[Wien] spacegroup changed

[Antoine Villesuzanne]

Here are the positions generated using structgen along with spacegroup in 
w2web. Starting from non-equivalent positions 0 0 0 and 1/3 2/3 1/4 
generates two equivalent extra positions. Therefore the unit cell contains 
four atoms, and spacegroup confirms the P63/mmc space group (without 
warning).

ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 2          ISPLIT= 4
      -1: X=0.00000000 Y=0.00000000 Z=0.00000000
Pr1        NPT=  781  R0=0.00001000 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
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.75000000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.25000000
Pr2        NPT=  781  R0=0.00001000 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


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 4:10 PM
Subject: [Wien] spacegroup changed


> Dear Antoine,
> Thanks for your mail, I tried with the values given by you but got
> the warning
>
> warning: !!! Struct file is not consistent with space group found.
>
> In my last mail the co-ordinates i talked about were not taken from the
> webelements.com but they were generated by using the program 'spacegroup'
> provided with the WIEN-2k code. The structure parameters and the
> spacegroup symbol and no. was only taken from the website.
> Regards
> vinayak
>
>
> 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
>> -----------------------------------------------
> -- 
> ------------------------------------------------
> It's good to have money and the
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> -------------------------------------------------
>
> Vinayak Mishra
> Institute for Plasma  Research
> Bhat (Nr. Indira Bridge) Gandhinagar
> Gujarat,     India,     Pin : 382428
>
> FAX:    (+91)-(079)-23969017
> Phone:  (+91)-(079)-(23969031 to 23969041) : 11 lines
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> E-mails: 1. vinayak at ipr.res.in
>         2. vinayak_mishra_11 at rediffmail.com
> -----------------------------------------------
>
>
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