July 2026 Archives by subject

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Starting: Fri Jul 3 05:32:08 UTC 2026
Ending: Fri Jul 31 20:21:20 UTC 2026
Messages: 60

• [CP2K-user] [CP2K:22301] CP2K 2024.1: HSE/ADMM UKS SCF cycling for neutral Be_Ga C2v-like state in periodic GaN   Asif Billah
• [CP2K-user] [CP2K:22301] cp2k and mace   Jacopo Lupi
• [CP2K-user] [CP2K:22302] Question about charge settings and binding energy calculations for oleate/carboxylate adsorption on CsPbBr3 slabs in CP2K   '舒夜' via cp2k
• [CP2K-user] [CP2K:22304] Troubleshooting: changing periodicity and index to radix array not found   Michela Cavalieri
• [CP2K-user] [CP2K:22304] Troubleshooting: changing periodicity and index to radix array not found   Stein, Dr. Frederick
• [CP2K-user] [CP2K:22305] cp2k and mace   Jürg Hutter
• [CP2K-user] [CP2K:22306] GTH-POTENTIAL ERROR in cp2k 2026.1   qier
• [CP2K-user] [CP2K:22308] Re: GTH-POTENTIAL ERROR in cp2k 2026.1   Frederick Stein
• [CP2K-user] [CP2K:22308] Re: GTH-POTENTIAL ERROR in cp2k 2026.1   qier
• [CP2K-user] [CP2K:22309] Re: GTH-POTENTIAL ERROR in cp2k 2026.1   Stein, Dr. Frederick
• [CP2K-user] [CP2K:22310] Re: GTH-POTENTIAL ERROR in cp2k 2026.1   qier
• [CP2K-user] [CP2K:22312] Re: GTH-POTENTIAL ERROR in cp2k 2026.1   Frederick Stein
• [CP2K-user] [CP2K:22312] Re: GTH-POTENTIAL ERROR in cp2k 2026.1   qier
• [CP2K-user] [CP2K:22314] Re: GTH-POTENTIAL ERROR in cp2k 2026.1   Frederick Stein
• [CP2K-user] [CP2K:22314] Spin Orbit Coupling With Hybrid XC (PBC)   BIBEK SAMAL
• [CP2K-user] [CP2K:22316] Troubleshooting: changing periodicity and index to radix array not found   Michela Cavalieri
• [CP2K-user] [CP2K:22317] GPU acceleration in CP2K   richard
• [CP2K-user] [CP2K:22317] International School on CP2K-GROMACS for Multiscale Simulation for 2027?   Andreas Döll
• [CP2K-user] [CP2K:22319] Re: GPU acceleration in CP2K   Frederick Stein
• [CP2K-user] [CP2K:22320] CP2K version 2026.2 released   Ole Schütt
• [CP2K-user] [CP2K:22321] Troubleshooting: changing periodicity and index to radix array not found   Michela Cavalieri
• [CP2K-user] [CP2K:22322] Troubleshooting: changing periodicity and index to radix array not found   Frederick Stein
• [CP2K-user] [CP2K:22323] Troubleshooting: changing periodicity and index to radix array not found   Michela Cavalieri
• [CP2K-user] [CP2K:22324] Basis set for Zn atom   Sakineh Akbari Nia (Samira)
• [CP2K-user] [CP2K:22324] Troubleshooting: changing periodicity and index to radix array not found   Michela Cavalieri
• [CP2K-user] [CP2K:22326] Troubleshooting: changing periodicity and index to radix array not found   Frederick Stein
• [CP2K-user] [CP2K:22327] Grand Canonical DFT set up   'Mauro Gascon' via cp2k
• [CP2K-user] [CP2K:22327] Re: Basis set for Zn atom   Frederick Stein
• [CP2K-user] [CP2K:22329] Re: Grand Canonical DFT set up   Frederick Stein
• [CP2K-user] [CP2K:22330] Stabilizing/finding C2v-like Be_Ga acceptor state in CP2K HSE calculations   Asif Billah
• [CP2K-user] [CP2K:22331] Re: Stabilizing/finding C2v-like Be_Ga acceptor state in CP2K HSE calculations   Johann Pototschnig
• [CP2K-user] [CP2K:22331] This crashes, and I don't understand why   Jonathan Torstensen
• [CP2K-user] [CP2K:22333] Re: Stabilizing/finding C2v-like Be_Ga acceptor state in CP2K HSE calculations   Asif Billah
• [CP2K-user] [CP2K:22334] Problems with cell optimization of graphene   Riccardo Pezzetta
• [CP2K-user] [CP2K:22334] Troubleshooting: changing periodicity and index to radix array not found   Michela Cavalieri
• [CP2K-user] [CP2K:22336] Troubleshooting: changing periodicity and index to radix array not found   Johann Pototschnig
• [CP2K-user] [CP2K:22337] [CP2K 8.1 CDFT] Exact nonperturbative Becke/Hirshfeld weight export without entering outer SCF   'Dayu Zhu' via cp2k
• [CP2K-user] [CP2K:22337] Troubleshooting: changing periodicity and index to radix array not found   Michela Cavalieri
• [CP2K-user] [CP2K:22339] Fe-N4 graphene slab geometry optimization with K points-not converging   'Vasanthapandiyan M' via cp2k
• [CP2K-user] [CP2K:22339] Is it possible to compile Cp2k-2026.2 using AOCC, AOCL, and OpenMPI?   yis... at 163.com
• [CP2K-user] [CP2K:22341] Re: Is it possible to compile Cp2k-2026.2 using AOCC, AOCL, and OpenMPI?   Johann Pototschnig
• [CP2K-user] [CP2K:22342] Re: Fe-N4 graphene slab geometry optimization with K points-not converging   Johann Pototschnig
• [CP2K-user] [CP2K:22343] Troubleshooting: changing periodicity and index to radix array not found   Michela Cavalieri
• [CP2K-user] [CP2K:22344] Troubleshooting: changing periodicity and index to radix array not found   Michela Cavalieri
• [CP2K-user] [CP2K:22345] Help tuning HSE exact-exchange fraction for AlN band gap in CP2K   Asif Billah
• [CP2K-user] [CP2K:22346] Re: Problems with cell optimization of graphene   Augustin Bussy
• [CP2K-user] [CP2K:22347] Re: Problems with cell optimization of graphene   Riccardo Pezzetta
• [CP2K-user] [CP2K:22348] Troubleshooting: changing periodicity and index to radix array not found   Johann Pototschnig
• [CP2K-user] [CP2K:22349] Troubleshooting: changing periodicity and index to radix array not found   Johann Pototschnig
• [CP2K-user] [CP2K:22350] WAVELET Poisson solver not implemented for XY periodicity in CP2K 2026.1   mark
• [CP2K-user] [CP2K:22350] WAVELET Poisson solver not implemented for XY periodicity in CP2K 2026.1   Fabian Ducry
• [CP2K-user] [CP2K:22351] Re: cp2k 2026.2 compiling error   yw zhang
• [CP2K-user] [CP2K:22352] cp2k 2026.2 compiling error   yw zhang
• [CP2K-user] [CP2K:22353] Re: [CP2K 8.1 CDFT] Exact nonperturbative Becke/Hirshfeld weight export without entering outer SCF   'Dayu Zhu' via cp2k
• [CP2K-user] [CP2K:22354] Error in BS calculation: KS energy is an abnornal value   'Parismita Borgohain' via cp2k
• [CP2K-user] [CP2K:22355] Re: cp2k 2026.2 compiling error   Stanislav Bachurin
• [CP2K-user] [CP2K:22357] Re: cp2k 2026.2 compiling error   yw zhang
• [CP2K-user] [CP2K:22357] WAVELET Poisson solver not implemented for XY periodicity in CP2K 2026.1   mark
• [CP2K-user] [CP2K:22358] Re: Fe-N4 graphene slab geometry optimization with K points-not converging   'Vasanthapandiyan M' via cp2k
• [CP2K-user] [CP2K:22359] Unable to run CP2K 2026.2 on computer cluster   Edwin Helbert Aponte Angarita

Last message date: Fri Jul 31 20:21:20 UTC 2026
Archived on: Fri Jul 31 20:21:30 UTC 2026

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