Converting a non orthorhombic fcc111 surface to an orthorhombic one
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2
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28
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March 27, 2024
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How to run NPAT ensemble with ase
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2
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40
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March 21, 2024
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Single point calculation without gradients
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4
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43
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March 20, 2024
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How can I convert Vasp OUTCAR file to extxyz with charge & virial for all frames?
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1
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51
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March 20, 2024
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Calculation of defect in bulk of a wafer model
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3
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236
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March 19, 2024
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Why there isn't a `3R` kind provided in the `ase.build.mx2`?
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0
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30
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March 12, 2024
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Units of get_vibrations().get_energies_and_modes()
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1
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55
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March 11, 2024
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Linking ASE with VASP
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1
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50
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March 1, 2024
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EspressoProfile not working
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1
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56
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March 1, 2024
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Seeking Help: Restarting Molecular Dynamics Simulations in ASE
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0
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119
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February 19, 2024
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Example script of using ase neb with vasp in parallel
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2
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184
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February 19, 2024
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ValueError: One or more NEB images share the same calculator. DFTB calculator
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2
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420
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February 15, 2024
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NEB in ASE with parallel images
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0
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49
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February 15, 2024
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No output of my first ase script
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1
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104
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February 10, 2024
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How to apply periodic boundary conditions in molecular dynamics
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2
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134
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February 7, 2024
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Is there undo button in ase gui?
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0
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46
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February 2, 2024
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ModuleNotFoundError: No module named ‘ase.mep’
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5
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368
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January 29, 2024
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How to make it faster to convert format with ASE?
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2
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71
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January 11, 2024
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How to model molecule surface interaction in ASE
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0
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86
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December 29, 2023
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POVRAY Visualisation Help
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6
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455
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December 12, 2023
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Why VASP calculation on ASE created slab cannot start?
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1
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467
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December 7, 2023
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Equation of State Fitting with ASE - How to get errors in fitted variables?
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0
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77
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December 5, 2023
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Need a help in how to create nanocomposite with material studio DFT
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0
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79
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December 2, 2023
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How to construct a Ba8Ga16Ge30 structure using ASE
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0
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111
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November 5, 2023
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How to construct a Ba8Ga16Ge30 structure using ASE
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0
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164
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November 5, 2023
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What is happening during parallelization?
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0
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235
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October 30, 2023
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Variable cell for NEB
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0
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165
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October 27, 2023
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How to make JSON serializable to finalize ase-neb calculations using siesta calculator?
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0
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381
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December 18, 2021
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Overwriting ASE Calculator Results and Saving Results to a Trajectory File
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2
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227
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September 25, 2023
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Error while trying optimizing with SumCalculator function freeing the cell with ExpCellFilter
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3
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302
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September 23, 2023
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