|
Putting atoms object in standard form
|
|
4
|
362
|
May 9, 2023
|
|
Running a MD step using ASE, when passing forces in directly using extended xyz format
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|
1
|
498
|
May 8, 2023
|
|
ssNEB in ASE?
|
|
1
|
293
|
May 8, 2023
|
|
Error in dftpy
|
|
1
|
264
|
May 8, 2023
|
|
Virial output
|
|
1
|
185
|
May 8, 2023
|
|
How to parallelize vibration calculation?
|
|
2
|
284
|
May 5, 2023
|
|
Cif to structure
|
|
1
|
358
|
April 27, 2023
|
|
OSError: Can't read data (inflate() failed)
|
|
0
|
340
|
January 24, 2023
|
|
BFGS optimization with LAMMPS using multiprocessors
|
|
1
|
449
|
January 13, 2023
|
|
Cell shape during relaxation
|
|
1
|
413
|
January 13, 2023
|
|
ASE: how to check binding among atoms
|
|
1
|
315
|
January 13, 2023
|
|
ASE convesion of Trajectory file to XDATCAR
|
|
1
|
1216
|
January 4, 2023
|
|
Lost atom with LAMMPS calculator
|
|
4
|
640
|
January 4, 2023
|
|
Generating an image of atoms with charges from ase gui?
|
|
2
|
294
|
December 30, 2022
|
|
Restarting NEB calculations from last positions
|
|
0
|
320
|
December 13, 2022
|
|
Measuring distance with ASE
|
|
1
|
790
|
December 4, 2022
|
|
Creating Atoms object from the formula
|
|
2
|
276
|
November 17, 2022
|
|
Plotting phonon band structure of orthorhombic crystal
|
|
2
|
458
|
November 11, 2022
|
|
Compute transport coefficients
|
|
0
|
279
|
November 3, 2022
|
|
ModuleNotFoundError: No module named 'ase.build'; 'ase' is not a package
|
|
2
|
1285
|
October 17, 2022
|
|
Ase.optimize with BFGS for a collection of molecules
|
|
2
|
566
|
September 16, 2022
|
|
Run DFT+U calculations in CP2K with ASE
|
|
1
|
684
|
September 15, 2022
|
|
ASE test fail after installation
|
|
0
|
324
|
September 12, 2022
|
|
Failed test report
|
|
1
|
416
|
August 13, 2022
|
|
Transform unit cell to orthogonal cell
|
|
1
|
985
|
July 28, 2022
|
|
How to to dope in a structure?
|
|
1
|
377
|
July 1, 2022
|
|
LAMMPS calculator failed to perform structual optimization in ASE
|
|
0
|
468
|
June 27, 2022
|
|
Lattice constant of Ag using GPAW
|
|
2
|
756
|
June 24, 2022
|
|
Visualizing Phonon modes
|
|
0
|
325
|
May 18, 2022
|
|
Unable to read OUTCAR from vasp calculation using ase.io.read?
|
|
0
|
953
|
May 8, 2022
|