[Wien] Si under strain
Muhammad Sajjad
sajjadpu at gmail.com
Thu Sep 10 15:33:07 CEST 2015
Actually I downloaded structure from COD base. So you are write its space
group is fd3m and structure is Title
F LATTICE,NONEQUIV.ATOMS: 1 227_Fd-3m
MODE OF CALC=RELA unit=ang
10.263031 10.263031 10.263031 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 8
ATOM -1:X= 0.00000000 Y=0.25000000 Z=0.25000000
ATOM -1:X= 0.25000000 Y=0.25000000 Z=0.00000000
ATOM -1:X= 0.25000000 Y=0.00000000 Z=0.25000000
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS .
But strain application ((a =5.49 , b= 5.43 , c = 5.38)) does not allow
fd-3m, definitely symmetry changed. If is make it primitive, it will be ok
or not?
On Thu, Sep 10, 2015 at 4:24 PM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:
> Then
> https://www.webelements.com/silicon/crystal_structure.html
> is wrong !
>
> Before you start calculations you should know the crystal structure very
> well and you should know about symmetry and space groups.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajjadpu at gmail.com]
> Gesendet: Donnerstag, 10. September 2015 14:51
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Si under strain
>
> It is 216_F-43m
>
> On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad <sajjadpu at gmail.com
> <mailto:sajjadpu at gmail.com>> wrote:
> Here is the structure file script.
>
>
> Title
> F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m
> MODE OF CALC=RELA unit=ang
> 10.263031 10.263031 10.263031 90.000000 90.000000 90.000000
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 2
> Si NPT= 781 R0=0.00010000 RMT= 2.21 Z: 14.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000
> MULT= 1 ISPLIT= 2
> Si NPT= 781 R0=0.00010000 RMT= 2.21 Z: 14.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 24 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 1
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> 2
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 3
> 0 0 1 0.00000000
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 4
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 5
> 0 0 1 0.00000000
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 6
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 7
> 0 0-1 0.00000000
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 8
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 9
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 0-1 0 0.00000000
> 10
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 1 0 0 0.00000000
> 11
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 12
> 0 0 1 0.00000000
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 13
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 14
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 0 1 0 0.00000000
> 15
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 16
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 17
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 18
> 0 0-1 0.00000000
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 19
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> -1 0 0 0.00000000
> 20
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 21
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 22
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 0 1 0 0.00000000
> 23
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 24
>
>
> On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo <gsabo at crimson.ua.edu<mailto:
> gsabo at crimson.ua.edu>> wrote:
> Did you send the wrong scfmbj.struct? At least for me, "x nn" of WIEN2k
> 14.2 gives WARNINGS that the struct file is not okay.
>
> username at computername:~/wiendata/scfmbj$ ls
> scfmbj.struct
> username at computername:~/wiendata/scfmbj$ x nn
> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about
> 1.d-5, 20)]
> 2
> DSTMAX: 20.0000000000000
> iix,iiy,iiz 4 4 5 41.0521240000000
> 41.0521240000000 51.3151550000000
>
> ATOM 1 Si ATOM 2 Si
> RMT( 1)=2.21000 AND RMT( 2)=2.21000
> SUMS TO 4.42000 LT. NN-DIST= 4.44402
>
> ATOM 2 Si ATOM 1 Si
> RMT( 2)=2.21000 AND RMT( 1)=2.21000
> SUMS TO 4.42000 LT. NN-DIST= 4.44402
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>
> NN created a new scfmbj.struct_nn file
> NN created a new CASE.STRUCT_NN FILE
> 0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w
>
>
> On 9/9/2015 8:48 AM, Muhammad Sajjad wrote:
> Dear user
> I computed Si BS for the structure (scfmbj.struct) attached herewith. When
> I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group
> 1_P1). WIth this group calculations does not run every times QTLB error
> appears and I have done my best to apply each solution for it.
> Secondly I got structure from wien2k examples. That works fine but when
> strain is applied then it behaves as a metal. Though this work has been
> done many times but I can not find my solution. I found VASP study but not
> wien2k study.
> In VASP POSCAR is
> cubic diamond
> 5.50000000000000
> 0.0000000000000000 0.4969432792132343 0.4969432792132343
> 0.4969432792132343 0.0000000000000000 0.4969432792132343
> 0.4969432792132343 0.4969432792132343 0.0000000000000000
> Si
> 2
> Direct
> 0.8750000000000000 0.8750000000000000 0.8750000000000000
> 0.1250000000000000 0.1250000000000000 0.1250000000000000
>
> I changed this POSCAR to cif and used for wien2k (structure is attached
> TEST.struct) , then BS is correct, but after application of strain (1%)
> again it becomes metal.
> I do not know how to apply strain in POSCAR.
> Could you please guide me?
>
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
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>
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>
--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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