January 2024 Archives by thread

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Starting: Mon Jan 1 18:15:17 UTC 2024
Ending: Wed Jan 31 20:11:18 UTC 2024
Messages: 192

• [CP2K-user] [CP2K:19687] Repeated display of CP2K information causes problems in subsequent calculations   Huan BI
• [CP2K-user] [CP2K:19688] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties   Johannes Stöckelmaier
  • [CP2K-user] [CP2K:19700] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties   Jürg Hutter
    • [CP2K-user] [CP2K:19736] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties   Johannes Stöckelmaier
      • [CP2K-user] [CP2K:19749] Segmentation fault: Linear scaling SCF (LS_SCF) and linear response properties   Jürg Hutter
• [CP2K-user] [CP2K:19688] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Eric Patterson
  • [CP2K-user] [CP2K:19690] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Leili Rassouli
    • [CP2K-user] [CP2K:19691] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Leili Rassouli
      • [CP2K-user] [CP2K:19692] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Leili Rassouli
  • [CP2K-user] [CP2K:19690] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Leili Rassouli
    • [CP2K-user] [CP2K:19690] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Eric Patterson
      • [CP2K-user] [CP2K:19695] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Leili Rassouli
      • [CP2K-user] [CP2K:19834] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?   Mikhail Povarnitsyn
• [CP2K-user] [CP2K:19692] Excited stated forces   Leili Rassouli
• [CP2K-user] [CP2K:19692] Excited state forces   Leili Rassouli
• [CP2K-user] [CP2K:19693] help: Full_kinetic not available for semi-empirical methods   Alexandria Setiono
  • [CP2K-user] [CP2K:19699] help: Full_kinetic not available for semi-empirical methods   Jürg Hutter
    • [CP2K-user] [CP2K:19770] help: Full_kinetic not available for semi-empirical methods   Alexandria Setiono
      • [CP2K-user] [CP2K:19789] help: Full_kinetic not available for semi-empirical methods   Jürg Hutter
• [CP2K-user] [CP2K:19694] Vibrational analysis of excited state   Leili Rassouli
• [CP2K-user] [CP2K:19696] Changing cutoff in NVE MD run gives various errors   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:19698] Re: Changing cutoff in NVE MD run gives various errors   Léon Luntadila Lufungula
    • [CP2K-user] [CP2K:19717] Re: Changing cutoff in NVE MD run gives various errors   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19697] EFIELD_CUBE in QM/MM with xTB   Alexandre Pinto
• [CP2K-user] [CP2K:19699] Quantum espresso-like calculation using SIRIUS - output file problem   Virginia Carnevali
  • [CP2K-user] [CP2K:19702] Re: Quantum espresso-like calculation using SIRIUS - output file problem   Anton Kozhevnikov
    • [CP2K-user] [CP2K:19703] Re: Quantum espresso-like calculation using SIRIUS - output file problem   Virginia Carnevali
      • [CP2K-user] [CP2K:19706] Re: Quantum espresso-like calculation using SIRIUS - output file problem   Anton Kozhevnikov
      • [CP2K-user] [CP2K:19706] Quantum espresso-like calculation using SIRIUS - output file problem   Virginia Carnevali
      • [CP2K-user] [CP2K:19708] Quantum espresso-like calculation using SIRIUS - output file problem   Virginia Carnevali
      • [CP2K-user] [CP2K:19709] Quantum espresso-like calculation using SIRIUS - output file problem   Anton Kozhevnikov
      • [CP2K-user] [CP2K:19710] Quantum espresso-like calculation using SIRIUS - output file problem   Virginia Carnevali
• [CP2K-user] [CP2K:19704] Vibrational Analysis   alberto santonocito
• [CP2K-user] [CP2K:19705] How to use cp2k to calculate elastic modulus parameters   xiao peng
  • [CP2K-user] [CP2K:19711] Re: How to use cp2k to calculate elastic modulus parameters   cpash... at gmail.com
    • [CP2K-user] [CP2K:19722] Re: How to use cp2k to calculate elastic modulus parameters   xiao peng
• [CP2K-user] [CP2K:19712] Temperature during NVE run   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:19713] Re: Temperature during NVE run   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:19714] Re: Temperature during NVE run   Matt Watkins
    • [CP2K-user] [CP2K:19715] Re: Temperature during NVE run   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19715] SCCS alpha, beta, and gamma values for ionic liquid   Krack Matthias
• [CP2K-user] [CP2K:19718] unable to analyse the metadynamics output file of the cp2k   'Deewan Singh Teja' via cp2k
  • [CP2K-user] [CP2K:19725] Re: unable to analyse the metadynamics output file of the cp2k   Marcella Iannuzzi
• [CP2K-user] [CP2K:19719] CP2K version 2024.1 released   Ole Schütt
• [CP2K-user] [CP2K:19720] NPT metadynamics?   'Karl Irikura' via cp2k
  • [CP2K-user] [CP2K:19724] Re: NPT metadynamics?   Marcella Iannuzzi
    • [CP2K-user] [CP2K:19769] Re: NPT metadynamics?   André Borrfors
• [CP2K-user] [CP2K:19721] Content of *.voronoi file   Hana
  • [CP2K-user] [CP2K:19740] Content of *.voronoi file   Fangyong Yan
    • [CP2K-user] [CP2K:19741] Content of *.voronoi file   Fangyong Yan
      • [CP2K-user] [CP2K:19742] Content of *.voronoi file   Fangyong Yan
      • [CP2K-user] [CP2K:19744] Content of *.voronoi file   Fangyong Yan
• [CP2K-user] [CP2K:19723] stress tensor for implicit Poisson solver   jiaming li
• [CP2K-user] [CP2K:19726] Correct TIP3P parameters   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:19726] Correct TIP3P parameters   Alin Marin Elena
  • [CP2K-user] [CP2K:19727] Correct TIP3P parameters   Krack Matthias
    • [CP2K-user] [CP2K:19729] Correct TIP3P parameters   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19730] Correct TIP3P parameters   Krack Matthias
      • [CP2K-user] [CP2K:19734] Correct TIP3P parameters   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19743] Correct TIP3P parameters   Krack Matthias
      • [CP2K-user] [CP2K:19756] Correct TIP3P parameters   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19771] Correct TIP3P parameters   Krack Matthias
      • [CP2K-user] [CP2K:19775] Correct TIP3P parameters   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19730] Printing stress tensor from an existing trajectory   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:19731] Printing stress tensor from an existing trajectory   Krack Matthias
    • [CP2K-user] [CP2K:19735] Printing stress tensor from an existing trajectory   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19768] Printing stress tensor from an existing trajectory   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19770] Printing stress tensor from an existing trajectory   Krack Matthias
      • [CP2K-user] [CP2K:19774] Printing stress tensor from an existing trajectory   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19775] Printing stress tensor from an existing trajectory   Krack Matthias
      • [CP2K-user] [CP2K:19777] Printing stress tensor from an existing trajectory   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19733] Ground state convergance issues   Ava Rajh
  • [CP2K-user] [CP2K:19736] Ground state convergance issues   Augustin Bussy
    • [CP2K-user] [CP2K:19737] Ground state convergance issues   Ava Rajh
• [CP2K-user] [CP2K:19739] Print Hamiltonian matrix in xTB calculations   mshakiba.k... at gmail.com
  • [CP2K-user] [CP2K:19750] Print Hamiltonian matrix in xTB calculations   Jürg Hutter
    • [CP2K-user] [CP2K:19754] Print Hamiltonian matrix in xTB calculations   mshakiba.k... at gmail.com
      • [CP2K-user] [CP2K:19785] Print Hamiltonian matrix in xTB calculations   Jürg Hutter
      • [CP2K-user] [CP2K:19793] Print Hamiltonian matrix in xTB calculations   mshakiba.k... at gmail.com
• [CP2K-user] [CP2K:19740] Charge localized optimization   jalamar than
  • [CP2K-user] [CP2K:19766] Re: Charge localized optimization   Marcella Iannuzzi
• [CP2K-user] [CP2K:19746] one input and three computers   Mary
• [CP2K-user] [CP2K:19747] Re: Electric Field for Molecular Dynamic Calculation   Evelyn Navarro
  • [CP2K-user] [CP2K:19747] Re: Electric Field for Molecular Dynamic Calculation   Evelyn Navarro
    • [CP2K-user] [CP2K:19753] Re: Electric Field for Molecular Dynamic Calculation   André Borrfors
• [CP2K-user] [CP2K:19748] relation between V_RESP_CUBE and RESP charge?   'Libern Tang' via cp2k
  • [CP2K-user] [CP2K:19751] relation between V_RESP_CUBE and RESP charge?   Jürg Hutter
• [CP2K-user] [CP2K:19749] PBC Calculation   K.AK
  • [CP2K-user] [CP2K:19767] Re: PBC Calculation   Muhammad Saleh
    • [CP2K-user] [CP2K:19780] Re: PBC Calculation   K.AK
    • [CP2K-user] [CP2K:19780] Re: PBC Calculation   K.AK
• [CP2K-user] [CP2K:19755] QM/MM with missing FF parameters   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:19757] Re: QM/MM with missing FF parameters   Léon Luntadila Lufungula
    • [CP2K-user] [CP2K:19757] Re: QM/MM with missing FF parameters   Jürg Hutter
      • [CP2K-user] [CP2K:19759] Re: QM/MM with missing FF parameters   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19759] Re: QM/MM with missing FF parameters   Jürg Hutter
      • [CP2K-user] [CP2K:19761] Re: QM/MM with missing FF parameters   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19762] Ru slab optimization   Lakshmi Anil
  • [CP2K-user] [CP2K:19763] Ru slab optimization   Lucas Lodeiro
    • [CP2K-user] [CP2K:19764] Ru slab optimization   Lakshmi Anil
• [CP2K-user] [CP2K:19763] The minimum workstation requirement   Aswathi J
• [CP2K-user] [CP2K:19773] Spin contamination of excited states in open-shell system   'Jun Ye' via cp2k
  • [CP2K-user] [CP2K:19816] Spin contamination of excited states in open-shell system   Jürg Hutter
• [CP2K-user] [CP2K:19778] Band structure for DFT + U   Ashley Dickson
  • [CP2K-user] [CP2K:19778] Band structure for DFT + U   Krack Matthias
• [CP2K-user] [CP2K:19781] MOF PBC caluculation   K.AK
• [CP2K-user] [CP2K:19782] Open position as a CP2K developer   Frederick Stein
• [CP2K-user] [CP2K:19783] TMC and parallel run of the energy input file   W. L.
• [CP2K-user] [CP2K:19784] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:19784] Cons. Qty for different ensembles + Pressure fluctuation   Krack Matthias
    • [CP2K-user] [CP2K:19787] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19788] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19790] Cons. Qty for different ensembles + Pressure fluctuation   Krack Matthias
      • [CP2K-user] [CP2K:19792] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19793] Cons. Qty for different ensembles + Pressure fluctuation   Krack Matthias
      • [CP2K-user] [CP2K:19795] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19795] Cons. Qty for different ensembles + Pressure fluctuation   Krack Matthias
      • [CP2K-user] [CP2K:19801] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19801] Cons. Qty for different ensembles + Pressure fluctuation   Krack Matthias
      • [CP2K-user] [CP2K:19803] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19838] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19840] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19843] Cons. Qty for different ensembles + Pressure fluctuation   Krack Matthias
      • [CP2K-user] [CP2K:19845] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19853] Cons. Qty for different ensembles + Pressure fluctuation   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19842] Cons. Qty for different ensembles + Pressure fluctuation   Krack Matthias
      • [CP2K-user] [CP2K:19788] Cons. Qty for different ensembles + Pressure fluctuation   Jürg Hutter
• [CP2K-user] [CP2K:19797] G vector not found   'Logan Ritter' via cp2k
  • [CP2K-user] [CP2K:19804] Re: G vector not found   'Logan Ritter' via cp2k
    • [CP2K-user] [CP2K:19815] Re: G vector not found   Jürg Hutter
• [CP2K-user] [CP2K:19798] حبوب اجهاض في السعوديه 00971553429899   Jeremy Shurtleff
  • [CP2K-user] [CP2K:19799] Re: حبوب اجهاض في السعوديه 00971553429899   Jeremy Shurtleff
• [CP2K-user] [CP2K:19800] Re: UAE - اعلان | - حبوب الإجهاض في الصيدليات؟ سايتوتك في الامارات حبوب الاجهاض للبيع في الامارات 00971553429899   John S. Hein
• [CP2K-user] [CP2K:19805] Re: QATAR - 00971553429899 سايتوتك 200 الأصلي   John S. Hein
• [CP2K-user] [CP2K:19806] Re: UAE - 00971553429899 حبوب تنزل الجنين من الصيدلية   John S. Hein
• [CP2K-user] [CP2K:19802] Boundary thermostat   Ashley Dickson
  • [CP2K-user] [CP2K:19804] Boundary thermostat   Krack Matthias
    • [CP2K-user] [CP2K:19806] Boundary thermostat   Ashley Dickson
• [CP2K-user] [CP2K:19803] Correct band gap for semiconductor slab (with vacuum)   Dobromir A Kalchevski
  • [CP2K-user] [CP2K:19803] Correct band gap for semiconductor slab (with vacuum)   Martin Konôpka
    • [CP2K-user] [CP2K:19807] Correct band gap for semiconductor slab (with vacuum)   Dobromir A Kalchevski
• [CP2K-user] [CP2K:19808] revPBE0 stuck on the force calculation   yl z
  • [CP2K-user] [CP2K:19814] revPBE0 stuck on the force calculation   Jürg Hutter
    • [CP2K-user] [CP2K:19822] revPBE0 stuck on the force calculation   yl z
    • [CP2K-user] [CP2K:19831] revPBE0 stuck on the force calculation   yl z
• [CP2K-user] [CP2K:19809] gpu support for FIST module in cp2k   jiaming li
  • [CP2K-user] [CP2K:19809] gpu support for FIST module in cp2k   Krack Matthias
• [CP2K-user] [CP2K:19811] Relevant Issues Regarding Temperature Control in Second-Generation CPMD   rongz ma
  • [CP2K-user] [CP2K:19813] Re: Relevant Issues Regarding Temperature Control in Second-Generation CPMD   Marcella Iannuzzi
• [CP2K-user] [CP2K:19812] Abstract CV   Saurabh Negi
  • [CP2K-user] [CP2K:19814] Re: Abstract CV   Marcella Iannuzzi
• [CP2K-user] [CP2K:19818] Periodit TD-DFT calculation failing : CPASSERT Failed   Maxime Hodée
  • [CP2K-user] [CP2K:19818] Periodit TD-DFT calculation failing : CPASSERT Failed   Jürg Hutter
    • [CP2K-user] [CP2K:19820] Periodit TD-DFT calculation failing : CPASSERT Failed   Maxime Hodée
• [CP2K-user] [CP2K:19821] Cutoff radius with HSE06 functional   Laura Fuchs
• [CP2K-user] [CP2K:19823] Problems in `GEO_OPT` of FeS (Mackinawite) Slab   Ardalan Hayatifar
  • [CP2K-user] [CP2K:19824] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab   Станислав Бачурин
    • [CP2K-user] [CP2K:19825] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab   Ardalan Hayatifar
      • [CP2K-user] [CP2K:19826] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab   Станислав Бачурин
      • [CP2K-user] [CP2K:19827] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab   Ardalan Hayatifar
      • [CP2K-user] [CP2K:19828] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab   Станислав Бачурин
      • [CP2K-user] [CP2K:19830] Re: Problems in `GEO_OPT` of FeS (Mackinawite) Slab   Ardalan Hayatifar
• [CP2K-user] [CP2K:19829] parameters section in libxc   KENNETH MEI
  • [CP2K-user] [CP2K:19833] Re: parameters section in libxc   Frederick Stein
• [CP2K-user] [CP2K:19831] DFT+U warnings   Gupta Dhananjay
  • [CP2K-user] [CP2K:19835] DFT+U warnings   Krack Matthias
  • [CP2K-user] [CP2K:19847] DFT+U warnings   Jürg Hutter
• [CP2K-user] [CP2K:19835] Mostafa Abedi e-mail + help with neural network potential   Marco Gallo
  • [CP2K-user] [CP2K:19855] Re: Mostafa Abedi e-mail + help with neural network potential   Muhammad Saleh
• [CP2K-user] [CP2K:19837] Generate CUBE files after AIMD run is complete?   Pulkit Joshi
  • [CP2K-user] [CP2K:19839] Re: Generate CUBE files after AIMD run is complete?   André Borrfors
• [CP2K-user] [CP2K:19841] The treatment of atom mass in the mixing force_evals calculation   Xu Wang
  • [CP2K-user] [CP2K:19846] Re: The treatment of atom mass in the mixing force_evals calculation   Marcella Iannuzzi
• [CP2K-user] [CP2K:19842] Free energy surface   Saurabh Negi
  • [CP2K-user] [CP2K:19850] Fwd: Free energy surface   Saurabh Negi
• [CP2K-user] [CP2K:19846] Free-Energy and UMBRELLA_INTEGRATION in CP2k   Bero Gol
• [CP2K-user] [CP2K:19849] Re: AIMD; Massive thermostats with constraints are impossible!   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19850] dftd3   Станислав Бачурин
  • [CP2K-user] [CP2K:19861] dftd3   Jürg Hutter
    • [CP2K-user] [CP2K:19863] dftd3   Станислав Бачурин
      • [CP2K-user] [CP2K:19863] dftd3   Jürg Hutter
• [CP2K-user] [CP2K:19852] cp2k input for semiemperical   Saurabh Negi
• [CP2K-user] [CP2K:19854] General question on the SPLINE parameters in MD simulations   Siyu Bu
  • [CP2K-user] [CP2K:19860] General question on the SPLINE parameters in MD simulations   Jürg Hutter
• [CP2K-user] [CP2K:19856] About the Dirichlet boundary   Lakshmi Anil
  • [CP2K-user] [CP2K:19859] Re: About the Dirichlet boundary   Marcella Iannuzzi
    • [CP2K-user] [CP2K:19864] Re: About the Dirichlet boundary   Lakshmi Anil
      • [CP2K-user] [CP2K:19866] Re: About the Dirichlet boundary   Marcella Iannuzzi
      • [CP2K-user] [CP2K:19866] Re: About the Dirichlet boundary   Lakshmi Anil
• [CP2K-user] [CP2K:19857] Bond break off after optimization   Quadri Olakunle Adewuyi
• [CP2K-user] [CP2K:19858] Metal-oxide surfaces with polymer monomer units considering PBC   Victor Nazarychev
• [CP2K-user] [CP2K:19860] PROJECT-RESTART.kp error during cell optimization   Maxime Hodée

Last message date: Wed Jan 31 20:11:18 UTC 2024
Archived on: Wed Jan 31 20:11:31 UTC 2024

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