Comments (2)
meisenbach
commented on August 17, 2024
Cu test case seems to work for nspin=1,2,3.
Fe for nspin=2 still gives wrong result:
see k.out:
nspin=2
3 212032.839902905107 -535.176085 0.000000 3.6296265420
nspin=3
3 -5082.168875113460 0.695406 2.377591 0.0000937928
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meisenbach
commented on August 17, 2024
after August 2 fix:
nspin=2:
3 -5082.064139956775 0.716173 2.430205 0.0011603505
reasonable result, but the discrepancy between nspin=2 and nspin=3 is still too large.
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