February 2021 Archives by subject

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Starting: Tue Feb 2 04:15:29 UTC 2021
Ending: Sun Feb 28 19:36:45 UTC 2021
Messages: 183

• [CP2K-user] [CP2K:12891] How to determine number of ADDED_MOS?   zixingxu
• [CP2K-user] [CP2K:13765] CP2K 7.1 memory leak   Adams ke
• [CP2K-user] [CP2K:14513] Re: Conflict of results   Leopold Talirz
• [CP2K-user] [CP2K:14666] Re: PBE0 Pseudopotential file   Frederick Stein
• [CP2K-user] [CP2K:14672] invalid argument error?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14672] invalid argument error?   Sun Geng
• [CP2K-user] [CP2K:14674] SCAN_error: KS energy is an abnormal value (NaN/Inf).   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14674] SCAN_error: KS energy is an abnormal value (NaN/Inf).   Amitava Banerjee
• [CP2K-user] [CP2K:14674] SCAN_error: KS energy is an abnormal value (NaN/Inf).   fa... at gmail.com
• [CP2K-user] [CP2K:14674] SCAN_error: KS energy is an abnormal value (NaN/Inf).   Amitava Banerjee
• [CP2K-user] [CP2K:14675] Re: PBE0 Pseudopotential file   Monu Joy
• [CP2K-user] [CP2K:14677] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14677] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.   Stns
• [CP2K-user] [CP2K:14682] plotting band structure   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14682] plotting band structure   Elaheh Akhoundi
• [CP2K-user] [CP2K:14687] plotting band structure   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14687] plotting band structure   Elaheh Akhoundi
• [CP2K-user] [CP2K:14689] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14689] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.   Stns
• [CP2K-user] [CP2K:14691] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14691] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.   Stns
• [CP2K-user] [CP2K:14691] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.   Stns
• [CP2K-user] [CP2K:14694] Electron density from plane wave DFT (SIRIUS)   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14694] Electron density from plane wave DFT (SIRIUS)   Nimish Dwarakanath
• [CP2K-user] [CP2K:14695] invalid argument error?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14695] invalid argument error?   Sun Geng
• [CP2K-user] [CP2K:14697] plotting band structure   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14697] plotting band structure   Elaheh Akhoundi
• [CP2K-user] [CP2K:14697] plotting band structure   Elaheh Akhoundi
• [CP2K-user] [CP2K:14707] invalid argument error?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14712] Re: Fixed atoms moving   Rizwan Nabi
• [CP2K-user] [CP2K:14712] Re: Fixed atoms moving   Lenard Carroll
• [CP2K-user] [CP2K:14712] Re: Fixed atoms moving   fa... at gmail.com
• [CP2K-user] [CP2K:14712] Re: Fixed atoms moving   ASSIDUO Network
• [CP2K-user] [CP2K:14712] Re: Fixed atoms moving   fa... at gmail.com
• [CP2K-user] [CP2K:14726] Re: GTH pseudopotential from CP2K to abinit format   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14726] Re: GTH pseudopotential from CP2K to abinit format   Dan_M
• [CP2K-user] [CP2K:14728] Re: GTH pseudopotential from CP2K to abinit format   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14728] Re: GTH pseudopotential from CP2K to abinit format   Dan_M
• [CP2K-user] [CP2K:14733] Calculations stopping after initial scf guess   Thomas Kühne
• [CP2K-user] [CP2K:14733] Calculations stopping after initial scf guess   Hayden Brandt
• [CP2K-user] [CP2K:14733] Re: Calculations stopping after initial scf guess   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14736] Calculations stopping after initial scf guess   Sun Geng
• [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:14749] output forces on atoms during MD   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14749] output forces on atoms during MD   mdsi... at gmail.com
• [CP2K-user] [CP2K:14751] output forces on atoms during MD   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14755] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP   Krack Matthias (PSI)
• [CP2K-user] [CP2K:14763] Re: XC_GRID questions   Lucas Lodeiro
• [CP2K-user] [CP2K:14764] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP   Fangyong Yan
• [CP2K-user] [CP2K:14774] Re: PhD scholarship on computational geochemistry   yuan mei
• [CP2K-user] [CP2K:14775] CP2K 8.1: Runtime error running on more than one node   Alin Marin Elena
• [CP2K-user] [CP2K:14775] CP2K 8.1: Runtime error running on more than one node   Mauro Sgroi
• [CP2K-user] [CP2K:14777] CP2K 8.1: Runtime error running on more than one node   Tiziano Müller
• [CP2K-user] [CP2K:14777] CP2K 8.1: Runtime error running on more than one node   Mauro Sgroi
• [CP2K-user] [CP2K:14782] Re: High cutoff for Force Converage   Lucas Lodeiro
• [CP2K-user] [CP2K:14782] Re: High cutoff for Force Converage   Hedley Dong
• [CP2K-user] [CP2K:14789] Re: Dipole correction needs more vacuum space above the surface   Lenard Carroll
• [CP2K-user] [CP2K:14789] Re: Dipole correction needs more vacuum space above the surface   Marcella Iannuzzi
• [CP2K-user] [CP2K:14791] Re: Dipole correction needs more vacuum space above the surface   Lenard Carroll
• [CP2K-user] [CP2K:14791] Re: Dipole correction needs more vacuum space above the surface   Marcella Iannuzzi
• [CP2K-user] [CP2K:14791] Re: Dipole correction needs more vacuum space above the surface   ASSIDUO Network
• [CP2K-user] [CP2K:14793] Re: Dipole correction needs more vacuum space above the surface   Lenard Carroll
• [CP2K-user] [CP2K:14798] How to generate electron density cube file from tdwfn file yielded by TDDFPT?   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14798] How to generate electron density cube file from tdwfn file yielded by TDDFPT?   Yike Huang
• [CP2K-user] [CP2K:14800] Re: Conflict of results   Monu Joy
• [CP2K-user] [CP2K:14800] Re: Conflict of results   Leopold Talirz
• [CP2K-user] [CP2K:14801] Warning in cryssym: Symmetry library SPGLIB not available   Pierre-André Cazade
• [CP2K-user] [CP2K:14801] Warning in cryssym: Symmetry library SPGLIB not available   Tiziano Müller
• [CP2K-user] [CP2K:14801] Warning in cryssym: Symmetry library SPGLIB not available   GENG YUAN
• [CP2K-user] [CP2K:14808] Scaling with xTB   Manjusha Chugh
• [CP2K-user] [CP2K:14808] Scaling with xTB   fa... at gmail.com
• [CP2K-user] [CP2K:14808] Scaling with xTB   Mauro Sgroi
• [CP2K-user] [CP2K:14808] Scaling with xTB   fa... at gmail.com
• [CP2K-user] [CP2K:14808] Scaling with xTB   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14812] Scaling with xTB   Manjusha Chugh
• [CP2K-user] [CP2K:14826] Energy Outputs in CP2K   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:14830] Re: Thermostat setup for ADIABATIC_DYNAMICS (CAFES)   Dongyue Liang
• [CP2K-user] [CP2K:14835] Re: run calculation in bacground   alberto santonocito
• [CP2K-user] [CP2K:14837] Re: Example for directives CELL_FILE_NAME and CELL_FILE_FORMAT   Ivan Scivetti
• [CP2K-user] [CP2K:14840] convergence problem of Ions in implicit water (SCCS)   li bingxin
• [CP2K-user] About TDDFT: version bugs and functionals availability   Lucas Lodeiro
• [CP2K-user] About TDDFT: version bugs and functionals availability   Frederick Stein
• [CP2K-user] apply a displacement or a force or an electric field to the atom   Evelyn Navarro
• [CP2K-user] breaking periodicity   Amitava Banerjee
• [CP2K-user] breaking periodicity   Amitava Banerjee
• [CP2K-user] Broyden mixing second version   Nicholas Winner
• [CP2K-user] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.   Stns
• [CP2K-user] Calculations stopping after initial scf guess   Hayden Brandt
• [CP2K-user] Calculations stopping after initial scf guess   Vladimir Rybkin
• [CP2K-user] Calculations stopping after initial scf guess   Hayden Brandt
• [CP2K-user] Complex Potential   gr... at gmail.com
• [CP2K-user] convergence problem of Ions in implicit water (SCCS)   li bingxin
• [CP2K-user] convergence problem of Ions in implicit water (SCCS)   Marcella Iannuzzi
• [CP2K-user] CP2K 8.1: Runtime error running on more than one node   Mauro Sgroi
• [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle   singlebook
• [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle   Alfio Lazzaro
• [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle   singlebook
• [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle   singlebook
• [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle   Alfio Lazzaro
• [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle   singlebook
• [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle   Alfio Lazzaro
• [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle   singlebook
• [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle   Alfio Lazzaro
• [CP2K-user] CUDA RUNTIME API error: EventRecord failed with error cudaErrorInvalidResourceHandle   Wei Chen
• [CP2K-user] Dipole correction needs more vacuum space above the surface   ASSIDUO Network
• [CP2K-user] Dipole correction needs more vacuum space above the surface   Marcella Iannuzzi
• [CP2K-user] Electron density from plane wave DFT (SIRIUS)   Nimish Dwarakanath
• [CP2K-user] Electron density from plane wave DFT (SIRIUS)   fa... at gmail.com
• [CP2K-user] Energy Fluctuations in Geometry Optimization   Tim Wang
• [CP2K-user] Energy Fluctuations in Geometry Optimization   ASSIDUO Network
• [CP2K-user] Energy Outputs in CP2K   Snigdha Lal
• [CP2K-user] Example for directives CELL_FILE_NAME and CELL_FILE_FORMAT   iva... at gmail.com
• [CP2K-user] Example for directives CELL_FILE_NAME and CELL_FILE_FORMAT   Marcella Iannuzzi
• [CP2K-user] Fermi energy too high?   Harsha
• [CP2K-user] FES from Metadynamic simulation with three collective variables   Nam Tran
• [CP2K-user] FES from Metadynamic simulation with three collective variables   Marcella Iannuzzi
• [CP2K-user] FES from Metadynamic simulation with three collective variables   Nam Tran
• [CP2K-user] Fixed atoms moving   ASSIDUO Network
• [CP2K-user] Fixed atoms moving   ASSIDUO Network
• [CP2K-user] Fix graphene sheets harmonically   charitha perera
• [CP2K-user] generalized normal coordinates analysis   FGamez
• [CP2K-user] Geo_Opt   alberto santonocito
• [CP2K-user] GTH pseudopotential for B, C, N, F, P, S, Cl elements based on OLYP   fy... at gmail.com
• [CP2K-user] GTH pseudopotential from CP2K to abinit format   Dan_M
• [CP2K-user] GTH pseudopotential from CP2K to abinit format   fa... at gmail.com
• [CP2K-user] GTH pseudopotential from CP2K to abinit format   Dan_M
• [CP2K-user] High cutoff for Force Converage   Hedley Dong
• [CP2K-user] High cutoff for Force Converage   Hedley Dong
• [CP2K-user] High cutoff for Force Converage   Hedley Dong
• [CP2K-user] How the Fermi energy level is defined in CP2K?   msha... at gmail.com
• [CP2K-user] how to choose the size of the cell correctly?   Malin Khalil
• [CP2K-user] How to generate electron density cube file from tdwfn file yielded by TDDFPT?   Yike Huang
• [CP2K-user] How to install cp2k parallel version   Jonathan Campeggio
• [CP2K-user] I can't find homo-lumo gap in the output file   Malin Khalil
• [CP2K-user] I can't find homo-lumo gap in the output file   Marcella Iannuzzi
• [CP2K-user] I can't find homo-lumo gap in the output file   Malin Khalil
• [CP2K-user] I can't find homo-lumo gap in the output file   Marcella Iannuzzi
• [CP2K-user] invalid argument error?   Sun Geng
• [CP2K-user] large temperature fluctuation in NVT AIMD   Rakesh
• [CP2K-user] New KIND generated after minimization   qi... at gmail.com
• [CP2K-user] Orbital transformations for system with shallow defect states   Nicholas Winner
• [CP2K-user] Orbital transformations for system with shallow defect states   Marcella Iannuzzi
• [CP2K-user] output forces on atoms during MD   mdsi... at gmail.com
• [CP2K-user] Parser errors   Jonathan Torstensen
• [CP2K-user] Parser errors   Jonathan Torstensen
• [CP2K-user] Parser errors   Marcella Iannuzzi
• [CP2K-user] PhD scholarship on computational geochemistry   Yuan Mei
• [CP2K-user] PhD scholarship on computational geochemistry   ASSIDUO Network
• [CP2K-user] Please help my G3X3 problem   femtokim1
• [CP2K-user] plotting band structure   Elaheh Akhoundi
• [CP2K-user] Post-doc in Toulouse, France   Merlin Meheut
• [CP2K-user] Remove symmetry of electron density   ASSIDUO Network
• [CP2K-user] Restart xTB geometry optimization/molecular dynamics   Mauro Sgroi
• [CP2K-user] Restart xTB geometry optimization/molecular dynamics   Julian Heske
• [CP2K-user] Restart xTB geometry optimization/molecular dynamics   Julian Heske
• [CP2K-user] Restart xTB geometry optimization/molecular dynamics   Mauro Sgroi
• [CP2K-user] run calculation in bacground   alberto santonocito
• [CP2K-user] run calculation in bacground   Travis
• [CP2K-user] Scaling with xTB   Mauro Sgroi
• [CP2K-user] Scaling with xTB   Mauro Sgroi
• [CP2K-user] SCAN_error: KS energy is an abnormal value (NaN/Inf).   Amitava Banerjee
• [CP2K-user] SF_INFO| CHE :: Unimplemented keyword in CP2K PSF/UPSF format   Chunli Yan
• [CP2K-user] Speeding up Geometry Optimization   ASSIDUO Network
• [CP2K-user] Speeding up Geometry Optimization   Sun Geng
• [CP2K-user] Speeding up Geometry Optimization   ASSIDUO Network
• [CP2K-user] Speeding up Geometry Optimization   ASSIDUO Network
• [CP2K-user] Spin constant   Taoufik Sakhraoui
• [CP2K-user] stretched bond in DFTB qmmm   Chunli Yan
• [CP2K-user] Thanks   ASSIDUO Network
• [CP2K-user] Thermostat setup for ADIABATIC_DYNAMICS (CAFES)   Dongyue Liang
• [CP2K-user] Thermostat setup for ADIABATIC_DYNAMICS (CAFES)   Dongyue Liang
• [CP2K-user] Thermostat setup for ADIABATIC_DYNAMICS (CAFES)   chris... at pnnl.gov
• [CP2K-user] Unknown subsection GLOBAL of section ROOT   Jonathan Torstensen
• [CP2K-user] Unknown subsection GLOBAL of section ROOT   fa... at gmail.com
• [CP2K-user] Unknown subsection GLOBAL of section ROOT   Jonathan Torstensen
• [CP2K-user] Unknown subsection GLOBAL of section ROOT   fa... at gmail.com
• [CP2K-user] Warning in cryssym: Symmetry library SPGLIB not available   GENG YUAN
• [CP2K-user] XC_GRID questions   mdsi... at gmail.com
• [CP2K-user] XC_GRID questions   Marcella Iannuzzi

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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