[Wien] Si under strain
Muhammad Sajjad
sajjadpu at gmail.com
Thu Sep 10 14:51:36 CEST 2015
It is 216_F-43m
On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad <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> 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.
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