Commit e89459a7 authored by Robin Hilgers's avatar Robin Hilgers

PBE delivers now correct off-diagonal elements in FFN case. Convergence is still somewhat poor.

parent 4c9c1f95
......@@ -217,13 +217,13 @@ CONTAINS
ENDDO
ENDDO ! lh
ENDDO ! js
!Rotation to local if needed (Indicated by rotch)
!Makegradients
IF(jspins>2) CALL mkgylm(2, atoms%rmsh(jr, n), thet, nsp, &
ch_tmp, chdr, chdt, chdf, chdrr, chdtt, chdff, chdtf, chdrt, chdrf, grad, kt)
IF(jspins.LE.2)CALL mkgylm(jspins, atoms%rmsh(jr, n), thet, nsp, &
ch_tmp, chdr, chdt, chdf, chdrr, chdtt, chdff, chdtf, chdrt, chdrf, grad, kt)
ENDIF
!Set charge to minimum value
IF (PRESENT(ch)) THEN
WHERE (ABS(ch_tmp(:nsp,:)) < d_15) ch_tmp(:nsp,:) = d_15
......
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