[Wien] C1 space group

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Mar 14 15:23:55 CET 2014 

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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>
>
>> --
>
>>                                       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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