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Thin out trajectry file
|
|
4
|
216
|
May 31, 2023
|
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Setting a different PAW dataset (ASE/GPAW)
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1
|
191
|
May 17, 2023
|
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Loading VASP state from .json file - vasp.out output
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|
2
|
296
|
May 15, 2023
|
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Raman spectroscopy
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0
|
244
|
May 11, 2023
|
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Putting atoms object in standard form
|
|
4
|
381
|
May 9, 2023
|
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Running a MD step using ASE, when passing forces in directly using extended xyz format
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1
|
522
|
May 8, 2023
|
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ssNEB in ASE?
|
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1
|
320
|
May 8, 2023
|
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Error in dftpy
|
|
1
|
280
|
May 8, 2023
|
|
Virial output
|
|
1
|
195
|
May 8, 2023
|
|
How to parallelize vibration calculation?
|
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2
|
326
|
May 5, 2023
|
|
Cif to structure
|
|
1
|
392
|
April 27, 2023
|
|
OSError: Can't read data (inflate() failed)
|
|
0
|
369
|
January 24, 2023
|
|
BFGS optimization with LAMMPS using multiprocessors
|
|
1
|
471
|
January 13, 2023
|
|
Cell shape during relaxation
|
|
1
|
434
|
January 13, 2023
|
|
ASE: how to check binding among atoms
|
|
1
|
332
|
January 13, 2023
|
|
ASE convesion of Trajectory file to XDATCAR
|
|
1
|
1273
|
January 4, 2023
|
|
Lost atom with LAMMPS calculator
|
|
4
|
664
|
January 4, 2023
|
|
Generating an image of atoms with charges from ase gui?
|
|
2
|
305
|
December 30, 2022
|
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Restarting NEB calculations from last positions
|
|
0
|
329
|
December 13, 2022
|
|
Measuring distance with ASE
|
|
1
|
829
|
December 4, 2022
|
|
Creating Atoms object from the formula
|
|
2
|
287
|
November 17, 2022
|
|
Plotting phonon band structure of orthorhombic crystal
|
|
2
|
468
|
November 11, 2022
|
|
Compute transport coefficients
|
|
0
|
293
|
November 3, 2022
|
|
ModuleNotFoundError: No module named 'ase.build'; 'ase' is not a package
|
|
2
|
1350
|
October 17, 2022
|
|
Ase.optimize with BFGS for a collection of molecules
|
|
2
|
584
|
September 16, 2022
|
|
Run DFT+U calculations in CP2K with ASE
|
|
1
|
705
|
September 15, 2022
|
|
ASE test fail after installation
|
|
0
|
337
|
September 12, 2022
|
|
Failed test report
|
|
1
|
430
|
August 13, 2022
|
|
Transform unit cell to orthogonal cell
|
|
1
|
1017
|
July 28, 2022
|
|
How to to dope in a structure?
|
|
1
|
393
|
July 1, 2022
|