[Wien] Fwd: case.insp for -sp case

[fatima DFT]

Thank you Sir,
I want to calculate band structure of the ferromagnetic case and for that,
I did grep :FER on the terminal and got below :FER to put it in test.insp
file:

test.scf::FER  : F E R M I - ENERGY(TETRAH.M.)=   0.3350273603      >>
TETRAH.M.   should be tetrahedron method as far as I know.
test.scf2dn::FER  : F E R M I - ENERGY(TETRAH.M.)=   0.3350273603
test.scf2up::FER  : F E R M I - ENERGY           =   0.3352399683

On w2web, I am getting only two :FER (on first and last two rows) and there
is no :FER for -dn (middle row) whether I do it is for -up or -dn spin on
w2web.

So this made me curious (to verify terminal :FER and :FER from w2web) for a
confirmation from the forum whether I need to use both :FER of only :FER
from the 1st row is enough?.


I changed RKMAX from 8 to 6.5 for a test purpose after 1st cycle and
changed nothing else.

Is it now clear for understanding?




On Wed, Jan 3, 2018 at 4:45 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> What does it have to do with case.insp ?????
>
> case.inst only provides a definition of a "starting density".
>
> Then you do your scf cycle.
>
> Did you change case.in2 during the scf cycles ? I'm not sure I understand
> why you have (TETRAH.M.) not in all cases ?
>
> In any case, look into the files, if something is unclear, not just doing
> a grep. There might be additional information and such situations may occur
> for a half-magnetic ferromagnet.
>
>
> On 01/03/2018 11:11 AM, fatima DFT wrote:
>
>>
>> Dear Users,
>>
>> I have a small doubt about the creation of case.insp.
>>
>> on the terminal, I am getting below three :FER
>>
>> test.scf::FER  : F E R M I - ENERGY(TETRAH.M.)=   0.3350273603
>> test.scf2dn::FER  : F E R M I - ENERGY(TETRAH.M.)=   0.3350273603
>> test.scf2up::FER  : F E R M I - ENERGY           =   0.3352399683
>>
>>
>>
>> Should I make two case.insp for -up and -dn case as fermi for both is not
>> same???
>>
>> or I simply take :FER  given in first row:  0.3350273603   for both
>> cases??
>>
>>
>>
>> Thanks and regards
>>
>>
>> Fatima
>>
>>
>>
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>>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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