January 2023 Archives by thread
Starting: Sun Jan 1 03:51:04 UTC 2023
Ending: Mon Jan 30 11:46:17 UTC 2023
Messages: 134
- [CP2K-user] [CP2K:18271] Re: CPASSERT failed due to "SCRF"
Rajendra Maharjan
- [CP2K-user] [CP2K:18272] CP2K version 2023.1 released
Ole Schütt
- [CP2K-user] [CP2K:18273] How to resolve the error: WARNING in hfx_types.F:1968 : WARNING in hfx_energy_potential.F:592 ::
Qi LIU
- [CP2K-user] [CP2K:18274] For α-chitin and β-chitin cif help
Huang Chi
- [CP2K-user] [CP2K:18275] Re: Ways to find Special K-points for Band Structure
DMT
- [CP2K-user] [CP2K:18279] Meaning of SHADOW_GAMMA
Amit Gupta
- [CP2K-user] [CP2K:18280] How to understand output of ATOM / pseudopotential optimization
Jürg Hutter
- [CP2K-user] [CP2K:18281] Difference between CP2K and Gaussian on 4th period transition metals
Jürg Hutter
- [CP2K-user] [CP2K:18283] DFTD3 / DFT + D slowdown
Dobromir A Kalchevski
- [CP2K-user] [CP2K:18284] Build CP2K to support multiple GPU versions
jerryt... at gmail.com
- [CP2K-user] [CP2K:18285] Bug in cp2k_pdos for plotting smoothed PDOS output
Dobromir A Kalchevski
- [CP2K-user] [CP2K:18288] Inconsistency between the energy calculated during MD simulation and the energy calculated statically
yl z
- [CP2K-user] [CP2K:18292] Severe convergence issues with heme
'Lukas Krieger' via cp2k
- [CP2K-user] [CP2K:18293] Gas/Surface Collisions
'alis' via cp2k
- [CP2K-user] [CP2K:18294] How to decide the parameters of GAMMA and NOISY_GAMMA ?
Moon Moon
- [CP2K-user] [CP2K:18296] basis set exchange
Rajendra Maharjan
- [CP2K-user] [CP2K:18300] Convergence issue on MgO cell optimization with def2-TZVP basis set
myyang
- [CP2K-user] [CP2K:18301] TDDFPT calculation occurs an error by using HSE06+OT. Derivatives bigger than 1 do not work correctly.
gswylq gswylq
- [CP2K-user] [CP2K:18304] Calculate stress tensor using REFTRAJ
Rajorshi Chattopadhyay
- [CP2K-user] [CP2K:18306] how to correct jumps in total dipole from Berry phase calculation
Emma Rossi
- [CP2K-user] [CP2K:18307] issue with LnPP2
alberto
- [CP2K-user] [CP2K:18307] Re: Help for 2nd order CPMD
Moon Moon
- [CP2K-user] [CP2K:18310] Running *only* the D3 correction
Arthur France-Lanord
- [CP2K-user] [CP2K:18312] Re: Second generation Car–Parrinello molecular dynamics
Moon Moon
- [CP2K-user] [CP2K:18315] How can I ramp a temperature up from a starting low temperature or ramp downward from a high temperature?
Moon Moon
- [CP2K-user] [CP2K:18317] Issue with LnPP2
SUNIL KUMAR
- [CP2K-user] [CP2K:18318] PBE0/ADMM single point error - Automatic basis set generation not activated
Quentin Pessemesse
- [CP2K-user] [CP2K:18321] PBE0/ADMM single point error - Cholesky decompose failed
Quentin Pessemesse
- [CP2K-user] [CP2K:18325] DFTB NPT_I AIMD Error CPASSERT failed
Dobromir A Kalchevski
- [CP2K-user] [CP2K:18329] PDOS
alberto
- [CP2K-user] [CP2K:18330] Is NPT_I possible with DFTB
Dobromir A Kalchevski
- [CP2K-user] [CP2K:18335] cp2k Installation
Sebastian Muraru
- [CP2K-user] [CP2K:18336] fractional charges
ling chen
- [CP2K-user] [CP2K:18340] Creating a guess structure for MOF for optimization on CP2K
'Kusum Kumari' via cp2k
- [CP2K-user] [CP2K:18343] Getting wrong Mulliken charges for thiols on gold surface system
Vikash Khokhar
- [CP2K-user] [CP2K:18347] PBE0/ADMM single point convergence issue
Quentin Pessemesse
- [CP2K-user] [CP2K:18351] How to find the global minimum...?
'rabdel' via cp2k
- [CP2K-user] [CP2K:18352] Pexsi error when installing with toolchain
jerryt... at gmail.com
- [CP2K-user] [CP2K:18354] Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS
Dobromir A Kalchevski
- [CP2K-user] [CP2K:18356] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS
Marcella Iannuzzi
- [CP2K-user] [CP2K:18357] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS
Dobromir A Kalchevski
- [CP2K-user] [CP2K:18358] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS
Dobromir A Kalchevski
- [CP2K-user] [CP2K:18360] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS
Marcella Iannuzzi
- [CP2K-user] [CP2K:18361] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS
Dobromir A Kalchevski
- [CP2K-user] [CP2K:18369] Re: Guided AIMD reaction, CONSTRAINT, RESTRAINT, METADYNAMICS
Dobromir A Kalchevski
- [CP2K-user] [CP2K:18355] Cell_Opt with PBE and PBE0
alberto
- [CP2K-user] [CP2K:18359] xTB + TDDFPT
Mohamed Madjet
- [CP2K-user] [CP2K:18363] GPU oversubscription errors with 2023.1
jerryt... at gmail.com
- [CP2K-user] [CP2K:18364] Slab dipole corrections for charged slabs
Nicklas Österbacka
- [CP2K-user] [CP2K:18365] A way to get a binary of graph.popt ?
Dobromir A Kalchevski
- [CP2K-user] [CP2K:18367] extract hamiltonian from CP2K
Binquan Luan
- [CP2K-user] [CP2K:18379] Re: Help for 2nd order CPMD
Moon Moon
- [CP2K-user] [CP2K:18381] problem with basis set
'AMIT KUMAR' via cp2k
- [CP2K-user] [CP2K:18386] Re: WARNING in particle_methods.F:684 :: The distance between the atoms *** *** 10 and 405 is only 0.496 angstrom and thus smaller than the threshold *** *** of 0.500 angstrom
Niharika Keot
- [CP2K-user] [CP2K:18388] Cp2K SLURM Install and Test
Sebastian Muraru
- [CP2K-user] [CP2K:18392] Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA
Mostafa Abedi
- [CP2K-user] [CP2K:18394] Bulk Iron convergence problem
Бранислав Миловановић
- [CP2K-user] [CP2K:18396] NEB-CI Distances rep too large
nat zip
- [CP2K-user] [CP2K:18397] Improving convergence for bulk Iron (bcc Fe)
Бранислав Миловановић
Last message date:
Mon Jan 30 11:46:17 UTC 2023
Archived on: Mon Jan 30 11:46:22 UTC 2023
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