It is 216_F-43m

On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad <sajja...@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 <gs...@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@computername:~/wiendata/scfmbj$ ls
>> scfmbj.struct
>> username@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.
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
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>> SEARCH the MAILING-LIST at:
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>>
>>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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