with RHEL 7   Somil Gupta
• [CP2K-user] [CP2K:11178] general normconserving UPF in CP2K   Michiel van Setten
• [CP2K-user] CPASSERT error during CI-NEB calculation   lar... at lbl.gov
• [CP2K-user] MOM method restart   Xiaoming Wang

Last message date: Thu Feb 28 22:54:45 UTC 2019
Archived on: Thu Mar 3 11:47:42 UTC 2022

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