August 2019 Archives by thread

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Starting: Thu Aug 1 14:35:13 UTC 2019
Ending: Sat Aug 31 10:07:31 UTC 2019
Messages: 149

• [CP2K-user] compilation of trunk version of CP2K on ARCHER/EPCC   S. Ling
  • [CP2K-user] compilation of trunk version of CP2K on ARCHER/EPCC   Matt W
• [CP2K-user] [CP2K:12019] PIMD with CP2K   Yun An
  • [CP2K-user] [CP2K:12022] PIMD with CP2K   Thomas Kühne
    • [CP2K-user] [CP2K:12023] PIMD with CP2K   Yun An
      • [CP2K-user] [CP2K:12085] PIMD with CP2K   Thomas Kühne
      • [CP2K-user] [CP2K:12023] PIMD with CP2K   Jinggang Lan
• [CP2K-user] Unreasonable in NEB calculations   Alejandro Ramos
• [CP2K-user] Visualizing molden format normal modes without Molden   Alejandro Ramos
  • [CP2K-user] [CP2K:12026] Visualizing molden format normal modes without Molden   Michael Banck
  • [CP2K-user] Visualizing molden format normal modes without Molden   el805mexicano
• [CP2K-user] Performance of CP2K for MPT vs IntelMPI   Christmas Mwk
  • [CP2K-user] {Spam?} [CP2K:12029] Performance of CP2K for MPT vs IntelMPI   Krack Matthias (PSI)
    • [CP2K-user] {Spam?} [CP2K:12029] Performance of CP2K for MPT vs IntelMPI   Christmas Mwk
      • [CP2K-user] {Spam?} [CP2K:12033] Performance of CP2K for MPT vs IntelMPI   Krack Matthias (PSI)
  • [CP2K-user] Performance of CP2K for MPT vs IntelMPI   Hans Pabst
• [CP2K-user] errors when calculate the electron density data with cp2k   董济超
  • [CP2K-user] [CP2K:12031] errors when calculate the electron density data with cp2k   Akshay Malik
• [CP2K-user] confusion of pdos calculated results   Fan Tian
  • [CP2K-user] confusion of pdos calculated results   兰晶岗
    • [CP2K-user] confusion of pdos calculated results   Fan Tian
      • [CP2K-user] confusion of pdos calculated results   Jinggang Lan
• [CP2K-user] TDDFPT   ALEKOS SEGALINA
  • [CP2K-user] [CP2K:12036] TDDFPT   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12036] TDDFPT   Matt W
• [CP2K-user] RPA/MP2 in CP2K   Vladimir Rybkin
  • [CP2K-user] RPA/MP2 in CP2K   katarína stančiaková
    • [CP2K-user] RPA/MP2 in CP2K   Vladimir Rybkin
• [CP2K-user] Recommend force field for Ru-C and Pt-C systems   Jinggang Lan
• [CP2K-user] Geometric constraints in CP2K   Jinggang Lan
  • [CP2K-user] Geometric constraints in CP2K   Matt W
• [CP2K-user] Energy does not converge with respect to CUTOFF   Dawid das
• [CP2K-user] installation of CP2K with support of CUDA   Nikhil Maroli
• [CP2K-user] Cell Optimization does not work in QM   Pierre-André Cazade
  • [CP2K-user] Cell Optimization does not work in QM   Dr. Dirk Buddensiek
  • [CP2K-user] [CP2K:12049] Re: Cell Optimization does not work in QM   Pierre Cazade
  • [CP2K-user] Cell Optimization does not work in QM   Dr. Dirk Buddensiek
    • [CP2K-user] [CP2K:12052] Re: Cell Optimization does not work in QM   Pierre Cazade
  • [CP2K-user] Cell Optimization does not work in QM   Dr. Dirk Buddensiek
    • [CP2K-user] Cell Optimization does not work in QM   Matt W
      • [CP2K-user] [CP2K:12058] Re: Cell Optimization does not work in QM   Pierre Cazade
      • [CP2K-user] [CP2K:12058] Re: Cell Optimization does not work in QM   Matt W
  • [CP2K-user] Cell Optimization does not work in QM   Marcella Iannuzzi
    • [CP2K-user] [CP2K:12063] Re: Cell Optimization does not work in QM   Pierre-André Cazade
• [CP2K-user] SCF run not converged-wB97X-V   farzaneh sarrami
  • [CP2K-user] [CP2K:12054] SCF run not converged-wB97X-V   Mohammad Salem
  • [CP2K-user] SCF run not converged-wB97X-V   Frederick Stein
    • [CP2K-user] SCF run not converged-wB97X-V   farzaneh sarrami
      • [CP2K-user] SCF run not converged-wB97X-V   Frederick Stein
      • [CP2K-user] SCF run not converged-wB97X-V   farzaneh sarrami
      • [CP2K-user] SCF run not converged-wB97X-V   Frederick Stein
      • [CP2K-user] SCF run not converged-wB97X-V   farzaneh sarrami
• [CP2K-user] Using the SOGGA11-X hybrid functional   Ari Paavo Seitsonen
  • [CP2K-user] Using the SOGGA11-X hybrid functional   Frederick Stein
    • [CP2K-user] [CP2K:12061] Re: Using the SOGGA11-X hybrid functional   Ari Paavo Seitsonen
      • [CP2K-user] [CP2K:12061] Re: Using the SOGGA11-X hybrid functional   Frederick Stein
• [CP2K-user] CDFT printing the Gaussian confinement cavity .   Andres Ortega
• [CP2K-user] Band structure with hybrid functionals   Fernan Saiz
  • [CP2K-user] [CP2K:12072] Band structure with hybrid functionals   hut... at chem.uzh.ch
• [CP2K-user] constant potential simulations using the IC-QM/MM model in CP2K   Vyacheslav Bryantsev
• [CP2K-user] [CP2K:12020] Error in superlu dist package while compiling Toolchain   Tiziano Müller
  • [CP2K-user] [CP2K:12020] Error in superlu dist package while compiling Toolchain   Carlos Bornes
• [CP2K-user] [CP2K:12016] Plumed2 error during CP2K build   Jerry Tanoury
  • [CP2K-user] [CP2K:12077] Plumed2 error during CP2K build   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12077] Plumed2 error during CP2K build   Jerry Tanoury
• [CP2K-user] Printing wfn in MD   Brandon Meza Gonzalez
  • [CP2K-user] [CP2K:12081] Printing wfn in MD   Patrick Gono
    • [CP2K-user] [CP2K:12081] Printing wfn in MD   Brandon Meza Gonzalez
      • [CP2K-user] [CP2K:12087] Printing wfn in MD   Patrick Gono
• [CP2K-user] problems with blas/lapack in the toolchain script   kazimieras tamoliunas
  • [CP2K-user] [CP2K:12082] problems with blas/lapack in the toolchain script   Tiziano Müller
• [CP2K-user] How to define the functional form of Coulomb interactions in CP2K   Tianhua Wang
  • [CP2K-user] How to define the functional form of Coulomb interactions in CP2K   Matt W
• [CP2K-user] Errors converging periodic structure (Max. gradient is sharply increasing..)   Stephen Vicchio
  • [CP2K-user] Errors converging periodic structure (Max. gradient is sharply increasing..)   Marcella Iannuzzi
• [CP2K-user] calculate potential energy between two types of atoms in a configuration with three types of atoms.   toto Qian
  • [CP2K-user] calculate potential energy between two types of atoms in a configuration with three types of atoms.   toto Qian
• [CP2K-user] Cell Optimization for Copper.   Hasan Al-Mahayni
  • [CP2K-user] Cell Optimization for Copper.   Travis
  • [CP2K-user] Cell Optimization for Copper.   Hasan Al-Mahayni
    • [CP2K-user] Cell Optimization for Copper.   Travis
  • [CP2K-user] Cell Optimization for Copper.   Hasan Al-Mahayni
    • [CP2K-user] Cell Optimization for Copper.   Travis
• [CP2K-user] Calculate MSDs during MD run   Renjith S Pillai
• [CP2K-user] error with gnu toolchain , gnu compilers, Thread number has changed   Ronald Cohen
  • [CP2K-user] [CP2K:12101] error with gnu toolchain , gnu compilers, Thread number has changed   Ronald Cohen
    • [CP2K-user] [CP2K:12101] error with gnu toolchain , gnu compilers, Thread number has changed   Hans Pabst
    • [CP2K-user] [CP2K:12101] error with gnu toolchain , gnu compilers, Thread number has changed   Ole Schütt
      • [CP2K-user] [CP2K:12106] error with gnu toolchain , gnu compilers, Thread number has changed   Ronald Cohen
• [CP2K-user] CP2K DFT Calculations with Basis Set/ECP from EMSL   Martin G
• [CP2K-user] Cholesky decompose failed in all-electron calculation with preconditioning   Daniele Passerone
  • [CP2K-user] Cholesky decompose failed in all-electron calculation with preconditioning   Matt W
• [CP2K-user] [CP2K:11994] Problems installing CP2K using libint-v2.5.0-cp2k-lmax-4   Ryosuke Kikuchi
  • [CP2K-user] [CP2K:12112] Problems installing CP2K using libint-v2.5.0-cp2k-lmax-4   Jerry Tanoury
• [CP2K-user] NPT EQUATIONS   Omar Abou El Kheir
• [CP2K-user] Convergence of hybrid functional calculations   Xiaoming Wang
  • [CP2K-user] Convergence of hybrid functional calculations   Travis
  • [CP2K-user] [CP2K:12115] Convergence of hybrid functional calculations   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12117] Convergence of hybrid functional calculations   Thomas Kühne
  • [CP2K-user] Convergence of hybrid functional calculations   Xiaoming Wang
    • [CP2K-user] Convergence of hybrid functional calculations   Xiaoming Wang
• [CP2K-user] Steered molecular dynamics   MD Simulation
• [CP2K-user] total energy positive   lara kabalan
• [CP2K-user] [CP2K:9796] Re: CP2K in macos highsierra   Filipe Menezes
• [CP2K-user] Initial guess from previous SCF - Best method?   MD Simulation
  • [CP2K-user] [CP2K:12123] Initial guess from previous SCF - Best method?   Thomas Kühne
• [CP2K-user] ATOMIC FORCES units?   MD Simulation
  • [CP2K-user] [CP2K:12125] ATOMIC FORCES units?   Dawid das
• [CP2K-user] request for DZVP-ALL basis set for Iron   pavan kumar behara
• [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
  • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Omar Abou El Kheir
    • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
  • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
    • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Travis
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Travis
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Travis
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
  • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
    • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Travis
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Travis
      • [CP2K-user] Thoughts on RDFs for NPT ensemble simulations?   Ant
• [CP2K-user] Problems in geometry optimization   Chn
  • [CP2K-user] Problems in geometry optimization   Daniele Passerone
    • [CP2K-user] Problems in geometry optimization   Chn
      • [CP2K-user] [CP2K:12146] Re: Problems in geometry optimization   Patrick Gono
      • [CP2K-user] [CP2K:12146] Re: Problems in geometry optimization   Chn
  • [CP2K-user] Problems in geometry optimization   Travis
    • [CP2K-user] Problems in geometry optimization   Chn
      • [CP2K-user] Problems in geometry optimization   Travis
• [CP2K-user] [CP2K:10218] Spin polarised calculation for bulk iron (16 atoms)   Daniele Ongari
• [CP2K-user] Merge Cube files   Somil Gupta
  • [CP2K-user] Merge Cube files   Matt W
    • [CP2K-user] [CP2K:12150] Re: Merge Cube files   Somil Gupta
      • [CP2K-user] [CP2K:12150] Re: Merge Cube files   Travis
      • [CP2K-user] [CP2K:12150] Re: Merge Cube files   Somil Gupta
• [CP2K-user] Difference between DZVP-MOLOPT-GTH and DZVP-MOLOPT-SR-GTH-q18?   Stephen Vicchio
  • [CP2K-user] Difference between DZVP-MOLOPT-GTH and DZVP-MOLOPT-SR-GTH-q18?   Travis
• [CP2K-user] Error in SuperLu_dist while compiling   Carlos Bornes
• [CP2K-user] KPOINT-SMEARING   simin pahlavi
  • [CP2K-user] KPOINT-SMEARING   Matt W
• [CP2K-user] QM/MM Metadynamics for reaction mechanism using cp2k   Shobhit Chaturvedi
• [CP2K-user] Basis set and functional for Cs-Pb-Br Perovskite structure   Nikhil Maroli
• [CP2K-user] Why might CP2K lead to a very different static relative permittivity value compared to another code?   Ant

Last message date: Sat Aug 31 10:07:31 UTC 2019
Archived on: Thu Mar 3 11:47:43 UTC 2022

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