May 2017 Archives by thread

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Starting: Mon May 1 14:35:23 UTC 2017
Ending: Wed May 31 08:36:11 UTC 2017
Messages: 61

• restrict to initial spins (BS Section)   Chris Campbell
• Evaluate phase stability of a material.   ashish dabral
• Some errors about PIGLET   binbin lu
• AVBMC   Sen Xu
• Segmentation fault after activating LDOS feature   Heigo Ers
• Many errors with Intel 2017 compilers in test suite (popt, 3.0 and 4.1)   Stefan Becuwe
  • Many errors with Intel 2017 compilers in test suite (popt, 3.0 and 4.1)   Andreas Glöss
    • Many errors with Intel 2017 compilers in test suite (popt, 3.0 and 4.1)   Stefan Becuwe
    • Many errors with Intel 2017 compilers in test suite (popt, 3.0 and 4.1)   Stefan Becuwe
      • Many errors with Intel 2017 compilers in test suite (popt, 3.0 and 4.1)   Andreas Glöss
      • Many errors with Intel 2017 compilers in test suite (popt, 3.0 and 4.1)   Stefan Becuwe
• TZV2P basis set causes "Cholesky decompose failed", while DZVP could run   Sun Tao
  • FYI: [CP2K:8990] TZV2P basis set causes "Cholesky decompose failed", while DZVP could run   Thomas Kühne
• Issues with different Intel compilers?   Stefan Becuwe
• incorrect number of frequencies in vibrational analysis   Natalie Schieber
  • [CP2K:8997] incorrect number of frequencies in vibrational analysis   hut... at chem.uzh.ch
• How can I estimate the uncertainty on a calculated energy value?   Vladimir Rybkin
  • How can I estimate the uncertainty on a calculated energy value?   Cristiana Passiu
    • How can I estimate the uncertainty on a calculated energy value?   Filipe Teixeira
      • How can I estimate the uncertainty on a calculated energy value?   Cristiana Passiu
• overlap matrix failure   Fernan Saiz
  • [CP2K:9001] overlap matrix failure   hut... at chem.uzh.ch
    • [CP2K:9001] overlap matrix failure   Fernan Saiz
• cp2k revision 17894 compile fatal error   zhj... at gmail.com
• Problems with Maximum Overlap Model (MOM)   Ivan Infante
  • Problems with Maximum Overlap Model (MOM)   Matt W
  • Problems with Maximum Overlap Model (MOM)   Vladimir Rybkin
• Semiempirical method PM7   mdsimula... at gmail.com
  • [CP2K:9010] Semiempirical method PM7   hut... at chem.uzh.ch
• Announcement: CP2K User Tutorial 2017 - "Advanced ab-inito MD methods"   Andreas Glöss
• ALMO Analysis not printing   Heigo Ers
• BLYP functional and smoothing   Yifei Shi
  • [CP2K:9014] BLYP functional and smoothing   hut... at chem.uzh.ch
    • [CP2K:9014] BLYP functional and smoothing   Yifei Shi
• Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)   zhj... at gmail.com
  • Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)   Alfio Lazzaro
    • Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)   zhj... at gmail.com
• [CP2K:8746] Re: a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier   Fangyong Yan
  • [CP2K:8746] Re: a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier   Fangyong Yan
• Who can download the 1.8GB files from the website: https://www.cp2k.org/exercises:2015_cecam_tutorial:index   ning.zh... at gmail.com
  • [CP2K:9022] Who can download the 1.8GB files from the website: https://www.cp2k.org/exercises:2015_cecam_tutorial:index   Iain Bethune
    • [CP2K:9022] Who can download the 1.8GB files from the website: https://www.cp2k.org/exercises:2015_cecam_tutorial:index   ning.zh... at gmail.com
• Error: DIPOLE never stored   Michel
• QMMM setup for alanine in methanol   tuf6... at temple.edu
• MD RESTART WITH EXTERNAL TRAJECTORY   Kamil
  • [CP2K:9028] MD RESTART WITH EXTERNAL TRAJECTORY   hut... at chem.uzh.ch
• ERRORL2 in cp_fm_cholesky   Xiaoliu
  • ERRORL2 in cp_fm_cholesky   Matt W
• Considering charge on vacancies in cp2k   anurag vohra
  • Considering charge on vacancies in cp2k   Matt W
• Regtest   Luiz Fernando Lopes Oliveira
  • Regtest   Alfio Lazzaro
• confusion about QM/MM setup in CP2k   Sun Tao
  • confusion about QM/MM setup in CP2k   Matt W
    • confusion about QM/MM setup in CP2k   Sun Tao
      • confusion about QM/MM setup in CP2k   Matt W
• vibrational analysis problem   yakutovich
• Density of States   feihu liu
• How to plot the PDOS   feihu liu
  • How to plot the PDOS   zhj... at gmail.com
• Nanostructures and adsorption on metallic surfaces   郭胜强

Last message date: Wed May 31 08:36:11 UTC 2017
Archived on: Thu Mar 3 11:47:39 UTC 2022

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