|
DMOL3 runs only with one CPU
|
|
0
|
24
|
May 10, 2024
|
|
Problem of building surface
|
|
0
|
31
|
May 9, 2024
|
|
Error when invoking FHI-aims
|
|
2
|
57
|
May 7, 2024
|
|
Loading ACE Potential in ASE
|
|
1
|
58
|
May 7, 2024
|
|
Problem with using VASP with ase to predict the properties of materials
|
|
1
|
50
|
April 25, 2024
|
|
Parallelise MACE calculator
|
|
2
|
78
|
April 24, 2024
|
|
Generating core/shell structure with different compositions
|
|
0
|
48
|
April 17, 2024
|
|
Core/shell structure construction in ASE
|
|
5
|
366
|
April 17, 2024
|
|
Keyerror in EspressoProfile
|
|
3
|
89
|
April 16, 2024
|
|
How to download the BiDB database
|
|
0
|
47
|
April 11, 2024
|
|
Converting a non orthorhombic fcc111 surface to an orthorhombic one
|
|
2
|
81
|
March 27, 2024
|
|
How to run NPAT ensemble with ase
|
|
2
|
151
|
March 21, 2024
|
|
Single point calculation without gradients
|
|
4
|
110
|
March 20, 2024
|
|
How can I convert Vasp OUTCAR file to extxyz with charge & virial for all frames?
|
|
1
|
193
|
March 20, 2024
|
|
Calculation of defect in bulk of a wafer model
|
|
3
|
268
|
March 19, 2024
|
|
Why there isn't a `3R` kind provided in the `ase.build.mx2`?
|
|
0
|
86
|
March 12, 2024
|
|
Units of get_vibrations().get_energies_and_modes()
|
|
1
|
92
|
March 11, 2024
|
|
Linking ASE with VASP
|
|
1
|
104
|
March 1, 2024
|
|
EspressoProfile not working
|
|
1
|
159
|
March 1, 2024
|
|
Seeking Help: Restarting Molecular Dynamics Simulations in ASE
|
|
0
|
200
|
February 19, 2024
|
|
Example script of using ase neb with vasp in parallel
|
|
2
|
243
|
February 19, 2024
|
|
ValueError: One or more NEB images share the same calculator. DFTB calculator
|
|
2
|
505
|
February 15, 2024
|
|
NEB in ASE with parallel images
|
|
0
|
108
|
February 15, 2024
|
|
No output of my first ase script
|
|
1
|
136
|
February 10, 2024
|
|
How to apply periodic boundary conditions in molecular dynamics
|
|
2
|
215
|
February 7, 2024
|
|
Is there undo button in ase gui?
|
|
0
|
88
|
February 2, 2024
|
|
ModuleNotFoundError: No module named ‘ase.mep’
|
|
5
|
469
|
January 29, 2024
|
|
How to make it faster to convert format with ASE?
|
|
2
|
129
|
January 11, 2024
|
|
How to model molecule surface interaction in ASE
|
|
0
|
133
|
December 29, 2023
|
|
POVRAY Visualisation Help
|
|
6
|
603
|
December 12, 2023
|