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

[Peter Blaha]

Sorry, I misinterpreted case.insp and case.inst, because I did not 
understand your message.

In you second email you gave enough information, so that I can 
understand what you are doing.

For a bandstructure plot you MUST NOT use :FER from case.scf2up (usually 
also not from dn) because most likely you also run x lapw2 -qtl -band 
-up. This leads to a wrong EF, because it is for a k-mesh along the 
high-symmetry lines and not a regular k-mesh in the BZ.

You must use the one from test.scf.


On 01/03/2018 01:12 PM, fatima DFT wrote:
> 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 <mailto: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
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>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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