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Showing 1 results of 1

 [Phonopy-users] NDIM From: - 2010-11-23 10:50:09 ```Hi! I am trying to calculate DOS and thermal properties for a cubic cell containing 64 atoms (2x2x2 diamond supercell). I generated a Force_Constant file from vasprun.xml (calculated with IBRION=8) and then run "phonopy -t" with INPHON looking as: NDIM = 1 1 1 ATOM_NAME = Si MP = 4 4 4 FORCE_CONSTANTS = READ Well, it works when NDIM=1 1 1, but if I want to put NDIM=2 2 2 - phonopy crashes. What is the correct NDIM for this cell : 1 1 1? What if I have 3x3x3 diamond supercell? The POSCAR looks like: Si 5.46 1 0 0 0 1 0 0 0 1 64 Direct .... Thank you. ```

Showing 1 results of 1