[Wien] Fwd: Problem when running LSDA + U

[Stefaan Cottenier]

Might not be connected to your current problem (which is probably due  
to some mistake you make in the sequence of steps, hard to say what),  
but your values for U look weird for Fe and Cr:

>    1.56 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and
>    0.61 0.00        U J

wien2k needs U in Ry, are you sure the values you get from that  
reference are not in eV?

Stefaan




Quoting swarup saha <saha18swarup at gmail.com>:

> Dear Souraya,
>                      When I check the file then case.dmatup and
> case.dmatdnfile has no data and for
> running LSDA + U this file is necessary. I checked also other posible way
> but it is not creating . I run both serially and parallel way. But its not
> working .
>       Can you help me.
>
>     Swarup
>
>
>
>
>
> ---------- Forwarded message ----------
> From: Souraya GOUMRI-SAID <goumri-said at univ-paris12.fr>
> Date: Jun 18, 2007 7:44 PM
> Subject: [Wien] Problem when running LSDA + U
> To: wien at zeus.theochem.tuwien.ac.at
>
> Dear Saha,
>
> I have examined you input files case.inorbc and case.indmc.  The intrduced
> data about orbitals and atoms are correct.
>
> You have two solutions :
>
> 1- Try in the bigining to use only case.inorb and case.indm ( without c)
>
> 2- If you still have the same pb, try to run you LDA+U calculation without -
> p. Sometimes parallel running doesn't work with AFM and LDA+U calculations.
>
>
> I hope it will hel you,
>
> regards,
> souraya,
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> Wien at zeus.theochem.tuwien.ac.at
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-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
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B-3001 Leuven (Belgium)

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