|
Charge compensation by hole formation modelling
|
|
4
|
199
|
November 14, 2023
|
|
Visualization in GDis
|
|
1
|
131
|
November 13, 2023
|
|
Lattice energy optimisation
|
|
3
|
163
|
November 8, 2023
|
|
Group velocity dependency on unit cell size
|
|
1
|
151
|
November 6, 2023
|
|
How to install gulp in ubuntu
|
|
3
|
174
|
October 31, 2023
|
|
GULP - Input scripts - Clarification
|
|
1
|
156
|
October 26, 2023
|
|
Unit of gtol ftol xtol
|
|
1
|
157
|
October 16, 2023
|
|
Pair distribution functions
|
|
1
|
154
|
October 13, 2023
|
|
How to read DYNAMO setfl format file for EAM potential
|
|
1
|
200
|
October 11, 2023
|
|
Fit potential
|
|
3
|
331
|
October 8, 2023
|
|
Matrix inversion failed in EEM/QEq
|
|
4
|
292
|
October 5, 2023
|
|
Phonon dispersion curve of SLG
|
|
1
|
177
|
October 5, 2023
|
|
Calculating Bond Lengths
|
|
1
|
132
|
October 3, 2023
|
|
Bulk Modulus of 0
|
|
4
|
189
|
October 3, 2023
|
|
Visualization software
|
|
1
|
141
|
October 2, 2023
|
|
How to convert elastic constants calculated from primitive cell to conventional cell?
|
|
2
|
161
|
September 30, 2023
|
|
Spring constant value
|
|
7
|
185
|
September 29, 2023
|
|
Reproduction of published interatomic potentials
|
|
1
|
141
|
September 29, 2023
|
|
Example67 for thermal conductivity
|
|
5
|
368
|
September 22, 2023
|
|
Keyword confusion: meaning of coulomb_subtract rmax and ewald realradius
|
|
3
|
211
|
September 21, 2023
|
|
Warning message saying "Warning - number of modes has changed to xxx ***"
|
|
2
|
281
|
September 18, 2023
|
|
Molecular crystal relaxation
|
|
9
|
355
|
September 18, 2023
|
|
Problem of gulp parallel in linux
|
|
5
|
223
|
September 15, 2023
|
|
Phonon calculation with negative frequencies (imaginary models)
|
|
3
|
194
|
September 11, 2023
|
|
Example 5 of the phonon dispersion
|
|
3
|
237
|
September 4, 2023
|
|
Tutorial for Beginners
|
|
3
|
228
|
August 30, 2023
|
|
Precision of phonon eigenvectors
|
|
1
|
164
|
August 27, 2023
|
|
Specifying vacancies
|
|
1
|
148
|
August 22, 2023
|
|
CH_PENALTY = ZERO produced by CGenFF forcefield for GULP, why?
|
|
2
|
150
|
August 18, 2023
|
|
Final defect energy value
|
|
1
|
151
|
August 18, 2023
|