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 [
http://www.wien2k.at/reg_user/faq/supercells.html ]):
username@computername:~/wiendata/GaS-vdw$ ls
GaS-vdw.struct
username@computername:~/wiendata/GaS-vdw$ x sgroup
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
username@computername:~/wiendata/GaS-vdw$ grep "name of space group"
*.outputsgroup
Number and name of space group: 156 (P 3 m 1) <= sgroup finds 156
(because special labels were used to force equivalent atoms as
non-equivalent atoms)
Struct file with space group 194 and special labels:
username@computername:~/wiendata/GaS-vdw$ sed -n "2p" GaS-vdw.struct
H LATTICE,NONEQUIV.ATOMS: 8 194_P63/mmc
username@computername:~/wiendata/GaS-vdw$ sed -n "7p" GaS-vdw.struct
Ga1NPT= 781 R0=0.5000 RMT=2.2600 Z: 31.0
username@computername:~/wiendata/GaS-vdw$ sed -n "13p" GaS-vdw.struct
Ga2NPT= 781 R0=0.5000 RMT=2.2600 Z: 31.0
username@computername:~/wiendata/GaS-vdw$ sed -n "19p" GaS-vdw.struct
Ga3NPT= 781 R0=0.5000 RMT=2.2600 Z: 31.0
username@computername:~/wiendata/GaS-vdw$ sed -n "25p" GaS-vdw.struct
Ga4NPT= 781 R0=0.5000 RMT=2.2600 Z: 31.0
username@computername:~/wiendata/GaS-vdw$ sed -n "31p" GaS-vdw.struct
S 5NPT= 781 R0=0.0001 RMT=1.9700 Z: 16.0
username@computername:~/wiendata/GaS-vdw$ sed -n "37p" GaS-vdw.struct
S 6NPT= 781 R0=0.0001 RMT=1.9700 Z: 16.0
username@computername:~/wiendata/GaS-vdw$ sed -n "43p" GaS-vdw.struct
S 7NPT= 781 R0=0.0001 RMT=1.9700 Z: 16.0
username@computername:~/wiendata/GaS-vdw$ sed -n "49p" GaS-vdw.struct
S 8NPT= 781 R0=0.0001 RMT=1.9700 Z: 16.0
username@computername:~/wiendata/GaS-vdw$ gedit GaS-vdw.struct
Struct file with general H lattice (space group 194 removed) and no
special labels:
username@computername:~/wiendata/GaS-vdw$ sed -n "2p" GaS-vdw.struct
H LATTICE,NONEQUIV.ATOMS: 8
username@computername:~/wiendata/GaS-vdw$ sed -n "7p" GaS-vdw.struct
Ga NPT= 781 R0=0.5000 RMT=2.2600 Z: 31.0
username@computername:~/wiendata/GaS-vdw$ sed -n "13p" GaS-vdw.struct
Ga NPT= 781 R0=0.5000 RMT=2.2600 Z: 31.0
username@computername:~/wiendata/GaS-vdw$ sed -n "19p" GaS-vdw.struct
Ga NPT= 781 R0=0.5000 RMT=2.2600 Z: 31.0
username@computername:~/wiendata/GaS-vdw$ sed -n "25p" GaS-vdw.struct
Ga NPT= 781 R0=0.5000 RMT=2.2600 Z: 31.0
username@computername:~/wiendata/GaS-vdw$ sed -n "31p" GaS-vdw.struct
S NPT= 781 R0=0.0001 RMT=1.9700 Z: 16.0
username@computername:~/wiendata/GaS-vdw$ sed -n "37p" GaS-vdw.struct
S NPT= 781 R0=0.0001 RMT=1.9700 Z: 16.0
username@computername:~/wiendata/GaS-vdw$ sed -n "43p" GaS-vdw.struct
S NPT= 781 R0=0.0001 RMT=1.9700 Z: 16.0
username@computername:~/wiendata/GaS-vdw$ sed -n "49p" GaS-vdw.struct
S NPT= 781 R0=0.0001 RMT=1.9700 Z: 16.0
username@computername:~/wiendata/GaS-vdw$ x nn
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about
1.d-5, 20)]
2
...
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
NN created a new GaS-vdw.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.0u 0.0s 0:00.73 5.4% 0+0k 0+128io 0pf+0w
username@computername:~/wiendata/GaS-vdw$ cp GaS-vdw.struct_nn
GaS-vdw.struct
username@computername:~/wiendata/GaS-vdw$ x sgroup
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
username@computername:~/wiendata/GaS-vdw$ cp GaS-vdw.struct_sgroup
GaS-vdw.struct
username@computername:~/wiendata/GaS-vdw$ grep "name of space group"
*.outputsgroup
Number and name of space group: 194 (P 63/m m c) <= sgroup finds 194
On 3/18/2016 11:28 AM, Osama Yassin wrote:
Dear Prof Blaha
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).
I igonred the proposed structure but why it is not detecting the space
group P63mmc?.
Tha structure file is attached.
Best wishes
O A Yassin
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