October 2019 Archives by thread

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Starting: Tue Oct 1 09:37:22 UTC 2019
Ending: Thu Oct 31 19:32:12 UTC 2019
Messages: 158

• [CP2K-user] [CP2K:12294] Error with "Cholesky decompose failed"   Patrick Gono
  • [CP2K-user] [CP2K:12294] Error with "Cholesky decompose failed"   Jiapeng Liu
    • [CP2K-user] [CP2K:12296] Error with "Cholesky decompose failed"   Patrick Gono
• [CP2K-user] Error with "Cholesky decompose failed"   Travis
  • [CP2K-user] Error with "Cholesky decompose failed"   Jiapeng Liu
  • [CP2K-user] Error with "Cholesky decompose failed"   Jiapeng Liu
    • [CP2K-user] Error with "Cholesky decompose failed"   Travis
• [CP2K-user] Changing direction after killing job   mh H
• [CP2K-user] AIMD energy profile   Akshay Malik
  • [CP2K-user] AIMD energy profile   Travis
• [CP2K-user] [CP2K:12283] Running Cp2k in parallel using thread in a PC   Chn
  • [CP2K-user] [CP2K:12283] Running Cp2k in parallel using thread in a PC   Chn
• [CP2K-user] Thermostat in cp2k   Akshay Malik
• [CP2K-user] How to view .xyz file in VMD   vasanth kumar
  • [CP2K-user] How to view .xyz file in VMD   Travis
    • [CP2K-user] [CP2K:12308] How to view .xyz file in VMD   vasanth kumar
      • [CP2K-user] [CP2K:12308] How to view .xyz file in VMD   Nikhil Maroli
      • [CP2K-user] [CP2K:12308] How to view .xyz file in VMD   Travis
      • [CP2K-user] [CP2K:12311] How to view .xyz file in VMD   vasanth kumar
• [CP2K-user] General advice on how to set the EPS_SCF value?   Torstein Fjermestad
• [CP2K-user] Metadynamics questions, complex continuously moving around low energy position   Yang Liu
  • [CP2K-user] Metadynamics questions, complex continuously moving around low energy position   Marcella Iannuzzi
    • [CP2K-user] Metadynamics questions, complex continuously moving around low energy position   Yang Liu
    • [CP2K-user] Metadynamics questions, complex continuously moving around low energy position   Yang Liu
• [CP2K-user] [CP2K:12286] Reproducing results cross-platform   Timo van Opstal
• [CP2K-user] Wannier function calculation   SS
  • [CP2K-user] [CP2K:12316] Wannier function calculation   Patrick Gono
    • [CP2K-user] [CP2K:12316] Wannier function calculation   SS
• [CP2K-user] Molecules moving out of simulation cell in AIMD simulation   Harender Singh
  • [CP2K-user] Molecules moving out of simulation cell in AIMD simulation   Travis
    • [CP2K-user] Molecules moving out of simulation cell in AIMD simulation   farzaneh sarrami
      • [CP2K-user] Molecules moving out of simulation cell in AIMD simulation   Travis
      • [CP2K-user] [CP2K:12324] Re: Molecules moving out of simulation cell in AIMD simulation   farzaneh sarrami
      • [CP2K-user] [CP2K:12324] Re: Molecules moving out of simulation cell in AIMD simulation   Travis
• [CP2K-user] TDDFT Davidson interaction restart   Andres Ortega
• [CP2K-user] hybrid regtest with segmentation fault   Jiapeng Liu
• [CP2K-user] Looking advice for setting up CP2K calculations of zeolites   Carlos Bornes
• [CP2K-user] The Memory Usage is Increasing   Ke Zhou
  • [CP2K-user] [CP2K:12327] The Memory Usage is Increasing   Nikhil Maroli
    • [CP2K-user] [CP2K:12327] The Memory Usage is Increasing   Ke Zhou
    • [CP2K-user] [CP2K:12327] The Memory Usage is Increasing   Ke Zhou
      • [CP2K-user] [CP2K:12330] The Memory Usage is Increasing   Nikhil Maroli
      • [CP2K-user] [CP2K:12331] The Memory Usage is Increasing   Ke Zhou
      • [CP2K-user] [CP2K:12331] The Memory Usage is Increasing   Phillip Seeber
• [CP2K-user] [CP2K:11446] LIST method in SMEAR section   Victoria Morad
  • [CP2K-user] [CP2K:11446] LIST method in SMEAR section   Xiaoming Wang
• [CP2K-user] want to print distance between 2 atoms, during MTD run   Yang Liu
• [CP2K-user] cutoff-convergence   Akshay Malik
  • [CP2K-user] [CP2K:12336] cutoff-convergence   Patrick Gono
  • [CP2K-user] cutoff-convergence   Travis
• [CP2K-user] Help needed: How to create an anti-proton in quickstep cp2k?   Bin Gu
• [CP2K-user] MD with CAM-B3LYP functional   ALEKOS SEGALINA
• [CP2K-user] massive slowdown in SCF timings during MD   Sean Fischer
  • [CP2K-user] massive slowdown in SCF timings during MD   Matt W
    • [CP2K-user] massive slowdown in SCF timings during MD   Sean Fischer
      • [CP2K-user] massive slowdown in SCF timings during MD   Sean Fischer
• [CP2K-user] SCF does not converge for 1st step   Jiapeng Liu
  • [CP2K-user] SCF does not converge for 1st step   Jiapeng Liu
    • [CP2K-user] SCF does not converge for 1st step   Travis
      • [CP2K-user] SCF does not converge for 1st step   Jiapeng Liu
      • [CP2K-user] SCF does not converge for 1st step   Travis
      • [CP2K-user] SCF does not converge for 1st step   Jiapeng Liu
      • [CP2K-user] SCF does not converge for 1st step   Jiapeng Liu
      • [CP2K-user] SCF does not converge for 1st step   Matt W
• [CP2K-user] system's center of mass drifting during BOMD NVT simulation   mh H
• [CP2K-user] atomes go far away from box in NVT simulation   mh H
  • [CP2K-user] atomes go far away from box in NVT simulation   mh H
    • [CP2K-user] atomes go far away from box in NVT simulation   Matt W
      • [CP2K-user] [CP2K:12357] Re: atomes go far away from box in NVT simulation   mh H
• [CP2K-user] QM/MM: Cyclohexaphenylene on Cu(111)   Jiapeng Liu
  • [CP2K-user] QM/MM: Cyclohexaphenylene on Cu(111)   Jiapeng Liu
• [CP2K-user] R_CUTOFF set in D3 correction   jt Yang
  • [CP2K-user] [CP2K:12360] R_CUTOFF set in D3 correction   hut... at chem.uzh.ch
• [CP2K-user] How to define the functional form of Coulomb interactions in CP2K   Tianhua Wang
• [CP2K-user] M06-2X DFT functional   Tianhua Wang
  • [CP2K-user] M06-2X DFT functional   Frederick Stein
    • [CP2K-user] M06-2X DFT functional   Tianhua Wang
• [CP2K-user] The specified OLD file <./GTH_POTENTIAL> cannot be opened. It does * * | not exist.   vasanth kumar
  • [CP2K-user] The specified OLD file <./GTH_POTENTIAL> cannot be opened. It does * * | not exist.   vasanth kumar
• [CP2K-user] want to make the complex maintain its structure during metadynamics run   Yang Liu
• [CP2K-user] CP2K + Plumed2   Luca
  • [CP2K-user] CP2K + Plumed2   Luca
• [CP2K-user] Ehrenfest MD together with UKS and HFX (using ADMM) does not work   Dan_M
• [CP2K-user] SCF Convergence Failure   Pavlo Kostetskyy
  • [CP2K-user] [CP2K:12372] SCF Convergence Failure   Thomas Kühne
    • [CP2K-user] [CP2K:12372] SCF Convergence Failure   Pavlo Kostetskyy
      • [CP2K-user] [CP2K:12372] SCF Convergence Failure   Xin Wu
• [CP2K-user] Cubecruncher Make error   SS
  • [CP2K-user] Cubecruncher Make error   Travis
• [CP2K-user] How to save wfn restart file   Dawid das
  • [CP2K-user] How to save wfn restart file   Dawid das
• [CP2K-user] How to include vdW-revPBE function   Nimali Rathnayake
  • [CP2K-user] [CP2K:12381] How to include vdW-revPBE function   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12382] How to include vdW-revPBE function   Nimali Rathnayake
• [CP2K-user] How to plot RDFs for NPT simulation in VMD?   Ant
• [CP2K-user] resp calculation for find charge of MD input   shabnam borji
  • [CP2K-user] [CP2K:12385] resp calculation for find charge of MD input   Josip Lovrić
    • [CP2K-user] [CP2K:12385] resp calculation for find charge of MD input   shabnam borji
      • [CP2K-user] [CP2K:12386] resp calculation for find charge of MD input   Josip Lovrić
  • [CP2K-user] [CP2K:12385] resp calculation for find charge of MD input   Dorothea Golze
    • [CP2K-user] [CP2K:12388] resp calculation for find charge of MD input   shabnam borji
      • [CP2K-user] [CP2K:12388] resp calculation for find charge of MD input   shabnam borji
• [CP2K-user] CONVERGENCE FAILURE   ALEKOS SEGALINA
  • [CP2K-user] CONVERGENCE FAILURE   Frederick Stein
  • [CP2K-user] [CP2K:12392] CONVERGENCE FAILURE   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:10318] Hints for a better convergence with transition metals   Nam Tran
• [CP2K-user] B3LYP calculation for Cd and Se atoms   Mohammad Shakiba
• [CP2K-user] Zeolite structure and cutoff not converging   Carlos Bornes
  • [CP2K-user] Zeolite structure and cutoff not converging   Travis
• [CP2K-user] How to plot RDFs for NPT simulations?   Ant
  • [CP2K-user] [CP2K:12400] How to plot RDFs for NPT simulations?   Josip Lovrić
    • [CP2K-user] [CP2K:12400] How to plot RDFs for NPT simulations?   Ant Stone
      • [CP2K-user] [CP2K:12401] How to plot RDFs for NPT simulations?   Josip Lovrić
  • [CP2K-user] How to plot RDFs for NPT simulations?   Ant
    • [CP2K-user] [CP2K:12404] Re: How to plot RDFs for NPT simulations?   Josip Lovrić
  • [CP2K-user] How to plot RDFs for NPT simulations?   Ant
    • [CP2K-user] How to plot RDFs for NPT simulations?   Travis
      • [CP2K-user] [CP2K:12408] Re: How to plot RDFs for NPT simulations?   Ant Stone
      • [CP2K-user] [CP2K:12408] Re: How to plot RDFs for NPT simulations?   Travis
      • [CP2K-user] [CP2K:12425] Re: How to plot RDFs for NPT simulations?   Ant Stone
      • [CP2K-user] [CP2K:12425] Re: How to plot RDFs for NPT simulations?   Ant Stone
  • [CP2K-user] How to plot RDFs for NPT simulations?   Ant
    • [CP2K-user] How to plot RDFs for NPT simulations?   Travis
  • [CP2K-user] How to plot RDFs for NPT simulations?   Ant
  • [CP2K-user] How to plot RDFs for NPT simulations?   Ke Zhou
• [CP2K-user] Restart Mixed Constrained DFT (CDFT) Calculation   Brian Day
• [CP2K-user] Unexpected output got   vasanth kumar
  • [CP2K-user] [CP2K:12412] Unexpected output got   Krack Matthias (PSI)
  • [CP2K-user] Unexpected output got   Travis
    • [CP2K-user] [CP2K:12416] Re: Unexpected output got   vasanth kumar
• [CP2K-user] Unable to reproduce results of geometry optimisation (PM3) calculations   Salomé Llabrés
  • [CP2K-user] Unable to reproduce results of geometry optimisation (PM3) calculations   Xin Wu
• [CP2K-user] Seeking for recommendations of running AIMD with transition metal surface   Nam Tran
  • [CP2K-user] Seeking for recommendations of running AIMD with transition metal surface   Marcella Iannuzzi
    • [CP2K-user] Seeking for recommendations of running AIMD with transition metal surface   Nam Tran
• [CP2K-user] Liquid simulation crashes after few steps, tips for overcoming possible bad starting geometry welcome   Fabian Årén
• [CP2K-user] unwrapped ions during CELL_OPT   Pierre-André Cazade
  • [CP2K-user] unwrapped ions during CELL_OPT   Travis
    • [CP2K-user] [CP2K:12421] Re: unwrapped ions during CELL_OPT   Pierre Cazade
• [CP2K-user] Stop Jobs Because Increasing Memory Usage   Ke Zhou
  • [CP2K-user] Stop Jobs Because Increasing Memory Usage   Nam Tran
    • [CP2K-user] [CP2K:12430] Re: Stop Jobs Because Increasing Memory Usage   Ke Zhou
• [CP2K-user] SCF run not converged-wB97X-V   Stanislav Šimko
• [CP2K-user] Problem when calculate slab model, the memory usage is increased and finally it stops   Ke Zhou
• [CP2K-user] 10,000 atoms simulation   Hans Pabst
  • [CP2K-user] [CP2K:12435] Re: 10,000 atoms simulation   Pierre Cazade
• [CP2K-user] Divergence of Broyden mixing method without OT   Mohammad Shakiba
  • [CP2K-user] [CP2K:12437] Divergence of Broyden mixing method without OT   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12437] Divergence of Broyden mixing method without OT   Mohammad Shakiba
      • [CP2K-user] [CP2K:12439] Divergence of Broyden mixing method without OT   hut... at chem.uzh.ch
      • [CP2K-user] [CP2K:12439] Divergence of Broyden mixing method without OT   Mohammad Shakiba
      • [CP2K-user] [CP2K:12439] Divergence of Broyden mixing method without OT   Mohammad Shakiba
• [CP2K-user] Mixed Hamiltonian Simulation   farzaneh sarrami
• [CP2K-user] How to apply homogeneous finite electric field via the modern theory of polarizability   Ke Zhou
  • [CP2K-user] [CP2K:12443] How to apply homogeneous finite electric field via the modern theory of polarizability   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12443] How to apply homogeneous finite electric field via the modern theory of polarizability   Ke Zhou
      • [CP2K-user] [CP2K:12445] How to apply homogeneous finite electric field via the modern theory of polarizability   hut... at chem.uzh.ch
• [CP2K-user] Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL   Nick Dunn

Last message date: Thu Oct 31 19:32:12 UTC 2019
Archived on: Thu Mar 3 11:47:44 UTC 2022

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