[Wien] C1 space group

[Peter Blaha]

I hope that  after

x cif2struct

you run

setrmt case; copied the new struct file and

x sgroup

accepting the proposed C-centered monoclinic structure.

instgen

Then try:   x lstart

when you specify  -13.5 Ry   it does not continue, but repeats the 
question again, because lstart thinks this is an input error.
So you can't run lstart with -13.5 Ry.

When you run with the default -6 it tells you (among others ...):

:WARNING:     ORBITAL:  3S    -10.873   -10.872     for Ga
:WARNING:     ORBITAL:  3P*    -7.433    -7.432
:WARNING:     ORBITAL:  3P     -7.167    -7.165
and
:WARNING:     ORBITAL:  2P*    -9.172    -9.141     for P
:WARNING:     ORBITAL:  2P     -9.104    -9.074

So "natural" energies are either -8.0 (only Ga 3p), -10. (also P 2p) or 
-11. (also Ga 3s).

And -10. or -11. does not give any leakage.


On 03/14/2014 10:40 AM, Jinjan Ren wrote:
> Dear Wien2k user:
>    When I set the Ry value from -6 to -13.5 in the wien2k
>    calculation of Ga(PO3)3, there is always CORE electrons leak out
>    of MT-sphere. The .in1_st file is below. And the structure file
>    is enclosed. since in the space group of wien2k, there is no C1c1(9), I
>    select Bb(9), and exchange all the values of a and c axis (including the a,
>    c and the angle alfa, gamma in cell and the atomic parameters),  . Thanks a
>    lot!
> Best,
> Jinjun
>
>
>
>
>
>   7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>    0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   1 0.30 0.000 CONT 1
>   1 -6.87 0.001 STOP 1
>   2 -1.09 0.002 CONT 1
>   2 0.30 0.000 CONT 1
>   0 0.30 0.000 CONT 1
>    0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   1 0.30 0.000 CONT 1
>   1 -6.87 0.001 STOP 1
>   2 -1.09 0.002 CONT 1
>   2 0.30 0.000 CONT 1
>   0 0.30 0.000 CONT 1
>    0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   1 0.30 0.000 CONT 1
>   1 -6.87 0.001 STOP 1
>   2 -1.09 0.002 CONT 1
>   2 0.30 0.000 CONT 1
>   0 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -0.79 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -0.79 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -0.79 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -0.79 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -0.79 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -0.79 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -0.79 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -0.79 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -0.79 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
>    0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0 -1.55 0.002 CONT 1
>   0 0.30 0.000 CONT 1
>   1 0.30 0.000 CONT 1
> K-VECTORS FROM UNIT:4 -11.0 1.5 1061 emin / de (emax=Ef+de) / nband
>
>
>
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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
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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