Dear Gavin

Thank you very much.


On Fri, Mar 18, 2016 at 10:17 PM, Gavin Abo <gs...@crimson.ua.edu> wrote:

> 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
> Ga1        NPT=  781  R0=0.00005000 RMT=    2.2600   Z:
> 31.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "13p" GaS-vdw.struct
> Ga2        NPT=  781  R0=0.00005000 RMT=    2.2600   Z:
> 31.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "19p" GaS-vdw.struct
> Ga3        NPT=  781  R0=0.00005000 RMT=    2.2600   Z:
> 31.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "25p" GaS-vdw.struct
> Ga4        NPT=  781  R0=0.00005000 RMT=    2.2600   Z:
> 31.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "31p" GaS-vdw.struct
> S 5        NPT=  781  R0=0.00010000 RMT=    1.9700   Z:
> 16.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "37p" GaS-vdw.struct
> S 6        NPT=  781  R0=0.00010000 RMT=    1.9700   Z:
> 16.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "43p" GaS-vdw.struct
> S 7        NPT=  781  R0=0.00010000 RMT=    1.9700   Z:
> 16.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "49p" GaS-vdw.struct
> S 8        NPT=  781  R0=0.00010000 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=0.00005000 RMT=    2.2600   Z:
> 31.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "13p" GaS-vdw.struct
> Ga         NPT=  781  R0=0.00005000 RMT=    2.2600   Z:
> 31.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "19p" GaS-vdw.struct
> Ga         NPT=  781  R0=0.00005000 RMT=    2.2600   Z:
> 31.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "25p" GaS-vdw.struct
> Ga         NPT=  781  R0=0.00005000 RMT=    2.2600   Z:
> 31.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "31p" GaS-vdw.struct
> S          NPT=  781  R0=0.00010000 RMT=    1.9700   Z:
> 16.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "37p" GaS-vdw.struct
> S          NPT=  781  R0=0.00010000 RMT=    1.9700   Z:
> 16.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "43p" GaS-vdw.struct
> S          NPT=  781  R0=0.00010000 RMT=    1.9700   Z:
> 16.0
> username@computername:~/wiendata/GaS-vdw$ sed -n "49p" GaS-vdw.struct
> S          NPT=  781  R0=0.00010000 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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>
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