February 2021 Archives by thread
Starting: Tue Feb 2 04:15:29 UTC 2021
Ending: Sun Feb 28 19:36:45 UTC 2021
Messages: 183
- [CP2K-user] SF_INFO| CHE :: Unimplemented keyword in CP2K PSF/UPSF format
Chunli Yan
- [CP2K-user] Post-doc in Toulouse, France
Merlin Meheut
- [CP2K-user] invalid argument error?
Sun Geng
- [CP2K-user] New KIND generated after minimization
qi... at gmail.com
- [CP2K-user] SCAN_error: KS energy is an abnormal value (NaN/Inf).
Amitava Banerjee
- [CP2K-user] [CP2K:14666] Re: PBE0 Pseudopotential file
Frederick Stein
- [CP2K-user] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.
Stns
- [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle
singlebook
- [CP2K-user] apply a displacement or a force or an electric field to the atom
Evelyn Navarro
- [CP2K-user] plotting band structure
Elaheh Akhoundi
- [CP2K-user] Electron density from plane wave DFT (SIRIUS)
Nimish Dwarakanath
- [CP2K-user] Geo_Opt
alberto santonocito
- [CP2K-user] stretched bond in DFTB qmmm
Chunli Yan
- [CP2K-user] how to choose the size of the cell correctly?
Malin Khalil
- [CP2K-user] Speeding up Geometry Optimization
ASSIDUO Network
- [CP2K-user] Fixed atoms moving
ASSIDUO Network
- [CP2K-user] Restart xTB geometry optimization/molecular dynamics
Mauro Sgroi
- [CP2K-user] GTH pseudopotential from CP2K to abinit format
Dan_M
- [CP2K-user] Calculations stopping after initial scf guess
Hayden Brandt
- [CP2K-user] breaking periodicity
Amitava Banerjee
- [CP2K-user] Please help my G3X3 problem
femtokim1
- [CP2K-user] [CP2K:12891] How to determine number of ADDED_MOS?
zixingxu
- [CP2K-user] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP
fy... at gmail.com
- [CP2K-user] [CP2K:14745] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP
hut... at chem.uzh.ch
- [CP2K-user] [CP2K:14745] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP
Krack Matthias (PSI)
- [CP2K-user] [CP2K:14747] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP
Fangyong Yan
- [CP2K-user] [CP2K:14747] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP
Fangyong Yan
- [CP2K-user] [CP2K:14755] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP
Krack Matthias (PSI)
- [CP2K-user] [CP2K:14764] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP
Fangyong Yan
- [CP2K-user] XC_GRID questions
mdsi... at gmail.com
- [CP2K-user] output forces on atoms during MD
mdsi... at gmail.com
- [CP2K-user] About TDDFT: version bugs and functionals availability
Lucas Lodeiro
- [CP2K-user] Fix graphene sheets harmonically
charitha perera
- [CP2K-user] Parser errors
Jonathan Torstensen
- [CP2K-user] I can't find homo-lumo gap in the output file
Malin Khalil
- [CP2K-user] [CP2K:13765] CP2K 7.1 memory leak
Adams ke
- [CP2K-user] Complex Potential
gr... at gmail.com
- [CP2K-user] PhD scholarship on computational geochemistry
Yuan Mei
- [CP2K-user] large temperature fluctuation in NVT AIMD
Rakesh
- [CP2K-user] FES from Metadynamic simulation with three collective variables
Nam Tran
- [CP2K-user] CP2K 8.1: Runtime error running on more than one node
Mauro Sgroi
- [CP2K-user] Orbital transformations for system with shallow defect states
Nicholas Winner
- [CP2K-user] High cutoff for Force Converage
Hedley Dong
- [CP2K-user] Dipole correction needs more vacuum space above the surface
ASSIDUO Network
- [CP2K-user] How to install cp2k parallel version
Jonathan Campeggio
- [CP2K-user] How to generate electron density cube file from tdwfn file yielded by TDDFPT?
Yike Huang
- [CP2K-user] [CP2K:14513] Re: Conflict of results
Leopold Talirz
- [CP2K-user] Warning in cryssym: Symmetry library SPGLIB not available
GENG YUAN
- [CP2K-user] Thermostat setup for ADIABATIC_DYNAMICS (CAFES)
Dongyue Liang
- [CP2K-user] How the Fermi energy level is defined in CP2K?
msha... at gmail.com
- [CP2K-user] generalized normal coordinates analysis
FGamez
- [CP2K-user] Scaling with xTB
Mauro Sgroi
- [CP2K-user] Spin constant
Taoufik Sakhraoui
- [CP2K-user] Remove symmetry of electron density
ASSIDUO Network
- [CP2K-user] Unknown subsection GLOBAL of section ROOT
Jonathan Torstensen
- [CP2K-user] Energy Outputs in CP2K
Snigdha Lal
- [CP2K-user] Fermi energy too high?
Harsha
- [CP2K-user] Broyden mixing second version
Nicholas Winner
- [CP2K-user] Example for directives CELL_FILE_NAME and CELL_FILE_FORMAT
iva... at gmail.com
- [CP2K-user] run calculation in bacground
alberto santonocito
- [CP2K-user] convergence problem of Ions in implicit water (SCCS)
li bingxin
- [CP2K-user] Energy Fluctuations in Geometry Optimization
Tim Wang
Last message date:
Sun Feb 28 19:36:45 UTC 2021
Archived on: Thu Mar 3 11:47:47 UTC 2022
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