|
Installing GULP on windows 10
|
|
11
|
208
|
June 15, 2021
|
|
Fitting gulp shell position
|
|
4
|
23
|
June 9, 2021
|
|
GULP source files for getting eigenvalues and eigenvectors
|
|
5
|
63
|
June 9, 2021
|
|
Different energy values for constant pressure and volume optimizations for same crystal structure
|
|
7
|
64
|
June 1, 2021
|
|
Cleri-Rosato library
|
|
1
|
16
|
June 1, 2021
|
|
Question on Morse and three-body potential
|
|
4
|
37
|
May 28, 2021
|
|
How to read EAM potentials
|
|
8
|
51
|
May 27, 2021
|
|
How to make the system neutral in CIF files
|
|
2
|
34
|
May 24, 2021
|
|
Question on equal atoms
|
|
2
|
37
|
May 22, 2021
|
|
Parameter update on crystal structure relaxation
|
|
3
|
38
|
May 22, 2021
|
|
4-body energy terms
|
|
2
|
32
|
May 18, 2021
|
|
ERROR: could not open library file
|
|
3
|
47
|
April 28, 2021
|
|
Derivatives of first atom in fit
|
|
1
|
41
|
April 27, 2021
|
|
Fitting partial charges in an oxide
|
|
2
|
42
|
April 21, 2021
|
|
How to output the Cartesian force in 3d-PBC
|
|
2
|
44
|
April 15, 2021
|
|
Error in application of minimum_image and rfo
|
|
1
|
49
|
April 12, 2021
|
|
Fitting energy surfaces
|
|
4
|
75
|
April 8, 2021
|
|
Temperature has exceeded maximum allowed set by mdmaxtemp
|
|
3
|
76
|
April 8, 2021
|
|
Fitting to ab initio data with forces
|
|
4
|
124
|
March 15, 2021
|
|
Fail to compile GULP (/usr/bin/ld cannot find -lscalapack)
|
|
2
|
102
|
March 13, 2021
|
|
Bus error in thermal conductivity calculation
|
|
1
|
50
|
March 11, 2021
|
|
Installing GULP
|
|
2
|
125
|
March 4, 2021
|
|
Coulomb subtraction error
|
|
2
|
55
|
March 1, 2021
|
|
Fitting for electromechanical properties from DFT Structure
|
|
3
|
69
|
February 21, 2021
|
|
Polynomial Potential
|
|
1
|
79
|
February 20, 2021
|
|
Broaden_dos
|
|
3
|
53
|
February 4, 2021
|
|
Rigid molecule approximation for molecular crystals
|
|
7
|
170
|
February 2, 2021
|
|
Status of the gulp calculation
|
|
2
|
61
|
February 1, 2021
|
|
QEq method and the Coulomb overlap integral
|
|
4
|
92
|
February 1, 2021
|
|
Diffusion foctor of Li in LiFePO4
|
|
7
|
187
|
January 28, 2021
|
