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Fitting core shell model
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1
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38
|
December 5, 2022
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No output for density of states
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6
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267
|
December 5, 2022
|
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Printing optimization steps
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2
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28
|
December 2, 2022
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Parameter fitting to dft energy of "interface system"
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3
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57
|
December 1, 2022
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Finding Raman spectra for PbO
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2
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29
|
November 23, 2022
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On the "energy" and "shift" keywords for the derivation of interatomic potentials
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2
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48
|
November 18, 2022
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How to add force field in GULP using material studio
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1
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39
|
November 15, 2022
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Phonon eigenvectors
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3
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46
|
November 8, 2022
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Transfer from GULP FF to Lammps
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1
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43
|
November 7, 2022
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Fixing one lattice constant during MD simultion
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8
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77
|
November 7, 2022
|
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How to run GULP from Python
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2
|
90
|
November 1, 2022
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Phonon frequencies as observables
|
|
10
|
98
|
October 30, 2022
|
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Calculate the Grueneisen parameters
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1
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32
|
October 30, 2022
|
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Running Gulp Examples(Example1)
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1
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54
|
October 30, 2022
|
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SOLVED: Running gulp program shows missing uffmol4.lib file
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2
|
67
|
October 24, 2022
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Visualization of GULP NPT MD
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1
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37
|
October 21, 2022
|
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Unit cell is not charge neutral from COD .cif file
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2
|
52
|
October 9, 2022
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Fitting force field parameters from a series of crystal structures
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2
|
110
|
October 2, 2022
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Outputting Iterative Stress
|
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2
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48
|
September 27, 2022
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Generating .gin file
|
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2
|
61
|
September 26, 2022
|
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How to perform FFEM(full free energy minimization) calculations in GULP?
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2
|
48
|
September 22, 2022
|
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Parallel and serial computing
|
|
2
|
63
|
September 20, 2022
|
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Understanding the .eig file
|
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2
|
59
|
September 19, 2022
|
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How to calculate ionic conductivity of doped BaZrO3 ceramic
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1
|
47
|
September 17, 2022
|
|
'Problem with Gulp registration'
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|
5
|
108
|
September 13, 2022
|
|
Fitting to DFT energy surface
|
|
2
|
120
|
September 5, 2022
|
|
Inconsistent phonon eigenvectors in supercell calculation
|
|
19
|
118
|
August 29, 2022
|
|
Temperature override the assigned velocity
|
|
5
|
76
|
August 19, 2022
|
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Fitting a Buckingham-Coulomb Force field for an Energetic Material
|
|
1
|
107
|
August 13, 2022
|
|
How to distinguish the modes
|
|
1
|
79
|
August 12, 2022
|