April 2020 Archives by thread

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Starting: Wed Apr 1 07:24:47 UTC 2020
Ending: Thu Apr 30 20:59:23 UTC 2020
Messages: 173

• [CP2K-user] SIRIUS compile error   ru li
• [CP2K-user] Exact format of topology (psf) files   Sarah Allec
• [CP2K-user] NEB calculation for reactions in solutions   Laura Hao
• [CP2K-user] Does cp2k support non-adiabatic vectors calculation?   Jason Eu
  • [CP2K-user] [CP2K:13050] Does cp2k support non-adiabatic vectors calculation?   hut... at chem.uzh.ch
• [CP2K-user] Schrödinger & Kohn: A Stack Exchange for the modeling of molecules and materials   Rashid Rafeek V Valappil
• [CP2K-user] Finding Proper Basis sets and Psuedopotentials   Ali Sufali
• [CP2K-user] Custom electric field file format?   Anne B
  • [CP2K-user] Custom electric field file format?   Matt W
• [CP2K-user] COF cell optimize exploded   Linfeng Gan
  • [CP2K-user] [CP2K:13056] COF cell optimize exploded   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:13056] COF cell optimize exploded   Linfeng Gan
• [CP2K-user] ELPA compile error when install cp2k 7.1   zhijian fu
  • [CP2K-user] ELPA compile error when install cp2k 7.1   Linfeng Gan
    • [CP2K-user] ELPA compile error when install cp2k 7.1   zhijian fu
      • [CP2K-user] ELPA compile error when install cp2k 7.1   Linfeng Gan
      • [CP2K-user] ELPA compile error when install cp2k 7.1   zhijian fu
  • [CP2K-user] ELPA compile error when install cp2k 7.1   Linfeng Gan
    • [CP2K-user] ELPA compile error when install cp2k 7.1   zhijian fu
      • [CP2K-user] [CP2K:13093] Re: ELPA compile error when install cp2k 7.1   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:13093] Re: ELPA compile error when install cp2k 7.1   zhijian fu
      • [CP2K-user] [CP2K:13093] Re: ELPA compile error when install cp2k 7.1   Travis
• [CP2K-user] How to testify the production species are radicals or not, during the MD simulation.   Du
  • [CP2K-user] How to testify the production species are radicals or not, during the MD simulation.   Du
    • [CP2K-user] How to testify the production species are radicals or not, during the MD simulation.   Vladimir Rybkin
      • [CP2K-user] How to testify the production species are radicals or not, during the MD simulation.   Du
      • [CP2K-user] How to testify the production species are radicals or not, during the MD simulation.   Vladimir Rybkin
      • [CP2K-user] How to testify the production species are radicals or not, during the MD simulation.   Du
• [CP2K-user] Job setup: how to run multiple single point calculations efficiently?   Sam Niblett
  • [CP2K-user] [CP2K:13065] Job setup: how to run multiple single point calculations efficiently?   Ali Sufali
  • [CP2K-user] [CP2K:13065] Job setup: how to run multiple single point calculations efficiently?   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:13065] Job setup: how to run multiple single point calculations efficiently?   Sam Niblett
• [CP2K-user] Error in print &molecular_dipoles under &LOCALIZE in cp2k   Hongxia Hao
  • [CP2K-user] Error in print &molecular_dipoles under &LOCALIZE in cp2k   Matt W
• [CP2K-user] Different values of "Total energy"  and " ENERGY| Total FORCE_EVAL" for a QS-DFT cal with no smearing.   Unmesh Mondal
  • [CP2K-user] [CP2K:13072] Re: Different values of "Total energy"  and " ENERGY| Total FORCE_EVAL" for a QS-DFT cal with no smearing.   hut... at chem.uzh.ch
  • [CP2K-user] Different values of "Total energy"  and " ENERGY| Total FORCE_EVAL" for a QS-DFT cal with no smearing.   Unmesh Mondal
• [CP2K-user] NPT simulation of 64 water molecules   ANNA VARGHESE
  • [CP2K-user] [CP2K:13074] NPT simulation of 64 water molecules   Thomas Kühne
    • [CP2K-user] [CP2K:13074] NPT simulation of 64 water molecules   Anna Varghese
      • [CP2K-user] [CP2K:13074] NPT simulation of 64 water molecules   Travis
• [CP2K-user] large temperature fluctuation in NVT AIMD   Mostafa Abedi
  • [CP2K-user] [CP2K:13078] large temperature fluctuation in NVT AIMD   Thomas Kühne
    • [CP2K-user] [CP2K:13078] large temperature fluctuation in NVT AIMD   Mostafa Abedi
      • [CP2K-user] [CP2K:13081] large temperature fluctuation in NVT AIMD   Thomas Kühne
      • [CP2K-user] [CP2K:13081] large temperature fluctuation in NVT AIMD   Abedi, Mostafa
      • [CP2K-user] [CP2K:13081] large temperature fluctuation in NVT AIMD   Mostafa Abedi
      • [CP2K-user] [CP2K:13090] large temperature fluctuation in NVT AIMD   Thomas Kühne
• [CP2K-user] Annihilating spin contamination in CP2K   Stephen Vicchio
• [CP2K-user] My MD simulation in CP2K stops after the first step. Could someone help me to solve this problem?   Nitish
  • [CP2K-user] My MD simulation in CP2K stops after the first step. Could someone help me to solve this problem?   jia
• [CP2K-user] Forces in BOMD calculations   Dmitrii Nikolaev
  • [CP2K-user] [CP2K:13088] Forces in BOMD calculations   Thomas Kühne
  • [CP2K-user] [CP2K:13088] Forces in BOMD calculations   Lucas Lodeiro
    • [CP2K-user] [CP2K:13088] Forces in BOMD calculations   Dmitrii Nikolaev
      • [CP2K-user] [CP2K:13098] Forces in BOMD calculations   Lucas Lodeiro
      • [CP2K-user] [CP2K:13088] Forces in BOMD calculations   Vladimir Rybkin
• [CP2K-user] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   egbertchang
  • [CP2K-user] [CP2K:13094] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:13094] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   egbertchang
      • [CP2K-user] [CP2K:13094] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   Alfio Lazzaro
      • [CP2K-user] [CP2K:13094] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   egbertchang
      • [CP2K-user] [CP2K:13094] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   Alfio Lazzaro
      • [CP2K-user] [CP2K:13094] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   egbertchang
      • [CP2K-user] [CP2K:13094] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   Alfio Lazzaro
      • [CP2K-user] [CP2K:13094] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   egbertchang
      • [CP2K-user] [CP2K:13094] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   Alfio Lazzaro
      • [CP2K-user] [CP2K:13094] installing cp2k-7.1 with gpu shows this file requires compiler and library support for the ISO C++ 2011 standard.   egbertchang
• [CP2K-user] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Vyacheslav Bryantsev
  • [CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Vyacheslav Bryantsev
      • [CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Vyacheslav Bryantsev
      • [CP2K-user] [CP2K:13118] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Thomas Kühne
      • [CP2K-user] [CP2K:13118] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Vyacheslav Bryantsev
      • [CP2K-user] [CP2K:13120] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Thomas Kühne
      • [CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Marcella Iannuzzi
      • [CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Matt W
      • [CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?   Vyacheslav Bryantsev
• [CP2K-user] Imaginary frequencies upon vibrational analysis - Anyway to get overcome this issue?   Anantha Venkatraman
• [CP2K-user] CPASSERT failed   shixun sun
• [CP2K-user] psmp runtime error with hybrid run combinations (mpi + openmp)   Shivarama Rao
  • [CP2K-user] psmp runtime error with hybrid run combinations (mpi + openmp)   Alfio Lazzaro
    • [CP2K-user] psmp runtime error with hybrid run combinations (mpi + openmp)   Shivarama Rao
      • [CP2K-user] psmp runtime error with hybrid run combinations (mpi + openmp)   Alfio Lazzaro
      • [CP2K-user] psmp runtime error with hybrid run combinations (mpi + openmp)   Shivarama Rao
      • [CP2K-user] psmp runtime error with hybrid run combinations (mpi + openmp)   Alfio Lazzaro
• [CP2K-user] How to calculate the MD simulation containing the radical.   Du
  • [CP2K-user] How to calculate the MD simulation containing the radical.   Vladimir Rybkin
    • [CP2K-user] How to calculate the MD simulation containing the radical.   Du
      • [CP2K-user] How to calculate the MD simulation containing the radical.   Vladimir Rybkin
      • [CP2K-user] How to calculate the MD simulation containing the radical.   Du
• [CP2K-user] Geometry Optimization not converging.   shixun sun
• [CP2K-user] Range separated functionals   Andres Ortega
• [CP2K-user] Transition form PBE0 to PBE with CUTOFF_RADIUS 6.0: How to choose the vdW POTENTIAL R_CUTOFF?   Vyacheslav Bryantsev
• [CP2K-user] How to understand/tune parameters for GAPW calculations   Natalie Holzwarth
  • [CP2K-user] [CP2K:13128] How to understand/tune parameters for GAPW calculations   Krack Matthias (PSI)
  • [CP2K-user] [CP2K:13128] How to understand/tune parameters for GAPW calculations   hut... at chem.uzh.ch
• [CP2K-user] Problem when install CP2K with PLUMED   Ke Zhou
• [CP2K-user] CP2K not effectively using GPUs   Fabian Ducry
• [CP2K-user] *** GEOMETRY wrong or EMAX_SPLINE too small! ***   shixun sun
  • [CP2K-user] [CP2K:13137] *** GEOMETRY wrong or EMAX_SPLINE too small! ***   Thomas Kühne
    • [CP2K-user] [CP2K:13137] *** GEOMETRY wrong or EMAX_SPLINE too small! ***   Fabian Ducry
• [CP2K-user] Cholesky failed: the matrix is not positive definite or ill-conditioned.   shixun sun
• [CP2K-user] spin of unpaired electrons   pavan kumar behara
  • [CP2K-user] [CP2K:13141] spin of unpaired electrons   Lucas Lodeiro
    • [CP2K-user] [CP2K:13141] spin of unpaired electrons   pavan kumar behara
• [CP2K-user] [CP2K:13015] Tree monte carlo (TMC) algorithm   pankaj singh pokhriya
• [CP2K-user] CELL Optimization - Energy not decreasing   Jan Elsner
  • [CP2K-user] [CP2K:13145] CELL Optimization - Energy not decreasing   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:13145] CELL Optimization - Energy not decreasing   Jan Elsner
      • [CP2K-user] [CP2K:13145] CELL Optimization - Energy not decreasing   Jan Elsner
      • [CP2K-user] [CP2K:13207] CELL Optimization - Energy not decreasing   Thomas Kühne
      • [CP2K-user] [CP2K:13207] CELL Optimization - Energy not decreasing   Jan Elsner
      • [CP2K-user] [CP2K:13207] CELL Optimization - Energy not decreasing   hut... at chem.uzh.ch
      • [CP2K-user] [CP2K:13207] CELL Optimization - Energy not decreasing   Jan Elsner
      • [CP2K-user] [CP2K:13211] CELL Optimization - Energy not decreasing   Krack Matthias (PSI)
• [CP2K-user] [CP2K:7782] Re: R_CUTOFF vdWaals pair potential   Austin clark
  • [CP2K-user] [CP2K:13147] Re: R_CUTOFF vdWaals pair potential   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:13147] Re: R_CUTOFF vdWaals pair potential   Austin clark
      • [CP2K-user] [CP2K:13186] Re: R_CUTOFF vdWaals pair potential   hut... at chem.uzh.ch
• [CP2K-user] Diffusion Coefficient   Raghvender
  • [CP2K-user] [CP2K:13148] Diffusion Coefficient   Thomas Kühne
  • [CP2K-user] Diffusion Coefficient   Nicholas Winner
• [CP2K-user] Metallic system SCF convergence   Виктор Овсянников
  • [CP2K-user] Metallic system SCF convergence   Fabian Ducry
    • [CP2K-user] [CP2K:13152] Re: Metallic system SCF convergence   Виктор Овсянников
• [CP2K-user] Potential wall of He-Mo is about 100 times larger than He-S. Is it acceptable?   toto Qian
• [CP2K-user] Kpoint symmetry true with spglib   Lorenzo Donà
  • [CP2K-user] [CP2K:13155] Kpoint symmetry true with spglib   hut... at chem.uzh.ch
• [CP2K-user] LnPP0 and LnPP1 GTH pseudopotentials and Basis sets for lanthanides   Vyacheslav Bryantsev
• [CP2K-user] calculating electrostatic potential along z axis   Elham M.Goliaei
  • [CP2K-user] calculating electrostatic potential along z axis   Fabian Ducry
    • [CP2K-user] [CP2K:13175] Re: calculating electrostatic potential along z axis   Elham M.Goliaei
      • [CP2K-user] [CP2K:13175] Re: calculating electrostatic potential along z axis   Fabian Ducry
      • [CP2K-user] [CP2K:13192] Re: calculating electrostatic potential along z axis   Elham M.Goliaei
• [CP2K-user] fixing the bond distance between two atoms (non bonded)   RUPESH TIWARI
  • [CP2K-user] [CP2K:13161] fixing the bond distance between two atoms (non bonded)   Sun Peng
    • [CP2K-user] [CP2K:13165] fixing the bond distance between two atoms (non bonded)   Patrick Gono
      • [CP2K-user] [CP2K:13165] fixing the bond distance between two atoms (non bonded)   Matt W
      • [CP2K-user] [CP2K:13169] fixing the bond distance between two atoms (non bonded)   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:13169] fixing the bond distance between two atoms (non bonded)   RUPESH TIWARI
• [CP2K-user] external electric field on slab system   RUPESH TIWARI
  • [CP2K-user] external electric field on slab system   RUPESH TIWARI
    • [CP2K-user] external electric field on slab system   Matt W
      • [CP2K-user] [CP2K:13168] Re: external electric field on slab system   RUPESH TIWARI
• [CP2K-user] Applying electric field   RUPESH TIWARI
  • [CP2K-user] Applying electric field   RUPESH TIWARI
• [CP2K-user] AD_LANGEVIN thermostat for QM/MM with fixed_atoms   Mayank Dodia
• [CP2K-user] bulk cell opt questions   Jing Liu
  • [CP2K-user] bulk cell opt questions   Fabian Ducry
    • [CP2K-user] bulk cell opt questions   Jing Liu
  • [CP2K-user] [CP2K:13176] bulk cell opt questions   Thomas Kühne
    • [CP2K-user] [CP2K:13176] bulk cell opt questions   Jing Liu
• [CP2K-user] can I get orbital symmetry from cp2k?   Jason Eu
  • [CP2K-user] can I get orbital symmetry from cp2k?   Matt W
• [CP2K-user] Error While Doing Band Structure Exercise 2017   Rakesh Pandey
  • [CP2K-user] Error While Doing Band Structure Exercise 2017   Fabian Ducry
    • [CP2K-user] [CP2K:13183] Re: Error While Doing Band Structure Exercise 2017   Rakesh Pandey
      • [CP2K-user] [CP2K:13183] Re: Error While Doing Band Structure Exercise 2017   Fabian Ducry
      • [CP2K-user] [CP2K:13193] Re: Error While Doing Band Structure Exercise 2017   Rakesh Pandey
      • [CP2K-user] [CP2K:13193] Re: Error While Doing Band Structure Exercise 2017   Rakesh Pandey
• [CP2K-user] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Dev Rana
  • [CP2K-user] [CP2K:13187] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Thomas Kühne
    • [CP2K-user] [CP2K:13187] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Dev Rana
      • [CP2K-user] [CP2K:13190] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Thomas Kühne
      • [CP2K-user] [CP2K:13190] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?   Dev Rana
• [CP2K-user] How to generate a new all-electron basis set   Natalie Holzwarth
• [CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions   Andres Ortega
• [CP2K-user] Fermi energy   Feng Xu
  • [CP2K-user] [CP2K:13204] Fermi energy   Canglang Yao
  • [CP2K-user] Fermi energy   Feng Xu
• [CP2K-user] Error in Steered Molecular Dynamics   David Figueroa
• [CP2K-user] Two general questions about cell optimization in cp2k   Torstein Fjermestad

Last message date: Thu Apr 30 20:59:23 UTC 2020
Archived on: Thu Mar 3 11:47:45 UTC 2022

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