[Wien] Si under strain
Muhammad Sajjad
sajjadpu at gmail.com
Thu Sep 10 12:51:25 CEST 2015
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> 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.
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