[Pw_forum] QUESTION ABOUT PDOS

[Ali KACHMAR]

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: salehi.maryam67 at gmail.com
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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