I'm using GULP to examine my structures. Recently I realised that the program is changing my fractional coordinates i.e in the input files from negative to positive by substracting 1 with the negative values and if the values is more than 1 it will deduct the values by 1 in the output files. Is GULP input coordinates need to be in the range 0
It does not affect your structure. You can always add or subtract 1 from the coordinates because adding or subtracting one means lattice translation by one unit cell. You do not need to give any negative value to the atomic positions. Neither you need to give any atomic positions more than 1. You need only to give atomic positions in the asymmetric unit. By that you specify the positions of all atoms in your crystals. Of course I assume that your crystal has all the symmetries of the specific space group. This is the beauty of symmetry and crystallography. Things are different as soon as the translational symmetry is lost (quasicrystals, glass and amorphous structures etc.). In that case you cannot define any unit cell and then you are in great trouble
- Badges
- Science topic
- Similar topics
- Engineering
- Modeling