[Wien] spacegroup changed

[Antoine Villesuzanne]

Dear Vinayak,

In Pr-alpha, space group P63/mmc, the two inequivalent positions are
0 0 0
1/3  2/3  1/4

not the one you used in your .struct file. I guess the information from 
webelements was wrong (cell parameters are correct, anyway).

Antoine Villesuzanne
ICMCB-CNRS
87, Av. Dr. A. Schweitzer
33608 Pessac Cedex
Tél. 33 (0) 540008459
Fax 33 (0) 540008373
----- Original Message ----- 
From: "Vinayak Mishra" <vinayak at ipr.res.in>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, April 24, 2006 12:36 PM
Subject: [Wien] spacegroup changed


> Dear All,
> I tried to do  the total energy calculation for Pr using the
> WIEN-2k code. For this i took the spacegroup and structure information 
> from the
> website www.webelements.com. I generated the co-ordinates by using
> 'spacegroup' program. Finally i constructed following 'Pr.struct' file
>
> Hex Pr
> H   LATTICE,NONEQUIV.ATOMS:  1 194 P63/mmc
> MODE OF CALC=RELA unit=bohr
>  6.942344  6.942344  22.37315 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>          MULT= 2          ISPLIT= 4
>      -1: X=0.00000000 Y=0.00000000 Z=0.50000000
> Pr1        NPT=  781  R0=0.00005000 RMT=    3.0000   Z: 59.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
>  24      NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
>       1
>
> Now when i run init_lapw the program 'sgroup' changes the spacegroup and
> constructs following  'Pr.struct_sgroup' file
>
> Hex Pr
> H   LATTICE,NONEQUIV.ATOMS:  1 191 P6/mmm
> MODE OF CALC=RELA unit=bohr
>  6.942344  6.942344 11.186575 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>          MULT= 1          ISPLIT= 4
> Pr1        NPT=  781  R0=0.00005000 RMT=    3.0000   Z: 59.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
>  24      NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
>       1
>
>   Now if i use the original 'Pr.struct' file i get error in dstart
> but if i use 'Pr.struct_sgroup' i don't get error. I want to know why the
> original struct file gives error when all the parameters are given
> correctly and why the Pr.struct_sgroup does not give error where the space
> group information is not correct for Pr. I'll be thankful for your mail.
>
> Thanks & Regards
> Vinayak Mishra
> Institute for Plasma  Research
> Bhat (Nr. Indira Bridge) Gandhinagar
> Gujarat,     India,     Pin : 382428
> -----------------------------------------------
>
>
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