|
Fitting partial charges in an oxide
|
|
2
|
14
|
April 21, 2021
|
|
How to output the Cartesian force in 3d-PBC
|
|
2
|
25
|
April 15, 2021
|
|
Error in application of minimum_image and rfo
|
|
1
|
25
|
April 12, 2021
|
|
Fitting energy surfaces
|
|
4
|
43
|
April 8, 2021
|
|
Temperature has exceeded maximum allowed set by mdmaxtemp
|
|
3
|
43
|
April 8, 2021
|
|
Fitting to ab initio data with forces
|
|
4
|
77
|
March 15, 2021
|
|
Fail to compile GULP (/usr/bin/ld cannot find -lscalapack)
|
|
2
|
71
|
March 13, 2021
|
|
Bus error in thermal conductivity calculation
|
|
1
|
35
|
March 11, 2021
|
|
Installing GULP
|
|
2
|
67
|
March 4, 2021
|
|
Coulomb subtraction error
|
|
2
|
38
|
March 1, 2021
|
|
Fitting for electromechanical properties from DFT Structure
|
|
3
|
51
|
February 21, 2021
|
|
Polynomial Potential
|
|
1
|
52
|
February 20, 2021
|
|
Installing GULP on windows 10
|
|
5
|
134
|
February 18, 2021
|
|
Broaden_dos
|
|
3
|
39
|
February 4, 2021
|
|
Rigid molecule approximation for molecular crystals
|
|
7
|
148
|
February 2, 2021
|
|
Status of the gulp calculation
|
|
2
|
49
|
February 1, 2021
|
|
QEq method and the Coulomb overlap integral
|
|
4
|
64
|
February 1, 2021
|
|
Diffusion foctor of Li in LiFePO4
|
|
7
|
167
|
January 28, 2021
|
|
Calculation of adsorption energy and diffusivity
|
|
1
|
50
|
January 19, 2021
|
|
Adjust shift while fitting to ab initio energies
|
|
3
|
61
|
January 19, 2021
|
|
Register Request
|
|
1
|
65
|
January 11, 2021
|
|
Parallelization
|
|
3
|
88
|
December 30, 2020
|
|
GULP installation error
|
|
8
|
253
|
December 9, 2020
|
|
Questions about Commands
|
|
4
|
176
|
November 24, 2020
|
|
Underlying physical basis of the gulp and the Claff force feild for simulating the properties of minerals
|
|
10
|
203
|
November 20, 2020
|
|
A quick question about input of potentials
|
|
3
|
134
|
November 18, 2020
|
|
Mdmaxtemp
|
|
4
|
130
|
November 12, 2020
|
|
Calculate first few bands of phonon dispersion
|
|
2
|
121
|
November 10, 2020
|
|
ERROR : memory allocation failed
|
|
8
|
170
|
November 6, 2020
|
|
Applying strain and calculate properties
|
|
6
|
139
|
October 17, 2020
|
