|
Final defect energy value
|
|
1
|
155
|
August 18, 2023
|
|
Error when running two instances of gulp simultaneously
|
|
3
|
320
|
August 18, 2023
|
|
Question about the NEB calculation
|
|
1
|
263
|
August 16, 2023
|
|
An empty output file when running Examples
|
|
1
|
198
|
August 16, 2023
|
|
2D and 1D lattice optimization
|
|
1
|
158
|
August 5, 2023
|
|
Interface calculations
|
|
1
|
188
|
July 14, 2023
|
|
Fractional coordinates in output of MD run
|
|
2
|
221
|
July 13, 2023
|
|
Nitrogen vacancies
|
|
1
|
158
|
July 6, 2023
|
|
Lattice Energy Optimization with pGFN-FF
|
|
7
|
500
|
June 28, 2023
|
|
Gamma point analysis
|
|
3
|
252
|
June 23, 2023
|
|
Convergence in energies
|
|
1
|
172
|
June 21, 2023
|
|
Specifying positions
|
|
1
|
166
|
June 21, 2023
|
|
I get an error largest core shell distance exceeds cut offs. Kindly let me know the issue
|
|
1
|
228
|
June 5, 2023
|
|
Installing GULP on google colab
|
|
1
|
213
|
May 31, 2023
|
|
Fitting potential parameters to phonon frequencies
|
|
13
|
344
|
May 30, 2023
|
|
Interpretation of phonon eigenvectors
|
|
4
|
290
|
May 29, 2023
|
|
Making pGFN-FF library
|
|
5
|
336
|
May 29, 2023
|
|
ReaxFF-lg input
|
|
2
|
277
|
May 29, 2023
|
|
Single point energy of 2d slab
|
|
1
|
202
|
May 17, 2023
|
|
Cutoffs in pGFN-FF molecular dynamics
|
|
1
|
270
|
May 14, 2023
|
|
GULP for GPUs
|
|
1
|
210
|
May 11, 2023
|
|
Dynamical matrix boundary conditions
|
|
1
|
243
|
May 11, 2023
|
|
Rigid molecules with GULP 6.0
|
|
2
|
253
|
May 2, 2023
|
|
Dynamical matrices decimal point digits
|
|
3
|
221
|
April 26, 2023
|
|
Arrhenius Graphic
|
|
0
|
218
|
April 13, 2023
|
|
Cell length weights
|
|
2
|
238
|
April 13, 2023
|
|
Coulomb subtraction
|
|
2
|
266
|
April 12, 2023
|
|
A comparison of periodic and nonperiodic pGFN-FF results
|
|
3
|
333
|
April 11, 2023
|
|
GULP-formatted CIF
|
|
1
|
269
|
April 11, 2023
|
|
Ensuring electroneutrality
|
|
1
|
217
|
April 2, 2023
|