subject:"\[Wien\] Si under strain"

Re: [Wien] Si under strain

2015-09-10 Thread Muhammad Sajjad

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 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
   4
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
   5
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
   6
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
   7
 0 0-1 0.
 1 0 0 0.
 0-1 0 0.
   8
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   9
-1 0 0 0.
 0 0 1 0.
 0-1 0 0.
  10
 0-1 0 0.
 0 0-1 0.
 1 0 0 0.
  11
 0 0-1 0.
 0-1 0 0.
 1 0 0 0.
  12
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  13
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
  14
-1 0 0 0.
 0 0-1 0.
 0 1 0 0.
  15
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  16
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
  17
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  18
 0 0-1 0.
 0 1 0 0.
-1 0 0 0.
  19
 0-1 0 0.
 0 0 1 0.
-1 0 0 0.
  20
 0 0-1 0.
-1 0 0 0.
 0 1 0 0.
  21
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  22
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  23
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  24


On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo  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:   20.0
>  iix,iiy,iiz   4   4   5   41.052124000
>41.05212400051.315155000
>
> 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
>5.50
>  0.0.49694327921323430.4969432792132343
>  0.49694327921323430.0.4969432792132343
>  0.49694327921323430.49694327921323430.
>Si
>  2
> Direct
>   0.8750  0.8750  0.8750
>   0.1250  0.1250  0.1250
>
> 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
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
>

Re: [Wien] Si under strain

2015-09-10 Thread Fecher, Gerhard

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@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 
<sajja...@gmail.com<mailto: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 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
   4
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
   5
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
   6
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
   7
 0 0-1 0.
 1 0 0 0.
 0-1 0 0.
   8
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   9
-1 0 0 0.
 0 0 1 0.
 0-1 0 0.
  10
 0-1 0 0.
 0 0-1 0.
 1 0 0 0.
  11
 0 0-1 0.
 0-1 0 0.
 1 0 0 0.
  12
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  13
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
  14
-1 0 0 0.
 0 0-1 0.
 0 1 0 0.
  15
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  16
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
  17
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  18
 0 0-1 0.
 0 1 0 0.
-1 0 0 0.
  19
 0-1 0 0.
 0 0 1 0.
-1 0 0 0.
  20
 0 0-1 0.
-1 0 0 0.
 0 1 0 0.
  21
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  22
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  23
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  24


On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo 
<gs...@crimson.ua.edu<mailto: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:   20.0
 iix,iiy,iiz   4   4   5   41.052124000
   41.05212400051.315155000

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 
t

Re: [Wien] Si under strain

2015-09-10 Thread Muhammad Sajjad

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 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 4  ISPLIT= 8
ATOM  -1:X= 0. Y=0.2500 Z=0.2500
ATOM  -1:X= 0.2500 Y=0.2500 Z=0.
ATOM  -1:X= 0.2500 Y=0. Z=0.2500
Si NPT=  781  R0=0.0001 RMT=1.8000   Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   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 <fec...@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-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@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 <sajja...@gmail.com
> <mailto: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 90.00 90.00 90.00
> ATOM   1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 2
> Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
>   MULT= 1  ISPLIT= 2
> Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>   24  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>1
>  1 0 0 0.
>  0 0-1 0.
>  0-1 0 0.
>2
>  0 1 0 0.
> -1 0 0 0.
>  0 0-1 0.
>3
>  0 0 1 0.
> -1 0 0 0.
>  0-1 0 0.
>4
>  0 1 0 0.
>  0 0-1 0.
> -1 0 0 0.
>5
>  0 0 1 0.
>  0-1 0 0.
> -1 0 0 0.
>6
>  0-1 0 0.
>  1 0 0 0.
>  0 0-1 0.
>7
>  0 0-1 0.
>  1 0 0 0.
>  0-1 0 0.
>8
> -1 0 0 0.
>  0 1 0 0.
>  0 0-1 0.
>9
> -1 0 0 0.
>  0 0 1 0.
>  0-1 0 0.
>   10
>  0-1 0 0.
>  0 0-1 0.
>  1 0 0 0.
>   11
>  0 0-1 0.
>  0-1 0 0.
>  1 0 0 0.
>   12
>  0 0 1 0.
>  0 1 0 0.
>  1 0 0 0.
>   13
>  0 1 0 0.
>  0 0 1 0.
>  1 0 0 0.
>   14
> -1 0 0 0.
>  0 0-1 0.
>  0 1 0 0.
>   15
> -1 0 0 0.
>  0-1 0 0.
>  0 0 1 0.
>   16
>  0 0 1 0.
>  1 0 0 0.
>  0 1 0 0.
>   17
>  0 1 0 0.
>  1 0 0 0.
>  0 0 1 0.
>   18
>  0 0-1 0.
>  0 1 0 0.
> -1 0 0 0.
>   19
>  0-1 0 0.
>  0 0 1 0.
> -1 0 0 0.
>   20
>  0 0-1 0.
> -1 0 0 0.
>  0 1 0 0.
>   21
>  0-1 0 0.
> -1 0 0 0.
>  0 0 1 0.
>   22
>  1 0 0 0.
>  0 0 1 0.
>  0 1 0 0.000

Re: [Wien] Si under strain

2015-09-10 Thread Fecher, Gerhard

what is the space group of the diamond structure ?

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Donnerstag, 10. September 2015 12:51
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Si under strain

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 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
   4
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
   5
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
   6
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
   7
 0 0-1 0.
 1 0 0 0.
 0-1 0 0.
   8
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   9
-1 0 0 0.
 0 0 1 0.
 0-1 0 0.
  10
 0-1 0 0.
 0 0-1 0.
 1 0 0 0.
  11
 0 0-1 0.
 0-1 0 0.
 1 0 0 0.
  12
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  13
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
  14
-1 0 0 0.
 0 0-1 0.
 0 1 0 0.
  15
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  16
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
  17
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  18
 0 0-1 0.
 0 1 0 0.
-1 0 0 0.
  19
 0-1 0 0.
 0 0 1 0.
-1 0 0 0.
  20
 0 0-1 0.
-1 0 0 0.
 0 1 0 0.
  21
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  22
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  23
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  24


On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo 
<gs...@crimson.ua.edu<mailto: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:   20.0
 iix,iiy,iiz   4   4   5   41.052124000
   41.05212400051.315155000

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
   5.50
 0.0.49694327921323430.4969432792132343
 0.49694327921323430.0.4969432792132343
 0.496943

Re: [Wien] Si under strain

2015-09-10 Thread Muhammad Sajjad

It is 216_F-43m

On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad  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 90.00 90.00 90.00
> ATOM   1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 2
> Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
>   MULT= 1  ISPLIT= 2
> Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>   24  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>1
>  1 0 0 0.
>  0 0-1 0.
>  0-1 0 0.
>2
>  0 1 0 0.
> -1 0 0 0.
>  0 0-1 0.
>3
>  0 0 1 0.
> -1 0 0 0.
>  0-1 0 0.
>4
>  0 1 0 0.
>  0 0-1 0.
> -1 0 0 0.
>5
>  0 0 1 0.
>  0-1 0 0.
> -1 0 0 0.
>6
>  0-1 0 0.
>  1 0 0 0.
>  0 0-1 0.
>7
>  0 0-1 0.
>  1 0 0 0.
>  0-1 0 0.
>8
> -1 0 0 0.
>  0 1 0 0.
>  0 0-1 0.
>9
> -1 0 0 0.
>  0 0 1 0.
>  0-1 0 0.
>   10
>  0-1 0 0.
>  0 0-1 0.
>  1 0 0 0.
>   11
>  0 0-1 0.
>  0-1 0 0.
>  1 0 0 0.
>   12
>  0 0 1 0.
>  0 1 0 0.
>  1 0 0 0.
>   13
>  0 1 0 0.
>  0 0 1 0.
>  1 0 0 0.
>   14
> -1 0 0 0.
>  0 0-1 0.
>  0 1 0 0.
>   15
> -1 0 0 0.
>  0-1 0 0.
>  0 0 1 0.
>   16
>  0 0 1 0.
>  1 0 0 0.
>  0 1 0 0.
>   17
>  0 1 0 0.
>  1 0 0 0.
>  0 0 1 0.
>   18
>  0 0-1 0.
>  0 1 0 0.
> -1 0 0 0.
>   19
>  0-1 0 0.
>  0 0 1 0.
> -1 0 0 0.
>   20
>  0 0-1 0.
> -1 0 0 0.
>  0 1 0 0.
>   21
>  0-1 0 0.
> -1 0 0 0.
>  0 0 1 0.
>   22
>  1 0 0 0.
>  0 0 1 0.
>  0 1 0 0.
>   23
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>   24
>
>
> On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo  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:   20.0
>>  iix,iiy,iiz   4   4   5   41.052124000
>>41.05212400051.315155000
>>
>> 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
>>5.50
>>  0.0.49694327921323430.4969432792132343
>>  0.49694327921323430.0.4969432792132343
>>  0.49694327921323430.49694327921323430.
>>Si
>>  2
>> Direct
>>   0.8750  0.8750  0.8750
>>   0.1250  0.1250  0.1250
>>
>> 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

Re: [Wien] Si under strain

2015-09-10 Thread Gavin Abo


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02749.html

On 9/10/2015 7:33 AM, Muhammad Sajjad wrote:
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 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 4  ISPLIT= 8
ATOM  -1:X= 0. Y=0.2500 Z=0.2500
ATOM  -1:X= 0.2500 Y=0.2500 Z=0.
ATOM  -1:X= 0.2500 Y=0. Z=0.2500
Si NPT=  781  R0=0.0001 RMT=1.8000   Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   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?

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Re: [Wien] Si under strain

2015-09-10 Thread Fecher, Gerhard

Gavin you are right,
I still use it as an example on how to make Si a metal.

Seems nowadys symmetry is not teached anymore :-((

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo 
[gs...@crimson.ua.edu]
Gesendet: Donnerstag, 10. September 2015 16:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Si under strain

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02749.html

On 9/10/2015 7:33 AM, Muhammad Sajjad wrote:
> 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 90.00 90.00 90.00
> ATOM  -1: X=0. Y=0. Z=0.
>   MULT= 4  ISPLIT= 8
> ATOM  -1:X= 0. Y=0.2500 Z=0.2500
> ATOM  -1:X= 0.2500 Y=0.2500 Z=0.
> ATOM  -1:X= 0.2500 Y=0. Z=0.2500
> Si NPT=  781  R0=0.0001 RMT=1.8000   Z: 14.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>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?
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Re: [Wien] Si under strain

2015-09-10 Thread Fecher, Gerhard

and your strained lattice with (a =5.49 , b= 5.43 , c = 5.38)  is tetragonal 
and also not F -43m which is cubic, isn't it ?

I guess you should find something in space group I 4_1/AMD (141), but it's your 
work to figure out how and why.

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Donnerstag, 10. September 2015 15:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Si under strain

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 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 4  ISPLIT= 8
ATOM  -1:X= 0. Y=0.2500 Z=0.2500
ATOM  -1:X= 0.2500 Y=0.2500 Z=0.
ATOM  -1:X= 0.2500 Y=0. Z=0.2500
Si NPT=  781  R0=0.0001 RMT=1.8000   Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   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 
<fec...@uni-mainz.de<mailto:fec...@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Muhammad Sajjad [sajja...@gmail.com<mailto:sajja...@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 
<sajja...@gmail.com<mailto:sajja...@gmail.com><mailto:sajja...@gmail.com<mailto: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 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
   4
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
   5
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
   6
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
   7
 0 0-1 0.
 1 0 0 0.
 0-1 0 0.
   8
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   9
-1 0 0 0.
 0 0 1 0.
 0-1 0 0.
  10
 0-1 0 0.
 0 0-1 0.
 1 0 0 0.
  11
 0 0-1 0.
 0-1 0 0.
 1 0 0 0.
  12
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  13
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
  14
-1 0 0 0.
 0 0-1 0.
 0 1 0 0.
  15
-1 0 0

[Wien] Si under strain

2015-09-09 Thread Muhammad Sajjad

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
   5.50
 0.0.49694327921323430.4969432792132343
 0.49694327921323430.0.4969432792132343
 0.49694327921323430.49694327921323430.
   Si
 2
Direct
  0.8750  0.8750  0.8750
  0.1250  0.1250  0.1250

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.


TEST.struct
Description: Binary data


scfmbj.struct
Description: Binary data
___
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Re: [Wien] Si under strain

2015-09-09 Thread Gavin Abo

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:   20.0
 iix,iiy,iiz   4   4   5 41.052124000
   41.05212400051.315155000

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
   5.50
 0.0.4969432792132343  0.4969432792132343
 0.49694327921323430.  0.4969432792132343
 0.49694327921323430.4969432792132343  0.
   Si
 2
Direct
  0.8750  0.8750  0.8750
  0.1250  0.1250  0.1250

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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