meldontaragon / cdw-unit-cell-generator Goto Github PK
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License: GNU Lesser General Public License v3.0
Generates the super-cells for high symmetry and randomly distorted coordinates in TMD trilayers
License: GNU Lesser General Public License v3.0
gcc version 4.9.4 gives a strict overflow warning under -O3 optimization. This occurs in the src/fraction.c
file. However other versions seem fine. Obviously this isn't an actual problem (just remove the -Werror tag). However, from a technical standpoint I'd love to understand exactly why this is being caused.
Low Priority
Currently the chalcogen coordinates are incorrect for the both the 1T and 2H type structures. As a result, until this is fixed this program should NOT be used.
When generating a series of POSCAR files with uni-axial strain the second line of the POSCAR unit cell matrix is always slight wrong. As an example, he is the hexagonal unit cell for base lattice parameter of a = 5.000
where the second generated structure is -0.02 Ang
compression along only the a-axis.
Initial cell (a=5.000 Ang)
5.000000000 0.000000000 0.000000000
-2.500000000 4.330127019 0.000000000
0.000000000 0.000000000 23.600000000
Compressed cell (a=4.980 Ang)
4.980000000 0.000000000 0.000000000
-2.490000000 4.330127019 0.000000000
0.000000000 0.000000000 23.600000000
As can be checked quickly, while the a-axis is compressed correctly, the b-axis is not the proper 5.000 Ang and instead there is a small compression along the x direction of that axis.
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