March 2016 Archives by thread

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Starting: Tue Mar 1 03:51:17 UTC 2016
Ending: Thu Mar 31 11:48:18 UTC 2016
Messages: 188

• Can I use cp2k to calculate elastic constant?   smzhe... at imr.ac.cn
• Magnetic moment calculations for solids   arobendo mondal
• help   celio angel
  • [CP2K:7469] help   S Ling
  • help   celio angel
    • help   Conrad
      • help   celio angel
    • help   celio angel
      • help   Conrad
    • help   celio angel
      • help   Conrad
• Error compiling CP2K 2.6 with GFortran 4.8.4   DEC014
• Magnetic susceptibility, effective magnetic moment and Curie Weiss constant for solids   arobendo mondal
• Calculating forces in reftraj runs   Ondrej Marsalek
  • Calculating forces in reftraj runs   Matt W
    • [CP2K:7474] Re: Calculating forces in reftraj runs   Ondrej Marsalek
• How can I get the temperature converged in MD calculation (NVT) for system having H atoms?   Jingyun Ye
• Cell Optimization: failed to compare the lattice parameter with XRD data, how to change the setting in input?   Jingyun Ye
• Why does the energy increase with the CUTOFF and REL_CUTOFF increases?   Jingyun Ye
• error compiling cp2k-3.0 and libxc 2.2.x   lar... at lbl.gov
  • error compiling cp2k-3.0 and libxc 2.2.x   Andreas Glöss
    • [CP2K:7470] Re: error compiling cp2k-3.0 and libxc 2.2.x   Luis Ruiz Pestana
• RT-DFTB   Luca
• compiling cp2k-3.0 on blugene/q   jorge alarcon
  • [CP2K:7466] compiling cp2k-3.0 on blugene/q   Iain Bethune
• Convergence problem in MD NVT calculation DFT. Tutorials do not work. Help please.   Glaucio
• supercell   celio angel
• Buffer overflow in cp2k_shell.popt   Eric Hermes
  • Buffer overflow in cp2k_shell.popt   Eric Hermes
  • [CP2K:7471] Buffer overflow in cp2k_shell.popt   S Ling
    • [CP2K:7471] Buffer overflow in cp2k_shell.popt   Eric Hermes
      • [CP2K:7485] Buffer overflow in cp2k_shell.popt   Dominik 'Rathann' Mierzejewski
      • [CP2K:7485] Buffer overflow in cp2k_shell.popt   Eric Hermes
      • [CP2K:7489] Buffer overflow in cp2k_shell.popt   Dominik 'Rathann' Mierzejewski
      • [CP2K:7489] Buffer overflow in cp2k_shell.popt   Eric Hermes
      • [CP2K:7489] Buffer overflow in cp2k_shell.popt   Eric Hermes
      • [CP2K:7489] Buffer overflow in cp2k_shell.popt   Eric Hermes
• problems for simulating high temperature and high density helium   jian... at gmail.com
• SCF run NOT converged   Cindy Putri Arinta
  • SCF run NOT converged   Rizwan Nabi
    • SCF run NOT converged   Cindy Putri Arinta
      • SCF run NOT converged   Rizwan Nabi
      • SCF run NOT converged   Cindy Putri Arinta
      • SCF run NOT converged   Rizwan Nabi
      • SCF run NOT converged   Cindy Putri Arinta
      • SCF run NOT converged   Rizwan Nabi
      • [CP2K:7485] Re: SCF run NOT converged   Cindy Putri Arinta
• The specified OLD file   Roger Robinson
  • The specified OLD file   Rieska Amilia
• My calculation didn't converge. Help. Tanks   josué Maya
  • My calculation didn't converge. Help. Tanks   Sergey Chulkov
  • My calculation didn't converge. Help. Tanks   josué Maya
    • My calculation didn't converge. Help. Tanks   Sergey Chulkov
  • My calculation didn't converge. Help. Tanks   huan... at mail.huji.ac.il
• [CP2K:4698] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Ronald Cohen
  • [CP2K:7497] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Iain Bethune
    • [CP2K:7500] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Ronald Cohen
      • [CP2K:7503] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Iain Bethune
      • [CP2K:7504] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Cohen, Ronald
      • [CP2K:7507] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Iain Bethune
    • [CP2K:7500] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Cohen, Ronald
      • [CP2K:7505] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0   Iain Bethune
• WARNING in cp_dbcsr_add_block_node :: You should not add existing blocks according to old API.   arobendo mondal
• Number form in SUBSYS   eft rsd
  • Number form in SUBSYS   Conrad
    • Number form in SUBSYS   eft rsd
      • Number form in SUBSYS   Conrad
      • Number form in SUBSYS   eft rsd
      • Number form in SUBSYS   Conrad
• how to input k-point   Rieska Amilia
  • how to input k-point   Rieska Amilia
  • how to input k-point   Conrad
    • how to input k-point   Rieska Amilia
      • how to input k-point   Conrad
      • [CP2K:7527] Re: how to input k-point   Iain Bethune
      • [CP2K:7527] Re: how to input k-point   Conrad
      • [CP2K:7527] Re: how to input k-point   Rieska Amilia
      • [CP2K:7537] Re: how to input k-point   Iain Bethune
      • [CP2K:7537] Re: how to input k-point   Rieska Amilia
      • [CP2K:7537] Re: how to input k-point   Conrad
      • [CP2K:7537] Re: how to input k-point   Rieska Amilia
      • [CP2K:7537] Re: how to input k-point   Conrad
      • [CP2K:7560] Re: how to input k-point   Michael Banck
      • how to input k-point   Rieska Amilia
• how to simulation a heating process by MD?   dennis... at gmail.com
• PERIODIC XYZ   ashish dabral
• Bad condition number R_COND = 3.357E-17   smzhe... at imr.ac.cn
  • Bad condition number R_COND = 3.357E-17   Conrad
  • Bad condition number R_COND = 3.357E-17   Sergey Chulkov
    • Bad condition number R_COND = 3.357E-17   smzhe... at imr.ac.cn
      • Bad condition number R_COND = 3.357E-17   Sergey Chulkov
• timestep in MD simulation   tao liu
• cp2k - ab initio simulations - reproduction of the denisty for condensed phases   Anna Wójcik
  • cp2k - ab initio simulations - reproduction of the denisty for condensed phases   Anna Wójcik
  • [CP2K:7532] cp2k - ab initio simulations - reproduction of the denisty for condensed phases   hut... at chem.uzh.ch
• CP2K problems, SCC_DFTB, Full Periodic System, Slab optimizations   Egon Campos
  • [CP2K:7541] CP2K problems, SCC_DFTB, Full Periodic System, Slab optimizations   hut... at chem.uzh.ch
• EXTERNAL_DENSITY   Stanislav Avdoshenko
  • EXTERNAL_DENSITY   Sergey Chulkov
    • EXTERNAL_DENSITY   stas
• Waiting time is too long   Shawn Yang
  • Waiting time is too long   Conrad
    • Waiting time is too long   Shawn Yang
      • Waiting time is too long   Matt W
      • Waiting time is too long   Shawn Yang
• Problem about running cp2k tutorial "How to calculate infrared and Raman spectra from MD"   abdullah azam
• Restraining molecular motion   Björn Baumeier
• how to keep the atom's trajectory within the box   王胜杰
  • how to keep the atom's trajectory within the box   huan... at mail.huji.ac.il
    • how to keep the atom's trajectory within the box   王胜杰
      • [CP2K:7606] Re: how to keep the atom's trajectory within the box   Huan Wang
      • [CP2K:7606] Re: how to keep the atom's trajectory within the box   王胜杰
      • [CP2K:7613] Re: how to keep the atom's trajectory within the box   Huan Wang
      • [CP2K:7613] Re: how to keep the atom's trajectory within the box   王胜杰
• Cholesky fails when run under openmp on more than 1 thread   Ronald Cohen
  • Cholesky fails when run under openmp on more than 1 thread   Ronald Cohen
    • Cholesky fails when run under openmp on more than 1 thread   Andreas Glöss
      • [CP2K:7611] Re: Cholesky fails when run under openmp on more than 1 thread   Cohen, Ronald
• WARNING : did not converge in ot_eigensolver   Rieska Amilia
  • WARNING : did not converge in ot_eigensolver   Conrad
    • [CP2K:7564] Re: WARNING : did not converge in ot_eigensolver   Rieska Amilia
      • [CP2K:7564] Re: WARNING : did not converge in ot_eigensolver   Conrad
• What is the meaning of the data in XRD out file?   smzhe... at imr.ac.cn
• Parallel CP2K installation using MKL   권대운
  • Parallel CP2K installation using MKL   Andreas Glöss
    • Parallel CP2K installation using MKL   권대운
      • Parallel CP2K installation using MKL   Andreas Glöss
      • Parallel CP2K installation using MKL   권대운
      • Parallel CP2K installation using MKL   Andreas Glöss
      • Parallel CP2K installation using MKL   권대운
      • Parallel CP2K installation using MKL   Andreas Glöss
      • Parallel CP2K installation using MKL   권대운
      • Parallel CP2K installation using MKL   Andreas Glöss
• terrible performance across infiniband   Ronald Cohen
  • [CP2K:7567] terrible performance across infiniband   Glen MacLachlan
    • [CP2K:7568] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7568] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7570] terrible performance across infiniband   Ronald Cohen
      • [CP2K:7571] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7579] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7579] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7579] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7579] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7580] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7582] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7586] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7586] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7587] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7589] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7590] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7592] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7592] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7593] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7594] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7596] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7593] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7595] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7596] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7602] terrible performance across infiniband   Glen MacLachlan
      • [CP2K:7586] terrible performance across infiniband   Cohen, Ronald
      • [CP2K:7579] terrible performance across infiniband   Cohen, Ronald
    • [CP2K:7568] terrible performance across infiniband   Cohen, Ronald
  • terrible performance across infiniband   Andreas Glöss
    • terrible performance across infiniband   Andreas Glöss
• Can I restart a VIBRATIONAL_ANALYSIS from a break point?   Bin Gu
• LIBXSMM 1.2 released   Hans Pabst
• comparison of psmp and popt (with and without openmp)   Ronald Cohen
  • comparison of psmp and popt (with and without openmp)   Cohen, Ronald
    • comparison of psmp and popt (with and without openmp)   Cohen, Ronald
• SET DIMENSIONS CELL AND RUN TYPE OPT CELL   josué Maya
• cp2k 3.0 H2O-64 benchmark on small cluster   Cohen, Ronald
  • [CP2K:7613] cp2k 3.0 H2O-64 benchmark on small cluster   Vladimir Stegailov
• Serious convergence problem (Au and CeO2 mixed system)   Yong Li
  • Serious convergence problem (Au and CeO2 mixed system)   Marcella Iannuzzi
    • Serious convergence problem (Au and CeO2 mixed system)   Yong Li
      • Serious convergence problem (Au and CeO2 mixed system)   Matt W
• How to choose the NGRIDS in &MGRID   huan... at mail.huji.ac.il
  • [CP2K:7621] How to choose the NGRIDS in &MGRID   hut... at chem.uzh.ch
• libint2 cp2k-3   drahomirko
  • libint2 cp2k-3   Sergey Chulkov
  • libint2 cp2k-3   drahomirko
    • libint2 cp2k-3   Sergey Chulkov
      • [CP2K:7630] Re: libint2 cp2k-3   Drahomir Chovan
  • libint2 cp2k-3   drahomirko
  • libint2 cp2k-3   drahomirko
• Specifiying point group of isolated system   Natalie Austin
  • Specifiying point group of isolated system   S. Ling
    • Specifiying point group of isolated system   Natalie Austin

Last message date: Thu Mar 31 11:48:18 UTC 2016
Archived on: Thu Mar 3 11:47:37 UTC 2022

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