<div dir="ltr">It is 216_F-43m</div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad <span dir="ltr"><<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Here is the structure file script.</div><div><br></div><div><br></div><div>Title</div><div>F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m</div><div>MODE OF CALC=RELA unit=ang</div><div> 10.263031 10.263031 10.263031 90.000000 90.000000 90.000000</div><div>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 2</div><div>Si NPT= 781 R0=0.00010000 RMT= 2.21 Z: 14.0</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000</div><div> MULT= 1 ISPLIT= 2</div><div>Si NPT= 781 R0=0.00010000 RMT= 2.21 Z: 14.0</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div> 24 NUMBER OF SYMMETRY OPERATIONS</div><div> 1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 1</div><div> 1 0 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 0-1 0 0.00000000</div><div> 2</div><div> 0 1 0 0.00000000</div><div>-1 0 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 3</div><div> 0 0 1 0.00000000</div><div>-1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 4</div><div> 0 1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div>-1 0 0 0.00000000</div><div> 5</div><div> 0 0 1 0.00000000</div><div> 0-1 0 0.00000000</div><div>-1 0 0 0.00000000</div><div> 6</div><div> 0-1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 7</div><div> 0 0-1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 8</div><div>-1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 9</div><div>-1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 0-1 0 0.00000000</div><div> 10</div><div> 0-1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 11</div><div> 0 0-1 0.00000000</div><div> 0-1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 12</div><div> 0 0 1 0.00000000</div><div> 0 1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 13</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 14</div><div>-1 0 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 0 1 0 0.00000000</div><div> 15</div><div>-1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 16</div><div> 0 0 1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 17</div><div> 0 1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 18</div><div> 0 0-1 0.00000000</div><div> 0 1 0 0.00000000</div><div>-1 0 0 0.00000000</div><div> 19</div><div> 0-1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div>-1 0 0 0.00000000</div><div> 20</div><div> 0 0-1 0.00000000</div><div>-1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 21</div><div> 0-1 0 0.00000000</div><div>-1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 22</div><div> 1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 0 1 0 0.00000000</div><div> 23</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 24</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
<div bgcolor="#FFFFFF" text="#000000">
<div>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.<br>
<br>
username@computername:~/wiendata/scfmbj$ ls<br>
scfmbj.struct<br>
username@computername:~/wiendata/scfmbj$ x nn<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about<br>
1.d-5, 20)]<br>
2<br>
DSTMAX: 20.0000000000000 <br>
iix,iiy,iiz 4 4 5
41.0521240000000 <br>
41.0521240000000 51.3151550000000 <br>
<br>
ATOM 1 Si ATOM 2 Si <br>
RMT( 1)=2.21000 AND RMT( 2)=2.21000<br>
SUMS TO 4.42000 LT. NN-DIST= 4.44402<br>
<br>
ATOM 2 Si ATOM 1 Si <br>
RMT( 2)=2.21000 AND RMT( 1)=2.21000<br>
SUMS TO 4.42000 LT. NN-DIST= 4.44402<br>
<font color="#ff0000"> WARNING: Mult not equal. PLEASE CHECK
outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file</font><br>
<br>
NN created a new scfmbj.struct_nn file<br>
NN created a new CASE.STRUCT_NN FILE<br>
0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w<div><div><br>
<br>
On 9/9/2015 8:48 AM, Muhammad Sajjad wrote:<br>
</div></div></div><div><div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear user</div>
<div>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.</div>
<div>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.</div>
<div>In VASP POSCAR is </div>
<div>cubic diamond </div>
<div> 5.50000000000000 </div>
<div> 0.0000000000000000 0.4969432792132343
0.4969432792132343</div>
<div> 0.4969432792132343 0.0000000000000000
0.4969432792132343</div>
<div> 0.4969432792132343 0.4969432792132343
0.0000000000000000</div>
<div> Si</div>
<div> 2</div>
<div>Direct</div>
<div> 0.8750000000000000 0.8750000000000000
0.8750000000000000</div>
0.1250000000000000 0.1250000000000000 0.1250000000000000
<div><br>
</div>
<div>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. </div>
<div>I do not know how to apply strain in POSCAR.</div>
<div>Could you please guide me?</div>
<div><br>
<div>
<div dir="ltr">
<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
</div>
</div>
</div>
</div>
</blockquote>
</div></div></div>
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<br></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br></font></span><span class=""><div><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
</span></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
</div>