[Wien] lapwdm with ROOT option in case.in2

[Masao ARAI]

Dear Dr. P. Novak,

Thank you for your reply.

I will be careful about the ROOT option.
(For older version of WIEN2k, the "Fermi energy" was sometimes located 
at conduction
band bottom for insulators. In such case, I performed the SCF iterations 
with the ROOT
option to relocate the "Fermi energy" at valence band top. The current 
version of WIEN2k
does not require such "technique".)

I would like to thank you and all other developers of WIEN2k
for continuous improvements.

Best regards,

--
NIMS
Masao Arai


> 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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>>
>>     
>
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