[Pw_forum] (Slightly) different energies based on ordering of atomic positions

[Paolo Giannozzi]

This is what I got on a sp6 (FFT grids are slghtly different, the  
rest should be
the same; I used the most recent version). The final steps of self- 
consistency
are slightly different in the two cases, but the final results are  
the same (and
the same as your second output)

Paolo

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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222