[Wien] C1 space group

Jinjan Ren ren at uni-muenster.de
Fri Mar 14 17:40:29 CET 2014 

Dear Peter Blaha:
             My setrmt is Ga(1.86), P(1.28) and O(1.42).
the distance is consistent with that in ICSD.
since in the wien2k there is no C1c1 space group, I exchanged all the
parameters tween b and c. And press yes in the x sgroup to take the C1c1 space
group.  By take any vale from -6 to 12, there is still core electron leaking
out.
Best,
Jinjun






Peter Blaha wrote on 2014-03-14:
> What are your sphere sizes.

> I got from my setrmt (and your cif): Ga(1.9), P(1.31) and O(1.45).

> I have not checked if the distances are ok. P-O distances can be
> pretty
> small, but in any case you should compare the distances listet in
> case.outputnn with distances in the ICSD (or in published papers).

> Another remark: If everything else is ok, this is only a "warning",
> and
> the automatic setup will "touch .lcore" and perform a core-density
> superposition during scf, which should be fine for low lying states
> and
> small spheres (note, for a very accurate description of such deep
> semicore states one would need anyway a VERY large RKMAX).



> On 03/14/2014 02:07 PM, Jinjan Ren wrote:
> >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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> >>>ml


> >>--

> >>                                     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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> --

>                                      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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