June 2017 Archives by date
Starting: Fri Jun 2 16:23:27 CEST 2017
Ending: Fri Jun 30 23:10:26 CEST 2017
Messages: 80
- [ase-users] Using internal optimizers of codes with ASE
Ask Hjorth Larsen
- [ase-users] Molecular Dynamics Masses
Tristan Maxson
- [ase-users] Molecular Dynamics Masses
Eric Hermes
- [ase-users] Efficiency of vibrational frequency using VASP as the calculator
陳佑任
- [ase-users] Efficiency of vibrational frequency using VASP as the calculator
Tristan Maxson
- [ase-users] How to make a sqrt(3) x sqrt(3) R30 Pt(111) POSCAR using ASE
Zhang, Qiang
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Panu Sam-Ang
- [ase-users] How to make a sqrt(3) x sqrt(3) R30 Pt(111) POSCAR using ASE
Zeyuan Tang
- [ase-users] How to make a sqrt(3) x sqrt(3) R30 Pt(111) POSCAR using ASE
Jens Jørgen Mortensen
- [ase-users] PreconLBFGS and broken symmetry
Jens Jørgen Mortensen
- [ase-users] How to make a sqrt(3) x sqrt(3) R30 Pt(111) POSCAR using ASE
Zhang, Qiang
- [ase-users] use ase.io.write to write POSCAR, options
Zhang, Qiang
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Ask Hjorth Larsen
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Panu Sam-Ang
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Ask Hjorth Larsen
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Panu Sam-Ang
- [ase-users] Missing keyword in vasp calculator
Protik Das
- [ase-users] PNG writing error
fabian
- [ase-users] PNG writing error
Jens Jørgen Mortensen
- [ase-users] PNG writing error
fabian
- [ase-users] PNG writing error
Jens Jørgen Mortensen
- [ase-users] PNG writing error
fabian
- [ase-users] viewing structures in Jupyter notebook
Łukasz Mentel
- [ase-users] viewing structures in Jupyter notebook
Peterson, Andrew
- [ase-users] Idea for improvement: ase.calculators.vasp.vasp ... VaspChargeDensity for VASP potentials
Jürgen Spitaler
- [ase-users] Idea for improvement: ase.calculators.vasp.vasp ... VaspChargeDensity for VASP potentials
Gaël Donval
- [ase-users] Upcoming release: ASE 3.14.0
Ask Hjorth Larsen
- [ase-users] Backwards-compatible change to how VASP chooses default pseudopotentials
Eric Hermes
- [ase-users] Formation of Ni/Au alloy
Punit Kumar
- [ase-users] Formation of Ni/Au alloy
Peterson, Andrew
- [ase-users] Formation of Ni/Au alloy
Tristan Maxson
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Zhang, Qiang
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Protik Das
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Niels Bendtsen Halck
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Zeyuan Tang
- [ase-users] PNG writing error
Jens Jørgen Mortensen
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Zhang, Qiang
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Protik Das
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Zhang, Qiang
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Tristan Maxson
- [ase-users] error from using NWChem as calculator for Pt-H2-Pt system
Panu Sam-Ang
- [ase-users] tddft calculation
Mortaza Aghtar
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Kondov, Ivan (SCC)
- [ase-users] tddft calculation
Ask Hjorth Larsen
- [ase-users] error from using NWChem as calculator for Pt-H2-Pt system
Van Dam, Hubertus
- [ase-users] TDDFT with applied bias
Alessandro Pirrotta
- [ase-users] TDDFT with voltage bias
Alessandro Pirrotta
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Panu Sam-Ang
- [ase-users] ASE version 3.14.0 released!
Ask Hjorth Larsen
- [ase-users] Mouse scroll not working in ase-gui of ase-3.14.0 on Windows 10
Zeyuan Tang
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Kondov, Ivan (SCC)
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Tristan Maxson
- [ase-users] Mouse scroll not working in ase-gui of ase-3.14.0 on Windows 10
Jens Jørgen Mortensen
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Zhang, Qiang
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Tristan Maxson
- [ase-users] ASE made Pt(111) surface, cannot converge in VASP
Zhang, Qiang
- [ase-users] TDDFT with voltage bias
Mikkel Strange
- [ase-users] calc.get_eigenvalues(), get_occupations()
Ask Hjorth Larsen
- [ase-users] vasp langevin_gamma(_L) parameter
Otto Kohulák
- [ase-users] disabling parallel I/O
Noam Bernstein
- [ase-users] disabling parallel I/O
Ask Hjorth Larsen
- [ase-users] disabling parallel I/O
Noam Bernstein
- [ase-users] info NEB+Siesta
Tommaso Francese
- [ase-users] info NEB+Siesta
marc
- [ase-users] VASP NPT MD issue
Kohulák Oto
- [ase-users] info NEB+Siesta
marc
- [ase-users] Bugfix release: ASE 3.14.1
Ask Hjorth Larsen
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Panu Sam-Ang
- [ase-users] Testing a new ASE calculator
Charles Johnson
- [ase-users] Testing a new ASE calculator
Jens Jørgen Mortensen
- [ase-users] info NEB+Siesta
marc
- [ase-users] info NEB+Siesta
Ask Hjorth Larsen
- [ase-users] info NEB+Siesta
Ask Hjorth Larsen
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Kondov, Ivan (SCC)
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Panu Sam-Ang
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Simon Rittmeyer
- [ase-users] ***SPAM*** Re: info NEB+Siesta
marc
- [ase-users] ***SPAM*** Re: info NEB+Siesta
Ask Hjorth Larsen
- [ase-users] ***SPAM*** Re: info NEB+Siesta
marc
- [ase-users] getting Hamiltonian and overlap matrices from NWChem
Panu Sam-Ang
Last message date:
Fri Jun 30 23:10:26 CEST 2017
Archived on: Fri Jun 30 23:10:56 CEST 2017
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