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