##########################################
This is the Voronoi program
Code version: v3.1-1953-ga8f14635
Compile options:gnu
serial number for files:JuKKR_v3.1-1953-ga8f14635_gnu_20231110121046
##########################################

**********************************************************
*         SCREENED KKR POTENTIAL PREPARATION  UTILITY    *
*                                                        *
**********************************************************
 Begin Structure
 Surface geometry
 readinput: CARTESIAN= T
 NAEZ=           6
*** SLAB - INTERFACE CALCULATION ***

Number of LEFT  Host Layers :    10 with     3 basis
Number of RIGHT Host Layers :    10 with     3 basis
Left  side periodicity :    0.00000   0.00000  -2.44949
Right side periodicity :    0.00000   0.00000   2.44949
    Geommetry used : 
 ATOM       TX          TY          TZ 
--------------- Left  Host -------------- 
   30   -0.500000   -0.288675  -25.311394
   29   -0.500000    0.288675  -26.127891
   28    0.000000    0.000000  -26.944387
   27   -0.500000   -0.288675  -22.861904
   26   -0.500000    0.288675  -23.678401
   25    0.000000    0.000000  -24.494897
   24   -0.500000   -0.288675  -20.412415
   23   -0.500000    0.288675  -21.228911
   22    0.000000    0.000000  -22.045408
   21   -0.500000   -0.288675  -17.962925
   20   -0.500000    0.288675  -18.779421
   19    0.000000    0.000000  -19.595918
   18   -0.500000   -0.288675  -15.513435
   17   -0.500000    0.288675  -16.329932
   16    0.000000    0.000000  -17.146428
   15   -0.500000   -0.288675  -13.063945
   14   -0.500000    0.288675  -13.880442
   13    0.000000    0.000000  -14.696938
   12   -0.500000   -0.288675  -10.614456
   11   -0.500000    0.288675  -11.430952
   10    0.000000    0.000000  -12.247449
    9   -0.500000   -0.288675   -8.164966
    8   -0.500000    0.288675   -8.981462
    7    0.000000    0.000000   -9.797959
    6   -0.500000   -0.288675   -5.715476
    5   -0.500000    0.288675   -6.531973
    4    0.000000    0.000000   -7.348469
    3   -0.500000   -0.288675   -3.265986
    2   -0.500000    0.288675   -4.082483
    1    0.000000    0.000000   -4.898979
---------------   S L A B  -------------- 
    1    0.000000    0.000000   -2.449490
    2   -0.500000    0.288675   -1.632993
    3   -0.500000   -0.288675   -0.816497
    4    0.000000    0.000000    0.000000
    5   -0.500000    0.288675    0.816497
    6   -0.500000   -0.288675    1.632993
--------------- Right Host -------------- 
    1    0.000000    0.000000    2.449490
    2   -0.500000    0.288675    3.265986
    3   -0.500000   -0.288675    4.082483
    4    0.000000    0.000000    4.898979
    5   -0.500000    0.288675    5.715476
    6   -0.500000   -0.288675    6.531973
    7    0.000000    0.000000    7.348469
    8   -0.500000    0.288675    8.164966
    9   -0.500000   -0.288675    8.981462
   10    0.000000    0.000000    9.797959
   11   -0.500000    0.288675   10.614456
   12   -0.500000   -0.288675   11.430952
   13    0.000000    0.000000   12.247449
   14   -0.500000    0.288675   13.063945
   15   -0.500000   -0.288675   13.880442
   16    0.000000    0.000000   14.696938
   17   -0.500000    0.288675   15.513435
   18   -0.500000   -0.288675   16.329932
   19    0.000000    0.000000   17.146428
   20   -0.500000    0.288675   17.962925
   21   -0.500000   -0.288675   18.779421
   22    0.000000    0.000000   19.595918
   23   -0.500000    0.288675   20.412415
   24   -0.500000   -0.288675   21.228911
   25    0.000000    0.000000   22.045408
   26   -0.500000    0.288675   22.861904
   27   -0.500000   -0.288675   23.678401
   28    0.000000    0.000000   24.494897
   29   -0.500000    0.288675   25.311394
   30   -0.500000   -0.288675   26.127891
 Begin define volume weights
 End Define volume weights
 End Structure
 Parameters Used for the cluster calculation
 Clusters inside spheres with radius R =    2.0000000000000000     
 RBASIS
     0.00000000     0.00000000    -2.44948974     1
    -0.50000000     0.28867513    -1.63299316     2
    -0.50000000    -0.28867513    -0.81649658     3
     0.00000000     0.00000000     0.00000000     4
    -0.50000000     0.28867513     0.81649658     5
    -0.50000000    -0.28867513     1.63299316     6

     0.00000000     0.00000000    -4.89897949     7     0
    -0.50000000     0.28867513    -4.08248291     8     0
    -0.50000000    -0.28867513    -3.26598632     9     0
     0.00000000     0.00000000     2.44948974    10     0
    -0.50000000     0.28867513     3.26598632    11     0
    -0.50000000    -0.28867513     4.08248291    12     0
 NATYP not found, setting NATYP=NAEZ.
NAEZ=    6 ; NATYP=    6 ; NSPIN= 2
 readinput: EFSET=  -1.0000000000000000     
 NATYP 
   6
   Z lmx     KFG cls pot ntc  MTFAC irns   MT Size
---+---------------------------------------------------------------------------
  0.   0    *6**   0   0   0  0.0000   0  0.1000E+11  1.0000
  0.   0    *00*   0   0   0  0.0000   0  0.1000E+11  1.0000
  0.   0    8010   0   0   0  0.0000   0  0.1000E+11  1.0000
 79.   0    1030   0   0   0  0.0000   0  0.1000E+11  1.0000
 79.   0    0000   0   0   0  0.0000   0  0.1000E+11  1.0000
 79.   0    ***0   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
                               representive atom no.  2 irns :    0 irnsd : 1399
                               representive atom no.  3 irns :    0 irnsd : 1399
                               representive atom no.  4 irns :    0 irnsd : 1399
                               representive atom no.  5 irns :    0 irnsd : 1399
                               representive atom no.  6 irns :    0 irnsd : 1399
---+--------------+--------------+--------------+------------------------------
 KAOEZ 
   1   2   3   4   5   6
    NCLS    NREF   
       0       0
-------------------------------------------------------------------------------
 TEST OPTIONS:
         //        //        //        //        //        //        //        
         //        //        //        //        //        //        //        

-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
 EXECUTION OPTIONS:
 DECIMATE//        //        //        //        //        //        //        
-------------------------------------------------------------------------------
 Possible ERROR !!!
 Parameter FILES            maybe read in incorrectrly
 Possible ERROR !!!
 Parameter FILES            maybe read in incorrectrly
 Possible ERROR !!!
 Parameter FILES            maybe read in incorrectrly
 Possible ERROR !!!
 Parameter FILES            maybe read in incorrectrly
 I12="um                                      "
 I13="file                                    "
 I19="NCD= 3                                  "
-------+-------+-------+-------------------------------------------------------
  >>>>>>>>> RINPUT99 EXITS NOW <<<<<<<<<< 
 True basis vectors (not normalized):
    5.45185168    0.00000000    0.00000000
    2.72592584    4.72144205    0.00000000
    0.00000000    0.00000000    0.00000000
 Reciprocal lattice vectors, in units 2pi/a:
    1.00000000   -0.57735027    0.00000000
   -0.00000000    1.15470054    0.00000000
    0.00000000    0.00000000    0.00000000
 >>> RRGEN: generation of real space mesh rr(nr)
 r        :     13.41
 r**2     :    179.94
 n1,n2,n3 :   12   12    0
   526 real space vectors created.
 position of atoms in unit cell :
--------------- Left  Host -------------- 
   30   -0.500000   -0.288675  -25.311394    3
   29   -0.500000    0.288675  -26.127891    2
   28    0.000000    0.000000  -26.944387    1
   27   -0.500000   -0.288675  -22.861904    3
   26   -0.500000    0.288675  -23.678401    2
   25    0.000000    0.000000  -24.494897    1
   24   -0.500000   -0.288675  -20.412415    3
   23   -0.500000    0.288675  -21.228911    2
   22    0.000000    0.000000  -22.045408    1
   21   -0.500000   -0.288675  -17.962925    3
   20   -0.500000    0.288675  -18.779421    2
   19    0.000000    0.000000  -19.595918    1
   18   -0.500000   -0.288675  -15.513435    3
   17   -0.500000    0.288675  -16.329932    2
   16    0.000000    0.000000  -17.146428    1
   15   -0.500000   -0.288675  -13.063945    3
   14   -0.500000    0.288675  -13.880442    2
   13    0.000000    0.000000  -14.696938    1
   12   -0.500000   -0.288675  -10.614456    3
   11   -0.500000    0.288675  -11.430952    2
   10    0.000000    0.000000  -12.247449    1
    9   -0.500000   -0.288675   -8.164966    3
    8   -0.500000    0.288675   -8.981462    2
    7    0.000000    0.000000   -9.797959    1
    6   -0.500000   -0.288675   -5.715476    3
    5   -0.500000    0.288675   -6.531973    2
    4    0.000000    0.000000   -7.348469    1
    3   -0.500000   -0.288675   -3.265986    3
    2   -0.500000    0.288675   -4.082483    2
    1    0.000000    0.000000   -4.898979    1
---------------   S L A B  -------------- 
    1    0.000000    0.000000   -2.449490    1
    2   -0.500000    0.288675   -1.632993    2
    3   -0.500000   -0.288675   -0.816497    3
    4    0.000000    0.000000    0.000000    4
    5   -0.500000    0.288675    0.816497    5
    6   -0.500000   -0.288675    1.632993    6
--------------- Right Host -------------- 
    1    0.000000    0.000000    2.449490    1
    2   -0.500000    0.288675    3.265986    2
    3   -0.500000   -0.288675    4.082483    3
    4    0.000000    0.000000    4.898979    1
    5   -0.500000    0.288675    5.715476    2
    6   -0.500000   -0.288675    6.531973    3
    7    0.000000    0.000000    7.348469    1
    8   -0.500000    0.288675    8.164966    2
    9   -0.500000   -0.288675    8.981462    3
   10    0.000000    0.000000    9.797959    1
   11   -0.500000    0.288675   10.614456    2
   12   -0.500000   -0.288675   11.430952    3
   13    0.000000    0.000000   12.247449    1
   14   -0.500000    0.288675   13.063945    2
   15   -0.500000   -0.288675   13.880442    3
   16    0.000000    0.000000   14.696938    1
   17   -0.500000    0.288675   15.513435    2
   18   -0.500000   -0.288675   16.329932    3
   19    0.000000    0.000000   17.146428    1
   20   -0.500000    0.288675   17.962925    2
   21   -0.500000   -0.288675   18.779421    3
   22    0.000000    0.000000   19.595918    1
   23   -0.500000    0.288675   20.412415    2
   24   -0.500000   -0.288675   21.228911    3
   25    0.000000    0.000000   22.045408    1
   26   -0.500000    0.288675   22.861904    2
   27   -0.500000   -0.288675   23.678401    3
   28    0.000000    0.000000   24.494897    1
   29   -0.500000    0.288675   25.311394    2
   30   -0.500000   -0.288675   26.127891    3
 >>> CLSGEN99: generation of cluster coordinates
 RCUT =    2.0000000000000000       RCUTXY =    2.0000000000000000     
 Spherical Clusters are created
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
clsgen_voronoi: Cluster No.    1 sites:   55
    1    1    0  0.0000  0.0000  0.0000  0.0000
    1   -9    0 -0.5000 -0.2887 -0.8165  1.0000
    1   -9    2  0.5000 -0.2887 -0.8165  1.0000
    1   -9    4 -0.0000  0.5774 -0.8165  1.0000
    1    1    3 -0.5000 -0.8660  0.0000  1.0000
    1    1    1  0.5000 -0.8660  0.0000  1.0000
    1    1    5 -1.0000 -0.0000  0.0000  1.0000
    1    1    2  1.0000 -0.0000  0.0000  1.0000
    1    1    6 -0.5000  0.8660  0.0000  1.0000
    1    1    4  0.5000  0.8660  0.0000  1.0000
    1    2    3 -0.0000 -0.5774  0.8165  1.0000
    1    2    5 -0.5000  0.2887  0.8165  1.0000
    1    2    0  0.5000  0.2887  0.8165  1.0000
    1   -9    1 -0.0000 -1.1547 -0.8165  1.4142
    1   -9    6 -1.0000  0.5774 -0.8165  1.4142
    1   -9    7  1.0000  0.5774 -0.8165  1.4142
    1    2    9 -1.0000 -0.5774  0.8165  1.4142
    1    2    1  1.0000 -0.5774  0.8165  1.4142
    1    2    6 -0.0000  1.1547  0.8165  1.4142
    1   -8    3 -0.0000 -0.5774 -1.6330  1.7321
    1   -8    5 -0.5000  0.2887 -1.6330  1.7321
    1   -8    0  0.5000  0.2887 -1.6330  1.7321
    1   -9    3 -1.0000 -1.1547 -0.8165  1.7321
    1   -9   12  1.0000 -1.1547 -0.8165  1.7321
    1   -9    5 -1.5000 -0.2887 -0.8165  1.7321
    1   -9   17  1.5000 -0.2887 -0.8165  1.7321
    1   -9    8 -0.5000  1.4434 -0.8165  1.7321
    1   -9   15  0.5000  1.4434 -0.8165  1.7321
    1    1   10 -0.0000 -1.7321  0.0000  1.7321
    1    1    9 -1.5000 -0.8660  0.0000  1.7321
    1    1   12  1.5000 -0.8660  0.0000  1.7321
    1    1   11 -1.5000  0.8660  0.0000  1.7321
    1    1    7  1.5000  0.8660  0.0000  1.7321
    1    1    8  0.0000  1.7321  0.0000  1.7321
    1    2   16 -0.5000 -1.4434  0.8165  1.7321
    1    2   10  0.5000 -1.4434  0.8165  1.7321
    1    2   18 -1.5000  0.2887  0.8165  1.7321
    1    2    2  1.5000  0.2887  0.8165  1.7321
    1    2   11 -1.0000  1.1547  0.8165  1.7321
    1    2    4  1.0000  1.1547  0.8165  1.7321
    1    3    0 -0.5000 -0.2887  1.6330  1.7321
    1    3    2  0.5000 -0.2887  1.6330  1.7321
    1    3    4 -0.0000  0.5774  1.6330  1.7321
    1   -8    9 -1.0000 -0.5774 -1.6330  2.0000
    1   -8    1  1.0000 -0.5774 -1.6330  2.0000
    1   -8    6 -0.0000  1.1547 -1.6330  2.0000
    1    1   16 -1.0000 -1.7321  0.0000  2.0000
    1    1   14  1.0000 -1.7321  0.0000  2.0000
    1    1   18 -2.0000 -0.0000  0.0000  2.0000
    1    1   17  2.0000 -0.0000  0.0000  2.0000
    1    1   13 -1.0000  1.7321  0.0000  2.0000
    1    1   15  1.0000  1.7321  0.0000  2.0000
    1    3    1 -0.0000 -1.1547  1.6330  2.0000
    1    3    6 -1.0000  0.5774  1.6330  2.0000
    1    3    7  1.0000  0.5774  1.6330  2.0000
 Clusters from clsgen_voronoi:
CLSGEN_VORONOI: Atom    1 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom    2 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom    3 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom    4 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom    5 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom    6 Rmthlf 0.5000000 cluster    1 Sites   55
 Clusters from clsgen_tb in outer region, left:
CLSGEN_VORONOI: Atom    7 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom    8 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom    9 Rmthlf 0.5000000 cluster    1 Sites   55
 Clusters from clsgen_tb in outer region, right:
CLSGEN_VORONOI: Atom   10 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom   11 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom   12 Rmthlf 0.5000000 cluster    1 Sites   55
  Sub clsgen_voronoi  exiting <<<<<<<<<<<<<
 Preparing neighbours of Site:           1
 Number of considered neighbours is:         100
 Max. neighbour distance is:   2.0000000006666521     
 Entering VORONOI12 for atom=           1
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          15  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          17  ,only            1  vertices were found.
  Polyhedron properties 
  Number of faces :           12
 The Volume is :   0.70710678189301768     
Voronoi subroutine: RMT=  0.50000000E+00; ROUT=  0.70710678E+00; RATIO=       70.71 %
 Preparing neighbours of Site:           2
 Number of considered neighbours is:         100
 Max. neighbour distance is:   2.0000000006666521     
 Entering VORONOI12 for atom=           2
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          15  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          17  ,only            1  vertices were found.
  Polyhedron properties 
  Number of faces :           12
 The Volume is :   0.70710678189301768     
Voronoi subroutine: RMT=  0.50000000E+00; ROUT=  0.70710678E+00; RATIO=       70.71 %
 Preparing neighbours of Site:           3
 Number of considered neighbours is:         100
 Max. neighbour distance is:   2.0000000006666521     
 Entering VORONOI12 for atom=           3
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          15  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          17  ,only            1  vertices were found.
  Polyhedron properties 
  Number of faces :           12
 The Volume is :   0.70710678189301768     
Voronoi subroutine: RMT=  0.50000000E+00; ROUT=  0.70710678E+00; RATIO=       70.71 %
 Preparing neighbours of Site:           4
 Number of considered neighbours is:         100
 Max. neighbour distance is:   2.0000000006666521     
 Entering VORONOI12 for atom=           4
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          15  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          17  ,only            1  vertices were found.
  Polyhedron properties 
  Number of faces :           12
 The Volume is :   0.70710678189301768     
Voronoi subroutine: RMT=  0.50000000E+00; ROUT=  0.70710678E+00; RATIO=       70.71 %
 Preparing neighbours of Site:           5
 Number of considered neighbours is:         100
 Max. neighbour distance is:   2.0000000006666521     
 Entering VORONOI12 for atom=           5
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          15  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          17  ,only            1  vertices were found.
  Polyhedron properties 
  Number of faces :           12
 The Volume is :   0.70710678189301768     
Voronoi subroutine: RMT=  0.50000000E+00; ROUT=  0.70710678E+00; RATIO=       70.71 %
 Preparing neighbours of Site:           6
 Number of considered neighbours is:         100
 Max. neighbour distance is:   2.0000000006666521     
 Entering VORONOI12 for atom=           6
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          15  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          17  ,only            1  vertices were found.
  Polyhedron properties 
  Number of faces :           12
 The Volume is :   0.70710678189301768     
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
%    Atom     2  cellref     1 shaperef     1  idshape     1
%    Atom     3  cellref     1 shaperef     1  idshape     1
%    Atom     4  cellref     1 shaperef     1  idshape     1
%    Atom     5  cellref     1 shaperef     1  idshape     1
%    Atom     6  cellref     1 shaperef     1  idshape     1
 Constructing shape           1  with rep. atom           1
No. of panels by sub FINDPANELS for shape:    1:    4
      0.5000000001664504      0.5773502693819424      0.6123724358998515      0.7071067814221478
 Suggested number of points before muffintinization:         113
 Calculating Shape:           1

--------------------------------------------------
I             SUITABLE RADIAL MESH               I
I             ********************               I
I   IPAN       FROM       TO             POINTS  I
I                                                I
I      1  0.5000000001664504E+00  0.5773502693819424E+00        47   I
I      2  0.5773502693819424E+00  0.6123724358998515E+00        24   I
I      3  0.6123724358998515E+00  0.7071067814221478E+00        54   I
--------------------------------------------------
Faces for polyhedron......      12
Volume ....(alat^3).......    0.70710678
ASA Sphere (a.u.).........    3.01307191
MT  Sphere (a.u.).........    2.72592584
 MTRADIUS,RMTCL   2.7259258409074629        2.7259258409074629     
 RMT OF SHAPE           1  REDUCED TO    2.6986665824983884     

Your shape function will be updated 
to match to the smaller Muffin Tin sphere.
New RMT (a.u.)............    2.69866658
Percentage Change ........    1.00
 rmt  =    2.6986665824983884     
 rmax =    3.8550412942357291     
 Shapes construction finished.
 <<<<<<<<<<<<<<<<<<<<<<--->>>>>>>>>>>>>>>>>>>>>
 meshn         135
 Writing out shape           1
 *******************************************
  Analyzing lattice finised ...     
  Number of SITES..............           6
  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
Shape...   1 has cluster..   1 extra shift..  0.0000  0.0000  0.0000 for atom..   2
Shape...   1 has cluster..   1 extra shift..  0.0000  0.0000  0.0000 for atom..   3
Shape...   1 has cluster..   1 extra shift..  0.0000  0.0000  0.0000 for atom..   4
Shape...   1 has cluster..   1 extra shift..  0.0000  0.0000  0.0000 for atom..   5
Shape...   1 has cluster..   1 extra shift..  0.0000  0.0000  0.0000 for atom..   6
  ****** Volume for each atom ******
  RMAX is the maximum radius of the shape,         RMT is updated
 Atom ..    1 Volume(alat^3)  :   0.70710678   RMT :  2.69867   RMAX :  3.85504
 Atom ..    2 Volume(alat^3)  :   0.70710678   RMT :  2.69867   RMAX :  3.85504
 Atom ..    3 Volume(alat^3)  :   0.70710678   RMT :  2.69867   RMAX :  3.85504
 Atom ..    4 Volume(alat^3)  :   0.70710678   RMT :  2.69867   RMAX :  3.85504
 Atom ..    5 Volume(alat^3)  :   0.70710678   RMT :  2.69867   RMAX :  3.85504
 Atom ..    6 Volume(alat^3)  :   0.70710678   RMT :  2.69867   RMAX :  3.85504

Total volume (alat^3)    ...      4.24264069
Total Volume (a.u.^3)   ....    687.49310902

Bravais cross prod.(alat^3):      0.86602540

 +++++++++++ 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 with the name file (as given in inputcard) found.
  I will use jellium potentials instead.
  Full  Potential Output 
 MESHN_ALL(IDSHAPE(IAT))           1           1         135
 MESHN_ALL(IDSHAPE(IAT))           2           1         135
 MESHN_ALL(IDSHAPE(IAT))           3           1         135
 MESHN_ALL(IDSHAPE(IAT))           4           1         135
 MESHN_ALL(IDSHAPE(IAT))           5           1         135
 MESHN_ALL(IDSHAPE(IAT))           6           1         135
  ****  JELLSTART POTENTIALS **** 
 From atom No.           1 to atom No.           6
Generating potential for atom     1 at site     1 with shape     1  
 Using database ....: ElementDataBase/Vac0.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :   0.00
Number of Core   States :   0
All other states are above :  0.0000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 Using database ....: ElementDataBase/Vac0.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :   0.00
Number of Core   States :   0
All other states are above :  0.0000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
Generating potential for atom     2 at site     2 with shape     1  
 Using database ....: ElementDataBase/Vac0.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :   0.00
Number of Core   States :   0
All other states are above :  0.0000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 Using database ....: ElementDataBase/Vac0.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :   0.00
Number of Core   States :   0
All other states are above :  0.0000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
Generating potential for atom     3 at site     3 with shape     1  
 Using database ....: ElementDataBase/Vac0.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :   0.00
Number of Core   States :   0
All other states are above :  0.0000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 Using database ....: ElementDataBase/Vac0.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :   0.00
Number of Core   States :   0
All other states are above :  0.0000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
Generating potential for atom     4 at site     4 with shape     1  
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
Generating potential for atom     5 at site     5 with shape     1  
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
Generating potential for atom     6 at site     6 with shape     1  
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 >>> CLSGEN_TB: generation of cluster coordinates
 RCUT =    2.0000000000000000       RCUTXY =    2.0000000000000000     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :          43
 clsgen_tb: Touching RMT of site:           1 :  0.50000000016645041     
 clsgen_tb: cluster size of site:           2 :          43
 clsgen_tb: Touching RMT of site:           2 :  0.50000000016645041     
 clsgen_tb: cluster size of site:           3 :          43
 clsgen_tb: Touching RMT of site:           3 :  0.50000000016645041     
 clsgen_tb: cluster size of site:           4 :          43
 clsgen_tb: Touching RMT of site:           4 :  0.50000000016645041     
 clsgen_tb: cluster size of site:           5 :          43
 clsgen_tb: Touching RMT of site:           5 :  0.50000000016645041     
 clsgen_tb: cluster size of site:           6 :          43
 clsgen_tb: Touching RMT of site:           6 :  0.50000000016645041     
 clsgen_tb: cluster size of site:           7 :          43
 clsgen_tb: Touching RMT of site:           7 :  0.50000000016645041     
 clsgen_tb: cluster size of site:           8 :          43
 clsgen_tb: Touching RMT of site:           8 :  0.50000000016645041     
 clsgen_tb: cluster size of site:           9 :          43
 clsgen_tb: Touching RMT of site:           9 :  0.50000000016645041     
 clsgen_tb: cluster size of site:          10 :          43
 clsgen_tb: Touching RMT of site:          10 :  0.50000000016645041     
 clsgen_tb: cluster size of site:          11 :          43
 clsgen_tb: Touching RMT of site:          11 :  0.50000000016645041     
 clsgen_tb: cluster size of site:          12 :          43
 clsgen_tb: Touching RMT of site:          12 :  0.50000000016645041     
clsgen_voronoi: Cluster No.    1 sites:   55
    1    1    0  0.0000  0.0000  0.0000  0.0000
    1   -9    0 -0.5000 -0.2887 -0.8165  1.0000
    1   -9    2  0.5000 -0.2887 -0.8165  1.0000
    1   -9    4 -0.0000  0.5774 -0.8165  1.0000
    1    1    3 -0.5000 -0.8660  0.0000  1.0000
    1    1    1  0.5000 -0.8660  0.0000  1.0000
    1    1    5 -1.0000 -0.0000  0.0000  1.0000
    1    1    2  1.0000 -0.0000  0.0000  1.0000
    1    1    6 -0.5000  0.8660  0.0000  1.0000
    1    1    4  0.5000  0.8660  0.0000  1.0000
    1    2    3 -0.0000 -0.5774  0.8165  1.0000
    1    2    5 -0.5000  0.2887  0.8165  1.0000
    1    2    0  0.5000  0.2887  0.8165  1.0000
    1   -9    1 -0.0000 -1.1547 -0.8165  1.4142
    1   -9    6 -1.0000  0.5774 -0.8165  1.4142
    1   -9    7  1.0000  0.5774 -0.8165  1.4142
    1    2    9 -1.0000 -0.5774  0.8165  1.4142
    1    2    1  1.0000 -0.5774  0.8165  1.4142
    1    2    6 -0.0000  1.1547  0.8165  1.4142
    1   -8    3 -0.0000 -0.5774 -1.6330  1.7321
    1   -8    5 -0.5000  0.2887 -1.6330  1.7321
    1   -8    0  0.5000  0.2887 -1.6330  1.7321
    1   -9    3 -1.0000 -1.1547 -0.8165  1.7321
    1   -9   12  1.0000 -1.1547 -0.8165  1.7321
    1   -9    5 -1.5000 -0.2887 -0.8165  1.7321
    1   -9   17  1.5000 -0.2887 -0.8165  1.7321
    1   -9    8 -0.5000  1.4434 -0.8165  1.7321
    1   -9   15  0.5000  1.4434 -0.8165  1.7321
    1    1   10 -0.0000 -1.7321  0.0000  1.7321
    1    1    9 -1.5000 -0.8660  0.0000  1.7321
    1    1   12  1.5000 -0.8660  0.0000  1.7321
    1    1   11 -1.5000  0.8660  0.0000  1.7321
    1    1    7  1.5000  0.8660  0.0000  1.7321
    1    1    8  0.0000  1.7321  0.0000  1.7321
    1    2   16 -0.5000 -1.4434  0.8165  1.7321
    1    2   10  0.5000 -1.4434  0.8165  1.7321
    1    2   18 -1.5000  0.2887  0.8165  1.7321
    1    2    2  1.5000  0.2887  0.8165  1.7321
    1    2   11 -1.0000  1.1547  0.8165  1.7321
    1    2    4  1.0000  1.1547  0.8165  1.7321
    1    3    0 -0.5000 -0.2887  1.6330  1.7321
    1    3    2  0.5000 -0.2887  1.6330  1.7321
    1    3    4 -0.0000  0.5774  1.6330  1.7321
    1   -8    9 -1.0000 -0.5774 -1.6330  2.0000
    1   -8    1  1.0000 -0.5774 -1.6330  2.0000
    1   -8    6 -0.0000  1.1547 -1.6330  2.0000
    1    1   16 -1.0000 -1.7321  0.0000  2.0000
    1    1   14  1.0000 -1.7321  0.0000  2.0000
    1    1   18 -2.0000 -0.0000  0.0000  2.0000
    1    1   17  2.0000 -0.0000  0.0000  2.0000
    1    1   13 -1.0000  1.7321  0.0000  2.0000
    1    1   15  1.0000  1.7321  0.0000  2.0000
    1    3    1 -0.0000 -1.1547  1.6330  2.0000
    1    3    6 -1.0000  0.5774  1.6330  2.0000
    1    3    7  1.0000  0.5774  1.6330  2.0000
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    2 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    3 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    4 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    5 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    6 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
 Clusters from clsgen_tb in outer region, left:
CLSGEN_TB: Atom    7 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    8 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    9 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
 Clusters from clsgen_tb in outer region, right:
CLSGEN_TB: Atom   10 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom   11 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom   12 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
