July 2021 Archives by author

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

Starting: Thu Jul 1 09:24:40 UTC 2021
Ending: Fri Jul 23 23:14:26 UTC 2021
Messages: 116

• [CP2K-user] [CP2K:15695] F: 617 error   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15697] F: 617 error   Krack Matthias (PSI)
• [CP2K-user] [CP2K:15709] K_e energy unit   Krack Matthias (PSI)
• [CP2K-user] Problems Running Cu geometry optimization using GAPW method.   Lucas Bandeira
• [CP2K-user] Problems Running Geometry Optimization using a DZVP-MOLPT-GTH Basis Set   Lucas Bandeira
• [CP2K-user] K_e energy unit   Tue Boesen
• [CP2K-user] [CP2K:15709] K_e energy unit   Tue Boesen
• [CP2K-user] SCF convergence problem with large basis sets   Tom Braeckevelt
• [CP2K-user] SCF convergence problem with large basis sets   Tom Braeckevelt
• [CP2K-user] [CP2K:15690] Re: SCF convergence problem with large basis sets   Tom Braeckevelt
• [CP2K-user] Spin contamination problem   Jonathan Campeggio
• [CP2K-user] Spin contamination problem   Jonathan Campeggio
• [CP2K-user] Spin contamination problem   Jonathan Campeggio
• [CP2K-user] Spin contamination problem   Jonathan Campeggio
• [CP2K-user] << first time compiling CP2K with toolchain >>   I. Camps
• [CP2K-user] Setting NOISY_GAMMA for different atom kinds in SGCPMD   Matt D
• [CP2K-user] [CP2K:15739] Setting NOISY_GAMMA for different atom kinds in SGCPMD   Matt D
• [CP2K-user] Force-mixing failed to find QM_KIND mapping for atom of type O   Kalven Davis
• [CP2K-user] How to set up the reflective walls for QMMM when force mixing is active?   Kalven Davis
• [CP2K-user] How to limit the size of QM region in adbf-QMMM simulation?   Kalven Davis
• [CP2K-user] PRESSURE TOLERANCE problems when doing cell opt with strain on 2D slab   Dragon Don
• [CP2K-user] PRESSURE TOLERANCE problems when doing cell opt with strain on 2D slab   Dragon Don
• [CP2K-user] [CP2K:15715] PRESSURE TOLERANCE problems when doing cell opt with strain on 2D slab   Dragon Don
• [CP2K-user] [CP2K:15715] PRESSURE TOLERANCE problems when doing cell opt with strain on 2D slab   Dragon Don
• [CP2K-user] [CP2K:15725] PRESSURE TOLERANCE problems when doing cell opt with strain on 2D slab   Dragon Don
• [CP2K-user] [CP2K:15681] 2D PBC with non-orthogonal cell   DMITRII Drugov
• [CP2K-user] [CP2K:15688] 2D PBC with non-orthogonal cell   DMITRII Drugov
• [CP2K-user] [CP2K:13192] Re: calculating electrostatic potential along z axis   DMITRII Drugov
• [CP2K-user] QMMM md NVE error GEOMETRY WRONG or EMAX_SPLINE TOO SMALL   Antonis Evang
• [CP2K-user] molecule   FGamez
• [CP2K-user] NO+Au(111) system SCF not converged   Václav Havel
• [CP2K-user] F: 617 error   Pasan Henadeera
• [CP2K-user] [CP2K:15695] F: 617 error   Pasan Henadeera
• [CP2K-user] [CP2K:15697] F: 617 error   Pasan Henadeera
• [CP2K-user] Basics of DFT simulations (Clarifications)   Marcella Iannuzzi
• [CP2K-user] Atom Indices Reorderd   Marcella Iannuzzi
• [CP2K-user] Exploding systems   Marcella Iannuzzi
• [CP2K-user] Setting NOISY_GAMMA for different atom kinds in SGCPMD   Marcella Iannuzzi
• [CP2K-user] MULTIPLICITY setting doesn’t work in GEO_OPT?   Marcella Iannuzzi
• [CP2K-user] ab initio BO-MD: hydrated complex   Marcella Iannuzzi
• [CP2K-user] QMMM md NVE error GEOMETRY WRONG or EMAX_SPLINE TOO SMALL   Marcella Iannuzzi
• [CP2K-user] MULTIPLICITY setting doesn’t work in GEO_OPT?   Marcella Iannuzzi
• [CP2K-user] How to constrain z position of a molecule in cp2k when doing metadynamics?   Marcella Iannuzzi
• [CP2K-user] The target temperature cannot be maintained during AIMD simulation process   Marcella Iannuzzi
• [CP2K-user] The target temperature cannot be maintained during AIMD simulation process   Marcella Iannuzzi
• [CP2K-user] SCF restart not working   Hans Jakob
• [CP2K-user] Calculating forces from velocities and positions in MD simulation   Shweta Jindal
• [CP2K-user] Read output files in ASE   K K
• [CP2K-user] [CP2K:15662] Re: Dipole Moment. Help wanted.   Alexander Kazakov
• [CP2K-user] 2D PBC with non-orthogonal cell   Ondrej Krejci
• [CP2K-user] 2D PBC with non-orthogonal cell   Ondrej Krejci
• [CP2K-user] [CP2K:15681] 2D PBC with non-orthogonal cell   Ondrej Krejci
• [CP2K-user] [CP2K:15705] How to get a equilibrium structure quickly with a random configuration of different atoms   Thomas Kühne
• [CP2K-user] [CP2K:15715] PRESSURE TOLERANCE problems when doing cell opt with strain on 2D slab   Thomas Kühne
• [CP2K-user] [CP2K:15725] PRESSURE TOLERANCE problems when doing cell opt with strain on 2D slab   Thomas Kühne
• [CP2K-user] Basics of DFT simulations (Clarifications)   Brian Lancaster
• [CP2K-user] Basics of DFT simulations (Clarifications)   Brian Lancaster
• [CP2K-user] [CP2K:15777] Re: The target temperature cannot be maintained during AIMD simulation process   Lucas Lodeiro
• [CP2K-user] [CP2K:15777] Re: The target temperature cannot be maintained during AIMD simulation process   Lucas Lodeiro
• [CP2K-user] Could CP2K print the coordinate center of mass under periodic condition   Junbo Lu
• [CP2K-user] Wrong water density wih xTB   Pedro Maximiano
• [CP2K-user] [CP2K:15704] Wrong water density wih xTB   Pedro Maximiano
• [CP2K-user] Compiling problems libfftw3_threads   Luis Fernandez Menchero
• [CP2K-user] Compiling problems libfftw3_threads   Luis Fernandez Menchero
• [CP2K-user] Compiling problems libfftw3_threads   Luis Fernandez Menchero
• [CP2K-user] Compiling problems libfftw3_threads   Luis Fernandez Menchero
• [CP2K-user] Understanding connectivity file generated in QM/MM MD simulation   Unmesh Mondal
• [CP2K-user] Efield_filed   Evelyn Navarro
• [CP2K-user] An incorrect number of electrons suddenly appears when the solvation structure is used to correct the system energy   Sun Peng
• [CP2K-user] Energy Drift per Atom   Omid Shy
• [CP2K-user] [CP2K:15704] Wrong water density wih xTB   Guillaume Stirnemann
• [CP2K-user] How to get a equilibrium structure quickly with a random configuration of different atoms   Yiwei Sun
• [CP2K-user] Leading Blanks in <dipole.traj>   Jacob Tellez
• [CP2K-user] PME Methods with Multipole Polarization   Jacob Tellez
• [CP2K-user] [CP2K:15701] PME Methods with Multipole Polarization   Jacob Tellez
• [CP2K-user] Exploding systems   Jonathan Torstensen
• [CP2K-user] Atom Indices Reorderd   Rahul Verma
• [CP2K-user] ab initio BO-MD: hydrated complex   Victor Volkov
• [CP2K-user] [CP2K:15744] Re: ab initio BO-MD: hydrated complex   Victor Volkov
• [CP2K-user] trying to compile any cp2k version   Victor Volkov
• [CP2K-user] SCF convergence problem with large basis sets   Nicholas Winner
• [CP2K-user] RESTART files and convergence   Nicholas Winner
• [CP2K-user] Assistance and clarifications with NEGF Module   Nicholas Winner
• [CP2K-user] Exploding systems   Nathaniel Y.
• [CP2K-user] Final SCF calculation and Pulay stress.   Aliaksandr Yakutovich
• [CP2K-user] The geometry optimization of small molecule was wrong   Guoying Yao
• [CP2K-user] MULTIPLICITY setting doesn’t work in GEO_OPT?   Yanyan Zhang
• [CP2K-user] MULTIPLICITY setting doesn’t work in GEO_OPT?   Yanyan Zhang
• [CP2K-user] MULTIPLICITY setting doesn’t work in GEO_OPT?   Yanyan Zhang
• [CP2K-user] The target temperature cannot be maintained during AIMD simulation process   Tingting Zhu
• [CP2K-user] The target temperature cannot be maintained during AIMD simulation process   Tingting Zhu
• [CP2K-user] The target temperature cannot be maintained during AIMD simulation process   Tingting Zhu
• [CP2K-user] CP2K-WATER-PDOS-EXERCISE   Zoe
• [CP2K-user] Is the cp2k able to study thermal decomposition reactions？   ba... at 163.com
• [CP2K-user] error (v. 8.2, windows)   brhr
• [CP2K-user] error (v. 8.2, windows)   brhr
• [CP2K-user] error (v. 8.2, windows)   brhr
• [CP2K-user] error (v. 8.2, windows)   brhr
• [CP2K-user] [CP2K:15662] Re: Dipole Moment. Help wanted.   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15680] molecule   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15690] Re: SCF convergence problem with large basis sets   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15701] PME Methods with Multipole Polarization   hut... at chem.uzh.ch
• [CP2K-user] [CP2K:15739] Setting NOISY_GAMMA for different atom kinds in SGCPMD   hut... at chem.uzh.ch
• [CP2K-user] How to constrain z position of a molecule in cp2k when doing metadynamics?   hon... at gmail.com
• [CP2K-user] SCF convergence problem with large basis sets   ma... at gmail.com
• [CP2K-user] [CP2K:15690] Re: SCF convergence problem with large basis sets   ma... at gmail.com
• [CP2K-user] Incorrect spin moment of CeO2-x   ma... at gmail.com
• [CP2K-user] Memory usage in cp2k   ma... at gmail.com
• [CP2K-user] q-TIP4P/F   may... at gmail.com
• [CP2K-user] NO+Au(111) system SCF not converged   menggang meng
• [CP2K-user] NO+Au(111) system SCF not converged   menggang meng
• [CP2K-user] A question about running plumed together with cp2k   qi... at gmail.com
• [CP2K-user] error (v. 8.2, windows)   Трояна Кисслер
• [CP2K-user] error (v. 8.2, windows)   Трояна Кисслер
• [CP2K-user] error (v. 8.2, windows)   Трояна Кисслер
• [CP2K-user] error (v. 8.2, windows)   Трояна Кисслер

Last message date: Fri Jul 23 23:14:26 UTC 2021
Archived on: Thu Mar 3 11:47:49 UTC 2022

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