Positron lifetime in a supercell

structure determination,...

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Positron lifetime in a supercell

Post by robinson2738 » 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)

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