Hi,
You have to look into the d_matrix_so.f90 and see what does it mean this error
message
IF (capel>eps) CALL errore ('d_matrix_so', & 'D_S (j=1/2) for this
symmetry operation is not unitary',isym) ! ! j = 3/2 block !
capel = 0.d0 d32_con(:,:) = conjg(dyj32 (:,:,isym)) DO m = 1, 4
DO n = 1, 4 capel = capel + & abs( ZDOTU(4, d32_con(1,m),
1, dyj32(1,n,isym), 1) - delta(m,n) )**2 ENDDO ENDDO
Best,
Ali
Date: Fri, 1 Feb 2013 17:05:10 -0500
From: [email protected]
To: pw_forum at pwscf.org
Subject: [Pw_forum] QUESTION ABOUT PDOS
Hello,I have a question about running PDOS. When I activate the spin orbit
there is this error message coming up: "D_S (j=1/2)for this symmetry operation
is not unitary". However, it works nicely when there is no spin orbit. I
appreciate if you guide me through this. Thanks.
Regards,M. Salehi.
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