[Wien] symmetry operation generates

[Peter Blaha]

Please read the usersguide and follow step by step the "Quickstart" 
chapter. When using the initialization with w2web you MUST execute EVERY 
single button. If you skip one, it might not work! You don't need to 
specify by hand any symmetry operations,....

Udai Pratap Verma schrieb:
> Dear users
>  We are trying to use Wien2k. After down loading  expanding all the files we 
> could compile all the program successfully except warnig in param.inc in 
> cif2struct. param.inc is the following file :
> 
>  parameter (mxsym=192,mxcen=8)
>  common/comsgt/ iga(454),ipga(454),idla(454),itxta(454), &
>                 grupaa(454)
>  common/cellc/ Cell(6)
>  common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
>                s6(6,mxsym),vt6(6,mxcen),centr,latt,ngrupa, &
>                CrSystem,Monoclinic,BratSym(mxsym), &
>                ndim,ndimi,ndimq,ShiftSg(6), & 
> .;.;.;.;.;.;.;.;.;   WARNING IN THIS LINE
>                lattice,grupa,symmc(6,mxsym),smbx,smbc
>  common/units/ dta,out,FormA1,FormA80,Cislo
>  character*30 itxta,grupa
>  character*15 cislo,symmc
>  character*8 grupaa,smbc
>  character*7 FormA1
>  character*5 FormA80
>  character*4 lattice
>  character*1 smbx(3)
>  integer dta,out,CrSystem
>  logical NcSym
>  2.     After loading localhost.localdomain we tried to generate main 
> masterfile using graphical user interface W2WEB .
>>        For this purpose we declared a file name BN
>             Required number of atoms is set eqal to 2
>             With the result two input files are generated
>               (i)    BN.struct     containts copy of the case.struct for 
> atom 1. for atom 2 the local rorational matrix are  taken as 0.0000.
>               (ii)   BN.struct i    contains initial part as copy of 
> BN.struct. It was appended  with 'symmetry operation but followed by
>                                         no matrix.
>                                         Selecting any operation it never 
> reads number of symmetry operations.
>                                         When we chang number of symmetry 
> operations from 0 to any number, matrics elements for that number
>                                          of operations are printed but 
> showing all elements equal to zero.
> 
>  Example :
>  Title
>  P                      2
>  MODE OF CALC=RELA
>  0.000000 0.000000 0.000000 90.000000 90.000000 90.000000
>  ATOM= -1: X= 0.0000000 Y= 0.0000000 Z= 0.0000000
>  MULT= 1 ISPLIT= 8
>  NPT= 781 R0=.000500000 RMT= 2.00000 Z: 0.0
>  LOCAL ROT MATRIX:
> 
>         1.0000000   0.0000000   0.0000000
>         0.0000000   1.0000000   0.0000000
>         0.0000000   0.0000000   1.0000000
> 
>  ATOM= 2: X= 0.0000000 Y= 0.0000000 Z= 0.0000000
>  MULT= 1 ISPLIT= 8
>  NPT= 781 R0=.000500000 RMT= 2.00000 Z: 0.0
>  LOCAL ROT MATRIX:
> 
>         0.0000000   0.0000000   0.0000000
>         0.0000000   0.0000000   0.0000000
>         0.0000000   0.0000000   0.0000000
>  0
>  After changing symmetry operation by 24 we get the form of BN.struct as
>  Title
>  P                      2
>  MODE OF CALC=RELA
>  0.000000 0.000000 0.000000 90.000000 90.000000 90.000000
>  ATOM= -1: X= 0.0000000 Y= 0.0000000 Z= 0.0000000
>  MULT= 1 ISPLIT= 8
>  NPT= 781 R0=.000500000 RMT= 2.00000 Z: 0.0
>  LOCAL ROT MATRIX:
> 
>         1.0000000   0.0000000   0.0000000
>         0.0000000   1.0000000   0.0000000
>         0.0000000   0.0000000   1.0000000
> 
>  ATOM= 2: X= 0.0000000 Y= 0.0000000 Z= 0.0000000
>  MULT= 1 ISPLIT= 8
>  NPT= 781 R0=.000500000 RMT= 2.00000 Z: 0.0
>  LOCAL ROT MATRIX:
> 
>         0.0000000   0.0000000   0.0000000
>         0.0000000   0.0000000   0.0000000
>         0.0000000   0.0000000   0.0000000
> 
>  24 symmetry operations
> 
>  0   0   0
>  0   0   0
>  0   0   0
>     1
>  0   0   0
>  0   0   0
>  0   0   0
>     2
> 0   0   0
>  0   0   0
>  0   0   0
>     3
>  ...
>  ...
>  ...
>  We need your cooperation to get this problem solved.
> 
>  Hope to receive an early reply,
> 
> 
>  Thanking you,
> 
> 
>  UProfessor Udai Pratap Verma
>  School of Studies in Physics
>  Jiwaji University, Gwalior
> 
>  Phone : 0751-2342092  (R)
>               0751-4016782 (O)
>  e-mail : upv at airtelbroadband.in
>              upv at mantrafreenet.in
> 
> 
> 
>