An alternative approach (not well documented in UG, perhaps not
documented at all) with lstart is to use a number between 0.97 and 1.0
rather than an energy, e.g.
x lstart
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
19
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
.99
LSTART ENDS
I use this sometimes, then look in case.outputst, case.in1_st to see
which states have gone into the core.
On Fri, Mar 14, 2014 at 8:07 AM, Jinjan Ren <r...@uni-muenster.de> 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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>> >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.ht
>> >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: bl...@theochem.tuwien.ac.at WWW:
>> http://info.tuwien.ac.at/theochem/
>> ---------------------------------------------------------------------
>> -----
>> _______________________________________________
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>> l
> _______________________________________________
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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