Adding a pseudo element to GULP code
|
|
3
|
26
|
May 9, 2022
|
Optimizing zeolites with partial cation occupancy
|
|
3
|
35
|
April 17, 2022
|
Error when running defect calculation
|
|
6
|
63
|
April 13, 2022
|
Could I change those parameters of optimization?
|
|
1
|
34
|
April 11, 2022
|
"check format near vectors" errors
|
|
4
|
35
|
April 6, 2022
|
How to output a .eig file for eigenvectors?
|
|
4
|
52
|
April 4, 2022
|
Chi and mu parameters for electronegativity equalisation method (EEM) vs. QEq
|
|
3
|
39
|
March 31, 2022
|
Example 67
|
|
4
|
73
|
March 27, 2022
|
Fixing atoms in structure optimizations
|
|
5
|
96
|
March 11, 2022
|
Optimising efficiency for large system optimisation
|
|
2
|
82
|
March 11, 2022
|
ERROR:ld returned 1 exit status
|
|
1
|
52
|
March 2, 2022
|
For find groupvelocity
|
|
6
|
189
|
February 16, 2022
|
Set up input file for calculation of elastic tensor using MD?
|
|
1
|
54
|
February 10, 2022
|
Some NEB calculations are getting stuck
|
|
1
|
105
|
February 10, 2022
|
How to estimated required memory?
|
|
3
|
99
|
February 9, 2022
|
LJ truncate+shift
|
|
3
|
91
|
February 3, 2022
|
MgO Phonon density of states
|
|
1
|
76
|
February 2, 2022
|
Coulomb-Buckingham Potential
|
|
2
|
100
|
January 24, 2022
|
Force calculation
|
|
1
|
85
|
January 24, 2022
|
Ab initio MD energy surface fitting using GULP
|
|
1
|
83
|
January 11, 2022
|
Supercells as a way to study solid state solutions
|
|
4
|
130
|
January 8, 2022
|
Question concerning example 5 - phonon dispersion of MgO
|
|
12
|
209
|
January 7, 2022
|
Specify weights for fitting
|
|
4
|
126
|
January 6, 2022
|
How to get core and shell coordiantes in the relax fit with core shell model?
|
|
2
|
119
|
January 5, 2022
|
No output for density of states
|
|
4
|
137
|
January 5, 2022
|
Cutoff radius of Coulomb force
|
|
2
|
133
|
December 30, 2021
|
ERROR : Cell parameter has fallen below allowed limit and Elastic Constant Matrix error value
|
|
2
|
148
|
December 18, 2021
|
Getting core shel value greater than cutoff error
|
|
2
|
119
|
December 17, 2021
|
Problem about the phonon dispersion and PDOS calculation of defective materials
|
|
1
|
162
|
November 26, 2021
|
Minimum distance between two atoms in an MD run
|
|
2
|
124
|
December 14, 2021
|