August 2026 Archives by thread

• Messages sorted by: [ subject ] [ author ] [ date ]
• More info on this list...

Starting: Sun Aug 2 10:27:08 UTC 2026
Ending: Mon Aug 31 13:29:43 UTC 2026
Messages: 58

• [CP2K-user] [CP2K:22361] Re: Unable to run CP2K 2026.2 on computer cluster   Frederick Stein
  • [CP2K-user] [CP2K:22377] Re: Unable to run CP2K 2026.2 on computer cluster   Edwin Helbert Aponte Angarita
• [CP2K-user] [CP2K:22362] Re: Problems with cell optimization of graphene   Frederick Stein
  • [CP2K-user] [CP2K:22397] Re: Problems with cell optimization of graphene   Riccardo Pezzetta
    • [CP2K-user] [CP2K:22398] Re: Problems with cell optimization of graphene   Frederick Stein
• [CP2K-user] [CP2K:22362] Error in BS calculation: KS energy is an abnornal value   Thomas Kühne
  • [CP2K-user] [CP2K:22363] [CP2K 8.1 CDFT] Exact nonperturbative Becke/Hirshfeld weight export without entering outer SCF   Thomas Kühne
• [CP2K-user] [CP2K:22365] Re: cp2k 2026.2 compiling error   Johann Pototschnig
• [CP2K-user] [CP2K:22365] MOLECULAR_MOMENTS localization with DFT+U and UKS - CP2K 2026.1   'Matthew Emerson' via cp2k
  • [CP2K-user] [CP2K:22368] MOLECULAR_MOMENTS localization with DFT+U and UKS - CP2K 2026.1   Thomas Kühne
• [CP2K-user] [CP2K:22367] Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Megaa M
  • [CP2K-user] [CP2K:22368] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Frederick Stein
    • [CP2K-user] [CP2K:22370] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Megaa M
      • [CP2K-user] [CP2K:22379] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Frederick Stein
      • [CP2K-user] [CP2K:22382] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Megaa M
      • [CP2K-user] [CP2K:22383] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Frederick Stein
      • [CP2K-user] [CP2K:22384] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Megaa M
      • [CP2K-user] [CP2K:22388] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Megaa M
      • [CP2K-user] [CP2K:22388] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Stein, Dr. Frederick
      • [CP2K-user] [CP2K:22392] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Megaa M
      • [CP2K-user] [CP2K:22393] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Frederick Stein
      • [CP2K-user] [CP2K:22402] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K   Megaa M
• [CP2K-user] [CP2K:22370] CP2K for Geometry Optimization of Rare-Earth Systems   Rubee Soni
  • [CP2K-user] [CP2K:22375] CP2K for Geometry Optimization of Rare-Earth Systems   Thomas Kühne
• [CP2K-user] [CP2K:22371] This crashes, and I don't understand why   Thomas Kühne
• [CP2K-user] [CP2K:22372] Help tuning HSE exact-exchange fraction for AlN band gap in CP2K   Thomas Kühne
• [CP2K-user] [CP2K:22373] Question about charge settings and binding energy calculations for oleate/carboxylate adsorption on CsPbBr3 slabs in CP2K   Thomas Kühne
• [CP2K-user] [CP2K:22374] Some thoughts for blue moon method and slow growth in cp2k   Thomas Kühne
• [CP2K-user] [CP2K:22376] STM simulation shows image only at higher isovalue   Thomas Kühne
• [CP2K-user] [CP2K:22379] MgCl2 Cell Optimization   Yogesh J
  • [CP2K-user] [CP2K:22381] Re: MgCl2 Cell Optimization   Marcella Iannuzzi
• [CP2K-user] [CP2K:22385] Re: How to fix NaN error and numerical derivative warning (0.100000E+31) in wtMetaD?   tkuehne
• [CP2K-user] [CP2K:22386] Re: NEB RESTART.kp files not detected   tkuehne
• [CP2K-user] [CP2K:22387] Re: Unable to print virtual MO energies   tkuehne
• [CP2K-user] [CP2K:22389] Re: Is it possible to compile Cp2k-2026.2 using AOCC, AOCL, and OpenMPI?   Zilong He
• [CP2K-user] [CP2K:22390] Re: Fe-N4 graphene slab geometry optimization with K points-not converging   xuan Garrett
• [CP2K-user] [CP2K:22394] systems with d electrons: difference in QS total energies between 2026.2 and 2024.1 (and other older versions)   Martin Konôpka
  • [CP2K-user] [CP2K:22394] systems with d electrons: difference in QS total energies between 2026.2 and 2024.1 (and other older versions)   Jürg Hutter
    • [CP2K-user] [CP2K:22396] systems with d electrons: difference in QS total energies between 2026.2 and 2024.1 (and other older versions)   Martin Konôpka
• [CP2K-user] [CP2K:22399] How can I reoptimize pseudo-hydrogen pseudodos/basis sets in CP2K?   'Jun Ye' via cp2k
• [CP2K-user] [CP2K:22399] First time using CP2K   Himani Joshi
  • [CP2K-user] [CP2K:22401] Re: First time using CP2K   Frederick Stein
• [CP2K-user] [CP2K:22403] CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Martin Konôpka
  • [CP2K-user] [CP2K:22404] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Frederick Stein
    • [CP2K-user] [CP2K:22405] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Martin Konôpka
      • [CP2K-user] [CP2K:22406] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Frederick Stein
      • [CP2K-user] [CP2K:22407] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Martin Konôpka
      • [CP2K-user] [CP2K:22408] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Johann Pototschnig
      • [CP2K-user] [CP2K:22409] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Martin Konôpka
      • [CP2K-user] [CP2K:22410] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Johann Pototschnig
      • [CP2K-user] [CP2K:22411] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Martin Konôpka
      • [CP2K-user] [CP2K:22412] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Johann Pototschnig
      • [CP2K-user] [CP2K:22413] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.   Martin Konôpka
• [CP2K-user] [CP2K:22415] Spin square of each excited-state in spin-flip TDDFT?   Zhou Panwang
• [CP2K-user] [CP2K:22414] CP2K 2026.2+oneAPI+toolchain+Ubuntu: crashing when asked to write cube files in MPI mode   Martin Konôpka
• [CP2K-user] [CP2K:22415] SCF convergence issue for Fe2O3/Co3O4 heterojunction using diagonalization   milk milk
  • [CP2K-user] [CP2K:22417] Re: SCF convergence issue for Fe2O3/Co3O4 heterojunction using diagonalization   milk milk
• [CP2K-user] [CP2K:22415] DBCSR-only GPU offload (OpenCL) on Intel PVC slower than CPU-only - expected?   ganta.pra... at gmail.com

Last message date: Mon Aug 31 13:29:43 UTC 2026
Archived on: Mon Aug 31 13:34:39 UTC 2026

• Messages sorted by: [ subject ] [ author ] [ date ]
• More info on this list...