[Wien] C1 space group

Jinjan Ren ren at uni-muenster.de
Fri Mar 14 14:07:01 CET 2014 

Dear Peter Blaha:
           Thank you very much for your email!  What I have done is first xnn,
           x sgroup, select yes to accept the proposed C-centered monoclinic
           structure;  and then x symmetry, copy struct_st, and finally  x
           lstart .
           When I set default -6, yes it show the same as you wrote. But when
           I set the Ry value from -10 to -12, it always show the information
           below.  there is still  CORE electrons leak out of MT-sphere.
Best,
Jinjun Ren


SELECT XCPOT:
  recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: WC-GGA (Wu-Cohen 2006)
               19: PBEsol-GGA (Perdew etal. 2008)
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization
  (between 0.97 and 1.0) to select core state

:WARNING:     0.117  P    CORE electrons leak out of MT-sphere !!!!
:WARNING:     touch .lcore and run scf-cycle with core density superposition
:WARNING:     Or: rerun lstart with lower E-core separation energy





Peter Blaha wrote on 2014-03-14:
> 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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