[Wien] open shell case [Si and Ge]

[Gavin Abo]

I forgot to apply the Hund's rule, thanks for the correction.

For the O2 atomization, the need for a large c.  Is this due to the bond 
length in that direction and due to WIEN2k having periodic boundary 
conditions [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Schwarz_introduction.pdf 
(slide 4)]?  In other words, if we are interested in an isolated O2 
molecule.  If the periodic spacing is too close, does it cause strong 
coupling (perhaps from the exchange energy) between the atoms?  The 
large c reducing or eliminating this coupling since WIEN2k doesn't have 
a finite boundary condition option?

On 11/3/2017 4:38 AM, chin Sabsu wrote:
> Sorry, it was sent partly my mistake.
> I am repeating here:
>
>
>
>
>
>
> I could manage to calculate Si atomization energy for both sp and 
> without -sp case.
>
> Si_atom_nsp Ene=-1157.44977178 Ry= -15747.912121276 eV
>
> Si_atom_sp Ene= -1157.44961225 Ry= -15747.909950759 eV
>
> So the Si should note be treated as open Shell case. Right?
>
>
> and the Cohesive Energy I obtained is: -8.037453341 eV per f.u.
>
>
>
> But I am not able to run O2 molecule.
>
> Below is my O2 structure.
>
>
> The optimization is still running for last 24 hrs (1 kpont). Only 19 
> scf cycles are completed (13+6)
> min_lapw -j "runsp_lapw -ec 0.00001 -cc 0.00001 -NI"
>
> Please advice me how to treate O2 calculations.
>
>
> I still ahve doubt why for O2 bulk we consider a=b=~10Ang and C=~15Ang
> and for O2 atomization energy a=b=c~12  to ~15 Ang.
>
>
> O2
> B   LATTICE,NONEQUIV.ATOMS:  2 107 I4mm
> MODE OF CALC=RELA unit=ang
>  21.213203 21.213203 40.000000 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT=-2
> O 1        NPT=  781  R0=0.00010000 RMT= 1.1100   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.94293024
>           MULT= 1          ISPLIT=-2
> O 2        NPT=  781  R0=0.00010000 RMT= 1.1100   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    8      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        1
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.00000000
>        2
>  0-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>        3
>  0 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>        4
>  1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.00000000
>        5
> -1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        6
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>        7
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>        8
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