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<div class="moz-cite-prefix">sgroup gives me space group 194 for
your structure. You just need to select the general lattice H and
remove the special labels (that indicate to WIEN2k that atoms
should be non-equivalent [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/faq/supercells.html">http://www.wien2k.at/reg_user/faq/supercells.html</a> ]):<br>
<br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
ls<br>
GaS-vdw.struct<br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
x sgroup<br>
<font color="#666666">0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w</font><br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
grep "name of space group" *.outputsgroup<br>
<font color="#666666">Number and name of space group: 156 (P 3 m
1)</font> <= sgroup finds 156 (because special labels were
used to force equivalent atoms as non-equivalent atoms)<br>
<br>
Struct file with space group 194 and special labels:<br>
<br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "2p" GaS-vdw.struct<br>
H LATTICE,NONEQUIV.ATOMS: 8
194_P63/mmc <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "7p" GaS-vdw.struct<br>
Ga1 NPT= 781 R0=0.00005000 RMT= 2.2600 Z:
31.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "13p" GaS-vdw.struct<br>
Ga2 NPT= 781 R0=0.00005000 RMT= 2.2600 Z:
31.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "19p" GaS-vdw.struct<br>
Ga3 NPT= 781 R0=0.00005000 RMT= 2.2600 Z:
31.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "25p" GaS-vdw.struct<br>
Ga4 NPT= 781 R0=0.00005000 RMT= 2.2600 Z:
31.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "31p" GaS-vdw.struct<br>
S 5 NPT= 781 R0=0.00010000 RMT= 1.9700 Z:
16.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "37p" GaS-vdw.struct<br>
S 6 NPT= 781 R0=0.00010000 RMT= 1.9700 Z:
16.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "43p" GaS-vdw.struct<br>
S 7 NPT= 781 R0=0.00010000 RMT= 1.9700 Z:
16.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "49p" GaS-vdw.struct<br>
S 8 NPT= 781 R0=0.00010000 RMT= 1.9700 Z: 16.0
<br>
<br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
gedit GaS-vdw.struct<br>
<br>
Struct file with general H lattice (space group 194 removed) and
no special labels:<br>
<br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "2p" GaS-vdw.struct<br>
H LATTICE,NONEQUIV.ATOMS:
8 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "7p" GaS-vdw.struct<br>
Ga NPT= 781 R0=0.00005000 RMT= 2.2600 Z:
31.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "13p" GaS-vdw.struct<br>
Ga NPT= 781 R0=0.00005000 RMT= 2.2600 Z:
31.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "19p" GaS-vdw.struct<br>
Ga NPT= 781 R0=0.00005000 RMT= 2.2600 Z:
31.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$ </font>sed
-n "25p" GaS-vdw.struct<br>
Ga NPT= 781 R0=0.00005000 RMT= 2.2600 Z:
31.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "31p" GaS-vdw.struct<br>
S NPT= 781 R0=0.00010000 RMT= 1.9700 Z:
16.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "37p" GaS-vdw.struct<br>
S NPT= 781 R0=0.00010000 RMT= 1.9700 Z:
16.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "43p" GaS-vdw.struct<br>
S NPT= 781 R0=0.00010000 RMT= 1.9700 Z:
16.0 <br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
sed -n "49p" GaS-vdw.struct<br>
S NPT= 781 R0=0.00010000 RMT= 1.9700 Z:
16.0 <br>
<br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
x nn<br>
<font color="#666666"> specify nn-bondlength factor: (usually=2)
[and optionally dlimit, dstmax (about<br>
1.d-5, 20)]</font><br>
2<br>
<font color="#666666">...<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
<br>
NN created a new GaS-vdw.struct_nn file<br>
NN created a new CASE.STRUCT_NN FILE<br>
0.0u 0.0s 0:00.73 5.4% 0+0k 0+128io 0pf+0w</font><br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
cp GaS-vdw.struct_nn GaS-vdw.struct<br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
x sgroup<br>
<font color="#666666">0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w</font><br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
cp GaS-vdw.struct_sgroup GaS-vdw.struct<br>
<font color="#666666">username@computername:~/wiendata/GaS-vdw$</font>
grep "name of space group" *.outputsgroup<br>
<font color="#666666">Number and name of space group: 194 (P 63/m
m c)</font> <= sgroup finds 194<br>
<br>
On 3/18/2016 11:28 AM, Osama Yassin wrote:<br>
</div>
<blockquote
cite="mid:CAJ3eD_nB82MkshaL_wUupczR28wZRx+cOv5vkhMsgE8fXkpm2g@mail.gmail.com"
type="cite">
<div dir="ltr">
<div class="gmail_default"
style="font-family:garamond,serif;font-size:large">Dear Prof
Blaha<br>
<br>
</div>
<div class="gmail_default"
style="font-family:garamond,serif;font-size:large">I have a
question related to the symmery of the lattice of GaS. It is
reoprted that GaS has a hexagonal crystal structure with space
group P63mmc (No. 194). Both the Ga and S atoms ocuupy the 4f
site. However, the sgroup of the Wien2k determines the
structure to be in space group P3m1 (156).<br>
<br>
I igonred the proposed structure but why it is not detecting
the space group P63mmc?.<br>
<br>
</div>
<div class="gmail_default"
style="font-family:garamond,serif;font-size:large">Tha
structure file is attached.<br>
<br>
</div>
<div class="gmail_default"
style="font-family:garamond,serif;font-size:large">Best wishes<br>
<br>
</div>
<div class="gmail_default"
style="font-family:garamond,serif;font-size:large">O A Yassin<br>
</div>
</div>
</blockquote>
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