[Wien] PHONON calculation

puday at iitk.ac.in puday at iitk.ac.in
Tue Jan 11 16:33:01 CET 2011 

Thank you very much for replying.
The problem is if even we don't accept the new structure file then also it
changes the space group from cubic to tetragonal symmetry!SO the whole
structure changes.
Here I am writing down the init_lapw steps

warning: !!! Struct file is not consistent with space group found.
Number and name of space group: 99 (P 4 m m)
warning: !!! Number of inequivalent atoms has changed.
         !!! Old value= 16     New value= 8
warning: !!! Struct file is not consistent with space group found.
-----> check in  case_1.outputsgroup  for proper symmetry, compare
       with your struct file and later with  case_1.outputs
       sgroup has also produced a new struct file based on your old one.
       If you see warnings above, consider to use the newly generated
       struct file, which you can view (edit) now.
-----> continue with symmetry or edit case_1.struct_sgroup ? (c/e)
e

we can't edit that file because as you know not only space group but
everything is changed in that file.

Now see the case1.outputs file

===========================================================================
warning: !!! Number of inequivalent atoms has changed.
         !!! Old value= 16     New value= 8

warning: !!! Struct file is not consistent with space group found.

----------------------------------------------------------------------

Bravais lattice: Tetragonal primitive

     a             b            c
 10.93153000    10.93153000   10.93153000
     alpha         beta         gamma
 90.00000000    90.00000000   90.00000000


===== Decomposition of new basis vectors over input basis =====
 0.000000   1.000000  0.000000  <--- 1
 0.000000   0.000000  1.000000  <--- 2
 1.000000   0.000000  0.000000  <--- 3

==== Number of atoms in cell: 16
==== Atom positions:

 0.50000000   0.50000000  0.49481400
 Al
 0.50000000   0.50000000  0.99481400
 Al
 0.00000000   0.50000000  0.49481400
 Al
 0.50000000   0.00000000  0.49481400
 Al
 0.00000000   0.50000000  0.99481400
 Al
 0.50000000   0.00000000  0.99481400
 Al
 0.00000000   0.00000000  0.49481400
 Al
 0.00000000   0.00000000  0.00000000
 Al

 0.75000000   0.75000000  0.74481400
 Ni
 0.25000000   0.25000000  0.74481400
 Ni
 0.25000000   0.75000000  0.74481400
 Ni
 0.75000000   0.25000000  0.74481400
 Ni
 0.25000000   0.75000000  0.24481400
 Ni
 0.75000000   0.25000000  0.24481400
 Ni
 0.25000000   0.25000000  0.24481400
 Ni
 0.75000000   0.75000000  0.24481400
 Ni

==== Number of nonequivalent sorts: 8
==== Nonequivalent atoms, point group for each sort: ====
============================================================================


Please help me how to sort it out.




> Do not accept the new structure file.
>
> It is also mentioned in the UG that
>
> "...sgroup might change the unit cell and then the collection of forces
> into
> the original supercell is not possible"
>
>
>
>
>
>
>
>   _____
>
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
> puday at iitk.ac.in
> Sent: Tuesday, January 11, 2011 12:19 PM
> To: Wien at zeus.theochem.tuwien.ac.at
> Subject: [Wien] PHONON calculation
>
>
>
> Dear Prof Blaha and WIEN user,
> I am doing PHONON calculation of "AlNi" as given example in the manual.I
> am making the supercell 2x2x2(16 atoms) of this cubic symmetry using
> phonon and I get a file *.d45 and this file I am using the input structure
> file in WIEN2K.
> Now I am running init_phonon_lapw
> I am putting nn=2
> and this warning is coming.....
>
>     ATOM 16  Ni         ATOM  8  Al
>  RMT( 16)=2.28000 AND RMT(  8)=2.02000
>  SUMS TO 4.30000  LT.  NN-DIST= 4.70099
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
> FORTRAN STOP NN created a new CASE.STRUCT_NN FILE
> 0.021u 0.001s 0:01.22 1.6%      0+0k 0+0io 0pf+0w
> -----> check in  case_1.outputnn  for overlapping spheres,
>        coordination and nearest neighbor distances
> -----> DO YOU WANT TO USE THE NEW case_1.struct_nn file (y/n)
>
>
> If I accept this new structure file and new space group 99 (P 4 m m) then
> the program is running but while calculating Hellmann-Feynman forces and
> dispersion curve I am not getting same as given in the example. Forces and
> Dispersion curve going into negative!!
>
>
> One thing is written in the WIEN2K user manual I am putting that line
> here.
>
> Please use mainly nn to reduce equivalent atoms. sgroup might change the
> unitcell and than the collection of forces into the original supercell is
> not possible (or quite difficult).
>
> I don't understand these lines.
> Any help will be highly appreciated.
>
>
> Regards,
> Uday
> Dept.of Physics
> Indian Institute of Technology, Kanpur
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