##########################################
This is the Voronoi program
Code version: v3.1-115-gab93f9f2
Compile options:gnu
serial number for files:JuKKR_v3.1-115-gab93f9f2_gnu_20200219095143
##########################################

**********************************************************
*         SCREENED KKR POTENTIAL PREPARATION  UTILITY    *
*                                                        *
**********************************************************
 Begin Structure
 readinput: CARTESIAN= T
 NAEZ=           1
 Begin define volume weights
 End Define volume weights
 End Structure
 Parameters Used for the cluster calculation
 Clusters inside spheres with radius R =    1.8999999999999999     
 RBASIS
     0.00000000     0.00000000     0.00000000     1

 NATYP not found, setting NATYP=NAEZ.
NAEZ=    1 ; NATYP=    1 ; NSPIN= 1
 NATYP 
   1
   Z lmx     KFG cls pot ntc  MTFAC irns   MT Size
---+---------------------------------------------------------------------------
 29.   0    36*1   0   0   0  0.0000   0  0.1000E+11  1.0000
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------


                    full potential calculation - cut off of non spherical potential
 >

                               representive atom no.  1 irns :    0 irnsd : 1399
---+--------------+--------------+--------------+------------------------------
 KAOEZ 
   1
    NCLS    NREF   
       0       0
-------------------------------------------------------------------------------
 TEST OPTIONS:
         //        //        //        //        //        //        //        
         //        //        //        //        //        //        //        

-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
 EXECUTION OPTIONS:
         //        //        //        //        //        //        //        
-------------------------------------------------------------------------------
 I12="                                        "
 I13="                                        "
 I19="                                        "
-------+-------+-------+-------------------------------------------------------
  >>>>>>>>> RINPUT99 EXITS NOW <<<<<<<<<< 
 True basis vectors (not normalized):
    0.00000000    3.21010000    3.21010000
    3.21010000    0.00000000    3.21010000
    3.21010000    3.21010000    0.00000000
 Reciprocal lattice vectors, in units 2pi/a:
   -0.70710678    0.70710678    0.70710678
    0.70710678   -0.70710678    0.70710678
    0.70710678    0.70710678   -0.70710678
 >>> RRGEN: generation of real space mesh rr(nr)
 r        :     13.73
 r**2     :    188.57
 n1,n2,n3 :   12   12   12
 11314 real space vectors created.
 position of atoms in unit cell :
     0.00000000     0.00000000     0.00000000     1
 >>> CLSGEN99: generation of cluster coordinates
 RCUT =    1.8999999999999999       RCUTXY =    1.8999999999999999     
 Spherical Clusters are created
 clsgen_voronoi: Max. cluster size found:           43
clsgen_voronoi: Cluster No.    1 sites:   43
    1    1    0  0.0000  0.0000  0.0000  0.0000
    1    1    4 -0.0000 -0.7071 -0.7071  1.0000
    1    1    6 -0.7071 -0.0000 -0.7071  1.0000
    1    1    5  0.7071 -0.0000 -0.7071  1.0000
    1    1    7 -0.0000  0.7071 -0.7071  1.0000
    1    1    9 -0.7071 -0.7071 -0.0000  1.0000
    1    1    8  0.7071 -0.7071 -0.0000  1.0000
    1    1   12 -0.7071  0.7071 -0.0000  1.0000
    1    1   10  0.7071  0.7071 -0.0000  1.0000
    1    1    1 -0.0000 -0.7071  0.7071  1.0000
    1    1    2 -0.7071 -0.0000  0.7071  1.0000
    1    1   11  0.7071 -0.0000  0.7071  1.0000
    1    1    3 -0.0000  0.7071  0.7071  1.0000
    1    1   13 -0.0000 -0.0000 -1.4142  1.4142
    1    1   14 -0.0000 -1.4142 -0.0000  1.4142
    1    1   15 -1.4142 -0.0000 -0.0000  1.4142
    1    1   17  1.4142 -0.0000 -0.0000  1.4142
    1    1   16 -0.0000  1.4142 -0.0000  1.4142
    1    1   18 -0.0000 -0.0000  1.4142  1.4142
    1    1   34 -0.7071 -0.7071 -1.4142  1.7321
    1    1   24  0.7071 -0.7071 -1.4142  1.7321
    1    1   26 -0.7071  0.7071 -1.4142  1.7321
    1    1   23  0.7071  0.7071 -1.4142  1.7321
    1    1   25 -0.7071 -1.4142 -0.7071  1.7321
    1    1   38  0.7071 -1.4142 -0.7071  1.7321
    1    1   31 -1.4142 -0.7071 -0.7071  1.7321
    1    1   42  1.4142 -0.7071 -0.7071  1.7321
    1    1   27 -1.4142  0.7071 -0.7071  1.7321
    1    1   29  1.4142  0.7071 -0.7071  1.7321
    1    1   22 -0.7071  1.4142 -0.7071  1.7321
    1    1   21  0.7071  1.4142 -0.7071  1.7321
    1    1   19 -0.7071 -1.4142  0.7071  1.7321
    1    1   28  0.7071 -1.4142  0.7071  1.7321
    1    1   33 -1.4142 -0.7071  0.7071  1.7321
    1    1   40  1.4142 -0.7071  0.7071  1.7321
    1    1   32 -1.4142  0.7071  0.7071  1.7321
    1    1   36  1.4142  0.7071  0.7071  1.7321
    1    1   37 -0.7071  1.4142  0.7071  1.7321
    1    1   39  0.7071  1.4142  0.7071  1.7321
    1    1   30 -0.7071 -0.7071  1.4142  1.7321
    1    1   35  0.7071 -0.7071  1.4142  1.7321
    1    1   41 -0.7071  0.7071  1.4142  1.7321
    1    1   20  0.7071  0.7071  1.4142  1.7321
 Clusters from clsgen_voronoi:
CLSGEN_VORONOI: Atom    1 Rmthlf 0.5000000 cluster    1 Sites   43
  Sub clsgen_voronoi  exiting <<<<<<<<<<<<<
 Preparing neighbours of Site:           1
 Number of considered neighbours is:         100
 Max. neighbour distance is:   1.7320508075688796     
 Entering VORONOI12 for atom=           1
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          16  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          17  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          18  ,only            1  vertices were found.
  Polyhedron properties 
  Number of faces :           12
 The Volume is :   0.70710678118655379     
Voronoi subroutine: RMT=  0.50000000E+00; ROUT=  0.70710678E+00; RATIO=       70.71 %
 Found            1  inequivalent cells.
 Found            1  inequivalent shapes.
%    Atom     1  cellref     1 shaperef     1  idshape     1
 Constructing shape           1  with rep. atom           1
No. of panels by sub FINDPANELS for shape:    1:    4
      0.5000000000000001      0.5773502691896270      0.6123724356957964      0.7071067811865488
 Suggested number of points before muffintinization:          94
 Calculating Shape:           1

--------------------------------------------------
I             SUITABLE RADIAL MESH               I
I             ********************               I
I   IPAN       FROM       TO             POINTS  I
I                                                I
I      1  0.5000000000000001E+00  0.5773502691896270E+00        47   I
I      2  0.5773502691896270E+00  0.6123724356957964E+00        24   I
I      3  0.6123724356957964E+00  0.7071067811865488E+00        54   I
--------------------------------------------------
Faces for polyhedron......      12
Volume ....(alat^3).......    0.70710678
ASA Sphere (a.u.).........    2.50899054
MT  Sphere (a.u.).........    2.26988348
 MTRADIUS,RMTCL   2.2698834782868458        2.2698834782868453     
 RMT OF SHAPE           1  REDUCED TO    2.2471846435039771     

Your shape function will be updated 
to match to the smaller Muffin Tin sphere.
New RMT (a.u.)............    2.24718464
Percentage Change ........    1.00
 rmt  =    2.2471846435039771     
 rmax =    3.2100999999998767     
 Shapes construction finished.
 <<<<<<<<<<<<<<<<<<<<<<--->>>>>>>>>>>>>>>>>>>>>
 meshn         135
 Writing out shape           1
 *******************************************
  Analyzing lattice finised ...     
  Number of SITES..............           1
  Number of CLUSTERS ..........           1
  Number of CELLS..............           1
  Number of SHAPES.............           1
  Number of constructed shapes.           1
Shape...   1 has cluster..   1 extra shift..  0.0000  0.0000  0.0000 for atom..   1
  ****** Volume for each atom ******
  RMAX is the maximum radius of the shape,         RMT is updated
 Atom ..    1 Volume(alat^3)  :   0.70710678   RMT :  2.24718   RMAX :  3.21010

Total volume (alat^3)    ...      0.70710678
Total Volume (a.u.^3)   ....     66.15850465

Bravais cross prod.(alat^3):      0.70710678

 +++++++++++ Note about volumes +++++++++++++++++
  Volume is probably different if you are in 2d mode 
  In case of 3d mode and volume inconsistency 
  try increasing the cluster atoms by changing 
  RCLUSTZ and RCLUSTXY  in the inputcard
 ++++++++++++++++++++++++++++++++++++++++


 Preparing potentials ................. 
  No potential file specified I will use jellium potentials
  Full  Potential Output 
 MESHN_ALL(IDSHAPE(IAT))           1           1         135
  ****  JELLSTART POTENTIALS **** 
 From atom No.           1 to atom No.           1
Generating potential for atom     1 at site     1 with shape     1
  
 Using database ....: ElementDataBase/Cu29.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  29.00
Number of Core   States :   5
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 >>> CLSGEN_TB: generation of cluster coordinates
 RCUT =    1.8999999999999999       RCUTXY =    1.8999999999999999     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :          43
 clsgen_tb: Touching RMT of site:           1 :  0.50000000000000011     
clsgen_voronoi: Cluster No.    1 sites:   43
    1    1    0  0.0000  0.0000  0.0000  0.0000
    1    1    4 -0.0000 -0.7071 -0.7071  1.0000
    1    1    6 -0.7071 -0.0000 -0.7071  1.0000
    1    1    5  0.7071 -0.0000 -0.7071  1.0000
    1    1    7 -0.0000  0.7071 -0.7071  1.0000
    1    1    9 -0.7071 -0.7071 -0.0000  1.0000
    1    1    8  0.7071 -0.7071 -0.0000  1.0000
    1    1   12 -0.7071  0.7071 -0.0000  1.0000
    1    1   10  0.7071  0.7071 -0.0000  1.0000
    1    1    1 -0.0000 -0.7071  0.7071  1.0000
    1    1    2 -0.7071 -0.0000  0.7071  1.0000
    1    1   11  0.7071 -0.0000  0.7071  1.0000
    1    1    3 -0.0000  0.7071  0.7071  1.0000
    1    1   13 -0.0000 -0.0000 -1.4142  1.4142
    1    1   14 -0.0000 -1.4142 -0.0000  1.4142
    1    1   15 -1.4142 -0.0000 -0.0000  1.4142
    1    1   17  1.4142 -0.0000 -0.0000  1.4142
    1    1   16 -0.0000  1.4142 -0.0000  1.4142
    1    1   18 -0.0000 -0.0000  1.4142  1.4142
    1    1   34 -0.7071 -0.7071 -1.4142  1.7321
    1    1   24  0.7071 -0.7071 -1.4142  1.7321
    1    1   26 -0.7071  0.7071 -1.4142  1.7321
    1    1   23  0.7071  0.7071 -1.4142  1.7321
    1    1   25 -0.7071 -1.4142 -0.7071  1.7321
    1    1   38  0.7071 -1.4142 -0.7071  1.7321
    1    1   31 -1.4142 -0.7071 -0.7071  1.7321
    1    1   42  1.4142 -0.7071 -0.7071  1.7321
    1    1   27 -1.4142  0.7071 -0.7071  1.7321
    1    1   29  1.4142  0.7071 -0.7071  1.7321
    1    1   22 -0.7071  1.4142 -0.7071  1.7321
    1    1   21  0.7071  1.4142 -0.7071  1.7321
    1    1   19 -0.7071 -1.4142  0.7071  1.7321
    1    1   28  0.7071 -1.4142  0.7071  1.7321
    1    1   33 -1.4142 -0.7071  0.7071  1.7321
    1    1   40  1.4142 -0.7071  0.7071  1.7321
    1    1   32 -1.4142  0.7071  0.7071  1.7321
    1    1   36  1.4142  0.7071  0.7071  1.7321
    1    1   37 -0.7071  1.4142  0.7071  1.7321
    1    1   39  0.7071  1.4142  0.7071  1.7321
    1    1   30 -0.7071 -0.7071  1.4142  1.7321
    1    1   35  0.7071 -0.7071  1.4142  1.7321
    1    1   41 -0.7071  0.7071  1.4142  1.7321
    1    1   20  0.7071  0.7071  1.4142  1.7321
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.2374000 TB-cluster    1 Sites   43
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
