[Wien] symmetry operation generates

[Udai Pratap Verma]

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




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