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

[Peter Blaha]

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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