Positron lifetime in a supercell
Posted: Fri Nov 02, 2018 2:42 pm
I am trying to run a calculation for the positron lifetime in a supercell. However, I get the error that all the atoms are located at the same point of the unit cell. Is there anyway to stop it duplicating atoms in symmetries?
I also tried it with the atoms from the unit cell. However, it does duplicate enough atoms for the supercell, so this doesn't work either.
Input variables:
acell 3*5.43 angstrom
rprim 2 0 0
0 2 0
0 0 2
chkprim 0
natom 64
ntypat 1
typat 64*1
znucl 14
xred ... (all 64 atoms positions)
I also tried it with the atoms from the unit cell. However, it does duplicate enough atoms for the supercell, so this doesn't work either.
Input variables:
acell 3*5.43 angstrom
rprim 2 0 0
0 2 0
0 0 2
chkprim 0
natom 64
ntypat 1
typat 64*1
znucl 14
xred ... (all 64 atoms positions)