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You need to provide more information:
1. Which subprogram failed, mixer or something else?
2. What line in the subprogram (use appropriate debug/line output
option for Sun)
3. What is in the error output, and the normal output of the subprogram
N.B., the error information does not make sense to m
Most likely, you ran into approximate linear dependency and got
ghostbands in the occupied regions, so that EF dropped into the valence
bands.
It does not make sense to add RLOs for O-p
Am 21.04.2011 13:30, schrieb David Tompsett:
> Dear All,
>
> I have been performing calculations with GGA+U w
I guess the UG says, that this restriction applies ONLY for
spin-polarized systems !!!
Am 22.04.2011 15:12, schrieb ali ghafari:
> Dear Prof. P. Blaha
>
> I applied successfully mbj potential with spin orbit interaction without
> spin-polarized in the ZrTe2 (space group 164) for band structure
>
It refers to the local coordinate system.
2 simple choices:
After the scf cycle and beforex lapw2 -qtl -band, you can change the
local rot.mat. in case.struct to the unit matrix.
Please note: This gives valid results ONLY for ISPLIT=8, i.e. all 3 p
and 5d orbitals are inequivalent.
Do not f
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