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nspin=2 not functional #12

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meisenbach opened this issue Jul 31, 2019 · 2 comments
Open

nspin=2 not functional #12

meisenbach opened this issue Jul 31, 2019 · 2 comments
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@meisenbach
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The spin polarized case (nspin=2) is not yet functional.
Non polarized and non-collinear work fine. (nspin=1 and nspin=3)
One atom Cu test case: (last line of k.out)

nspin=1
27 -3304.864274815518 0.598479 0.000000 0.0000000000

nspin=2
43 -3259.538115852943 2.896768 11.000000 0.0000000000

nspin=3
27 -3304.864274815286 0.598479 0.000000 0.0000000000

@meisenbach meisenbach added the bug Something isn't working label Jul 31, 2019
@meisenbach meisenbach self-assigned this Jul 31, 2019
@meisenbach
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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

@meisenbach
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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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