[Wien] lapwdm with ROOT option in case.in2

[Pavel Novak]

Dear Dr. Masao Arai,

I answered you too hastily and I believe now that you are right. The code
should be modified for the ROOT option. On the other hand ROOT is rarely
used now and from what I remember there were problems if the degeneracy of
levels was larger than three.

Regards
Pavel Novak

_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Thu, 28 Jun 2007, Masao ARAI wrote:

> Dear Dr. P Novak,
>
> The simple example is an non-magnetic insulator.
> I calculated cubic SrTiO3 as a test case.
>
> First, I performed SCF calculations with "runsp_lapw".
> (Even though the SrTiO3 is non-magnetic, runsp_lapw is necessary
> for lapwdm analysis.)
>
> Keeping the SCF eigenvectors, I made case.indm for analysis of Ti 3d.
> Then, I performed following steps non-selfconsitently.
>
>    x lapw2 -up
>    x lapw2 -dn
>    x lapwdm -up
>    x lapwdm -dn
>
> For TETRA case, I obtained the following density matrix:
>
>   product Usym*Coupl after densmat
>          0.13610  0.00000  0.00000  0.00000  0.04437
>          0.00000  0.09173  0.00000  0.00000  0.00000
>          0.00000  0.00000  0.18048  0.00000  0.00000
>          0.00000  0.00000  0.00000  0.09173  0.00000
>          0.04437  0.00000  0.00000  0.00000  0.13610
>
>
> This seems to be natural.
> On the other hand, if we change the option to ROOT, I obtained
> the following:
>
>   product Usym*Coupl after densmat
>          0.89133  0.00000  0.00000  0.00000  0.01243
>          0.00000  0.87891  0.00000  0.00000  0.00000
>          0.00000  0.00000  0.90376  0.00000  0.00000
>          0.00000  0.00000  0.00000  0.87891  0.00000
>          0.01243  0.00000  0.00000  0.00000  0.89133
>
> These values are somehow strange because they indicate that
> 3d electrons are mostly filled.
>
> The input and output files for this test case are too large to send to
> this mailing list.
> If Dr. Novak or someone are interested, I can send files to their
> personal addresses.
>
> Best regards,
> --
> NIMS
> Masao Arai
>
>
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