[Pw_forum] problem in nmr calculation

Jones Tsz-Kai Wan jwan at phy.cuhk.edu.hk
Mon Nov 23 17:58:58 CET 2009


Dear gipaw users,

I encountered the following error during nmr calculation:

------------------------------------------------------------------------
     Computing the magnetic susceptibility     isolve=0    ethr=0.1000E-09
     k-point #    1 of    26      pool #  1
     k-point #    2 of    26      pool #  1
     k-point #    3 of    26      pool #  1
     k-point #    4 of    26      pool #  1
     k-point #    5 of    26      pool #  1
     k-point #    6 of    26      pool #  1
     k-point #    7 of    26      pool #  1
     k-point #    8 of    26      pool #  1
     k-point #    9 of    26      pool #  1
     k-point #   10 of    26      pool #  1
     ATTENTION: ik=  10  ibnd= 20  eigenvalues differ too much!
        19.9838     19.4785
     ATTENTION: ik=  10  ibnd= 20  eigenvalues differ too much!
        19.9838     19.4793
     ATTENTION: ik=  10  ibnd= 20  eigenvalues differ too much!
        19.9838     19.4793
     ATTENTION: ik=  10  ibnd= 20  eigenvalues differ too much!
        19.9838     19.4793
     ATTENTION: ik=  10  ibnd= 20  eigenvalues differ too much!
        19.9838     19.4793
     ATTENTION: ik=  10  ibnd= 20  eigenvalues differ too much!
        19.9838     19.4793
     ATTENTION: ik=  10  ibnd= 20  eigenvalues differ too much!
        19.9838     19.4793
------------------------------------------------------------------------

What is the reason of this and how can I avoid this?

-- 
Best regards,

		Jones

-------------------------------------------
All work and no play makes Jones a dull boy



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