July 2024 Archives by thread

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Starting: Tue Jul 2 02:02:39 UTC 2024
Ending: Wed Jul 31 18:39:10 UTC 2024
Messages: 132

• [CP2K-user] [CP2K:20393] PBE0 geometric optimization not converging   Lory Wang
  • [CP2K-user] [CP2K:20396] Re: PBE0 geometric optimization not converging   Frederick Stein
• [CP2K-user] [CP2K:20394] ELPA ERROR with cp2k container   Ivan Bosch
  • [CP2K-user] [CP2K:20396] ELPA ERROR with cp2k container   Krack Matthias
    • [CP2K-user] [CP2K:20398] ELPA ERROR with cp2k container   Ivan Bosch
      • [CP2K-user] [CP2K:20398] ELPA ERROR with cp2k container   Krack Matthias
      • [CP2K-user] [CP2K:20400] ELPA ERROR with cp2k container   Ivan Bosch
      • [CP2K-user] [CP2K:20400] ELPA ERROR with cp2k container   Krack Matthias
      • [CP2K-user] [CP2K:20407] ELPA ERROR with cp2k container   Ivan Bosch
• [CP2K-user] [CP2K:20401] Re: Help with Description header for RMSD COLVAR missing!!   Edwin Helbert Aponte Angarita
• [CP2K-user] [CP2K:20403] Missing basis sets in online database   rashe... at gmail.com
  • [CP2K-user] [CP2K:20409] Re: Missing basis sets in online database   Frederick Stein
    • [CP2K-user] [CP2K:20410] Re: Missing basis sets in online database   rashe... at gmail.com
      • [CP2K-user] [CP2K:20410] Missing basis sets in online database   Thomas Kühne
      • [CP2K-user] [CP2K:20413] Missing basis sets in online database   Frederick Stein
• [CP2K-user] [CP2K:20404] Comment Notation   Sam Varner
  • [CP2K-user] [CP2K:20405] Comment Notation   Krack Matthias
• [CP2K-user] [CP2K:20404] Polarization calculation   Sue Park
• [CP2K-user] [CP2K:20408] Re: Issues with SOC calculation using wB97XD   Raphaël Rullan
  • [CP2K-user] [CP2K:20411] Re: Issues with SOC calculation using wB97XD   Jan-Robert Vogt
    • [CP2K-user] [CP2K:20418] Re: Issues with SOC calculation using wB97XD   Raphaël Rullan
      • [CP2K-user] [CP2K:20423] Re: Issues with SOC calculation using wB97XD   Jan-Robert Vogt
• [CP2K-user] [CP2K:20414] Re: Unknown Element kind   rashe... at gmail.com
  • [CP2K-user] [CP2K:20415] Re: Unknown Element kind   Frederick Stein
• [CP2K-user] [CP2K:20415] QM charges in QM/MM ordered by atom index   Matthijs Hakkennes
• [CP2K-user] [CP2K:20416] Issue with MPI Calculation on HPC Cluster for CP2K calculation   YOUNES AKABLI
• [CP2K-user] [CP2K:20419] Compatibility of EDA with other features   Janos.Daru at googlemail.com
  • [CP2K-user] [CP2K:20428] Compatibility of EDA with other features   Jürg Hutter
• [CP2K-user] [CP2K:20420] Re: FFTW Wisdom File Error   Santiago Movilla
  • [CP2K-user] [CP2K:20421] Re: FFTW Wisdom File Error   Frederick Stein
• [CP2K-user] [CP2K:20422] Hanging job during MD   Simone Ritarossi
• [CP2K-user] [CP2K:20424] How to use vdW-DF2 functional correctly in cp2k?   Yao
• [CP2K-user] [CP2K:20423] How to use vdW-DF2 functional correctly in cp2k?   Yao
  • [CP2K-user] [CP2K:20425] How to use vdW-DF2 functional correctly in cp2k?   Krack Matthias
• [CP2K-user] [CP2K:20427] UKS + BCC Iron ( setup and convergence )   Ji Woong Yu
• [CP2K-user] [CP2K:20427] Two Postdoc positions for atomistic simulations and quantum chemistry   'Robert Schade' via cp2k
• [CP2K-user] [CP2K:20430] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.   Martin Konôpka
  • [CP2K-user] [CP2K:20430] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.   Krack Matthias
    • [CP2K-user] [CP2K:20432] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.   Martin Konôpka
      • [CP2K-user] [CP2K:20432] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.   Krack Matthias
      • [CP2K-user] [CP2K:20434] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.   Martin Konôpka
• [CP2K-user] [CP2K:20434] Problem with cp_eri_mme_interface.F in cp2k v2024.1   Jordan Hale
  • [CP2K-user] [CP2K:20441] Re: Problem with cp_eri_mme_interface.F in cp2k v2024.1   Stanislav Bachurin
    • [CP2K-user] [CP2K:20450] Re: Problem with cp_eri_mme_interface.F in cp2k v2024.1   Frederick Stein
• [CP2K-user] [CP2K:20436] unlimited stackszise leads to timeouts   Johann Pototschnig
  • [CP2K-user] [CP2K:20437] Re: unlimited stackszise leads to timeouts   Johann Pototschnig
• [CP2K-user] [CP2K:20438] cp2k compiled without plumed cmake   Ivan Bosch
• [CP2K-user] [CP2K:20439] Hanging job during MD   Simone Ritarossi
  • [CP2K-user] [CP2K:20453] Fwd: Hanging job during MD   Simone Ritarossi
• [CP2K-user] [CP2K:20440] Strange Electronic density on regular grids for Na   Stanislav Bachurin
  • [CP2K-user] [CP2K:20441] Strange Electronic density on regular grids for Na   Jürg Hutter
    • [CP2K-user] [CP2K:20443] Strange Electronic density on regular grids for Na   Stanislav Bachurin
• [CP2K-user] [CP2K:20444] Why does the energy of the lowest band not decrease monotonously when increasing size of basis sets?   Yike Huang
  • [CP2K-user] [CP2K:20445] Why does the energy of the lowest band not decrease monotonously when increasing size of basis sets?   Jürg Hutter
    • [CP2K-user] [CP2K:20447] Why does the energy of the lowest band not decrease monotonously when increasing size of basis sets?   Yike Huang
• [CP2K-user] [CP2K:20444] Output files and process based on LRTDDFT   许旭辉
• [CP2K-user] [CP2K:20447] Metadynamics 2 CVs   Leonardo Serafim
  • [CP2K-user] [CP2K:20449] Re: Metadynamics 2 CVs   Marcella Iannuzzi
    • [CP2K-user] [CP2K:20451] Re: Metadynamics 2 CVs   Leonardo Serafim
      • [CP2K-user] [CP2K:20452] Re: Metadynamics 2 CVs   Marcella Iannuzzi
• [CP2K-user] [CP2K:20452] adbf-QM/MM simulation script   AMAR GHOSH
• [CP2K-user] [CP2K:20455] Hanging job during MD   Simone Ritarossi
• [CP2K-user] [CP2K:20455] GFN1-XTB for QM/MM   Emma Stevens
• [CP2K-user] [CP2K:20457] AIMD on Na surface   sreehari B R
  • [CP2K-user] [CP2K:20484] Re: AIMD on Na surface   Michela Benazzi
• [CP2K-user] [CP2K:20457] Cholesky decompose failed: the matrix is not positive definite or ill-conditioned   Tian-Ning Chen
  • [CP2K-user] [CP2K:20459] Re: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned   Frederick Stein
    • [CP2K-user] [CP2K:20461] Re: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned   Tian-Ning Chen
• [CP2K-user] [CP2K:20460] Re: Applying electric field   Arup Sarkar
• [CP2K-user] [CP2K:20461] Can we add the Herzberg-Teller Effect to the CP2K calculation?   Zac Smith
• [CP2K-user] [CP2K:20463] XC_FUNCTIONAL SCAN   Vibhav Yadav
  • [CP2K-user] [CP2K:20464] Re: XC_FUNCTIONAL SCAN   Marcella Iannuzzi
    • [CP2K-user] [CP2K:20464] Re: XC_FUNCTIONAL SCAN   Jürg Hutter
      • [CP2K-user] [CP2K:20466] Re: XC_FUNCTIONAL SCAN   Vibhav Yadav
      • [CP2K-user] [CP2K:20467] Re: XC_FUNCTIONAL SCAN   Frederick Stein
      • [CP2K-user] [CP2K:20469] Re: XC_FUNCTIONAL SCAN   Vibhav Yadav
      • [CP2K-user] [CP2K:20470] Re: XC_FUNCTIONAL SCAN   Marcella Iannuzzi
      • [CP2K-user] [CP2K:20511] Re: XC_FUNCTIONAL SCAN   Vibhav Yadav
      • [CP2K-user] [CP2K:20513] Re: XC_FUNCTIONAL SCAN   Jürg Hutter
• [CP2K-user] [CP2K:20468] Slow SCF convergence   Tian-Ning Chen
• [CP2K-user] [CP2K:20471] install cp2k (+cuda) with spack   jiyuan wei
  • [CP2K-user] [CP2K:20481] Re: install cp2k (+cuda) with spack   Johann Pototschnig
• [CP2K-user] [CP2K:20471] CP2K Restart   Niccolò Di Eugenio
  • [CP2K-user] [CP2K:20472] CP2K Restart   Krack Matthias
    • [CP2K-user] [CP2K:20474] CP2K Restart   Niccolò Di Eugenio
      • [CP2K-user] [CP2K:20474] CP2K Restart   Krack Matthias
      • [CP2K-user] [CP2K:20476] CP2K Restart   Niccolò Di Eugenio
      • [CP2K-user] [CP2K:20476] CP2K Restart   Krack Matthias
      • [CP2K-user] [CP2K:20478] CP2K Restart   Niccolò Di Eugenio
      • [CP2K-user] [CP2K:20478] CP2K Restart   Krack Matthias
      • [CP2K-user] [CP2K:20482] CP2K Restart   Niccolò Di Eugenio
• [CP2K-user] [CP2K:20480] REFTRAJ EVAL NONE to generate the cube files   Muhammad Saleh
  • [CP2K-user] [CP2K:20485] Re: REFTRAJ EVAL NONE to generate the cube files   Marcella Iannuzzi
• [CP2K-user] [CP2K:20483] Extremely High Temperature and Pressure Increase using NPT   Michela Benazzi
  • [CP2K-user] [CP2K:20501] Re: Extremely High Temperature and Pressure Increase using NPT   Michela Benazzi
    • [CP2K-user] [CP2K:20502] Re: Extremely High Temperature and Pressure Increase using NPT   Frederick Stein
      • [CP2K-user] [CP2K:20504] Re: Extremely High Temperature and Pressure Increase using NPT   Michela Benazzi
      • [CP2K-user] [CP2K:20505] Re: Extremely High Temperature and Pressure Increase using NPT   Frederick Stein
• [CP2K-user] [CP2K:20486] Is this possible in CP2K?   Lenard Carroll
• [CP2K-user] [CP2K:20487] Re: wB97X-D functional with libxc-3.0.0   ışılay öztürk
• [CP2K-user] [CP2K:20488] Issues Compiling CP2K on HPC   Lenard Carroll
  • [CP2K-user] [CP2K:20490] Re: Issues Compiling CP2K on HPC   Johann Pototschnig
    • [CP2K-user] [CP2K:20491] Re: Issues Compiling CP2K on HPC   Frederick Stein
• [CP2K-user] [CP2K:20489] RPA and MP2 electron density not printing as expected   Niamh O'Neill
  • [CP2K-user] [CP2K:20493] Re: RPA and MP2 electron density not printing as expected   Frederick Stein
    • [CP2K-user] [CP2K:20495] Re: RPA and MP2 electron density not printing as expected   Frederick Stein
• [CP2K-user] [CP2K:20492] Issue running AIMD of a charged system (singlet multiplicity)   samuele... at hotmail.it
  • [CP2K-user] [CP2K:20493] Issue running AIMD of a charged system (singlet multiplicity)   Krack Matthias
• [CP2K-user] [CP2K:20496] Why did CP2K run Geometry Optimization with no motion subsection?   rashe... at gmail.com
  • [CP2K-user] [CP2K:20497] Re: Why did CP2K run Geometry Optimization with no motion subsection?   Frederick Stein
    • [CP2K-user] [CP2K:20498] Re: Why did CP2K run Geometry Optimization with no motion subsection?   rashe... at gmail.com
      • [CP2K-user] [CP2K:20499] Re: Why did CP2K run Geometry Optimization with no motion subsection?   Frederick Stein
      • [CP2K-user] [CP2K:20506] Re: Why did CP2K run Geometry Optimization with no motion subsection?   rashe... at gmail.com
• [CP2K-user] [CP2K:20499] ROKS for excited states.   Mu Tong
• [CP2K-user] [CP2K:20503] Re: NEB-CI Distances rep too large   Tian-Ning Chen
• [CP2K-user] [CP2K:20507] Plotting periodic free energy surface for torsion angle from metadynamics   Olaseni Sode
• [CP2K-user] [CP2K:20507] hybrid functional + all electron basis + ADMM   Lukas C
  • [CP2K-user] [CP2K:20509] Re: hybrid functional + all electron basis + ADMM   Frederick Stein
  • [CP2K-user] [CP2K:20512] hybrid functional + all electron basis + ADMM   Jürg Hutter
• [CP2K-user] [CP2K:20510] revPBE0 CELL_OPT not converging   alberto santonocito
  • [CP2K-user] [CP2K:20512] Re: revPBE0 CELL_OPT not converging   Frederick Stein
    • [CP2K-user] [CP2K:20515] Re: revPBE0 CELL_OPT not converging   alberto santonocito
      • [CP2K-user] [CP2K:20516] Re: revPBE0 CELL_OPT not converging   jgh
• [CP2K-user] [CP2K:20516] AIMD with "constrained" coordination numbers   'T. Tugwell' via cp2k
• [CP2K-user] [CP2K:20517] COORDINATION CV with restrictions   'T. Tugwell' via cp2k
  • [CP2K-user] [CP2K:20523] Re: COORDINATION CV with restrictions   T deJ
• [CP2K-user] [CP2K:20517] Requiring guidance on learning cp2k first time   ABHISHEK WADHWA
  • [CP2K-user] [CP2K:20519] Re: Requiring guidance on learning cp2k first time   Frederick Stein
    • [CP2K-user] [CP2K:20521] Re: Requiring guidance on learning cp2k first time   ABHISHEK WADHWA
• [CP2K-user] [CP2K:20519] Caculation of CsEuBr3 , get a positive HOMO-LUMO gap   Lei Qian
  • [CP2K-user] [CP2K:20520] Caculation of CsEuBr3 , get a positive HOMO-LUMO gap   Arup Sarkar
• [CP2K-user] [CP2K:20524] Re: QMMM optimization convergence   Leili Rassouli

Last message date: Wed Jul 31 18:39:10 UTC 2024
Archived on: Wed Jul 31 18:39:14 UTC 2024

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