***** Input file for TB-KKR code *****
      ***Running options*** 
RUNOPT 
xigid-efLLOYD   ewald2d NEWSOSOLDOS
+-------+-------+-------+-------+-------+
      ***test options*** (2 lines) 
TESTOPT
ie      RMESH   clusters 
MPIenergfullBZ  DOS              
+-------+-------+-------+-------+-------+ 
  LMAX=3    NSPIN=2   NATYP=80
--------------------------------------------
 ** Description of lattice**
ALATBASIS= 20.156973053 1.0 1.0        lattice constants  = 10.116666667 Ang. = c/3  > strained 10.666667 (1.054365766)
BASISCALE= 1.0     1.0      1.0        scaling factor
LATTICE=1
BRAVAIS 
 0.38437499  0.          0.      = a*(1,0,0), a = 8.031293761 a.u. = 4.25 Ang. > strained 4.10 (0.964705882) = 0.384374988*c/3
 0.19218749 -0.33287851  0.      = a*(0.5, \sqrt{3}/2, 0) = a*(sin(30), cos(30), 0)
 0.19218749 -0.11095950  1.      = c/3*(0,0,1)+ a*(0.5, \sqrt{3}/6, 0)

----------------------------------------------------------------------
NAEZ=80   NEMB=0   NEMBZ=0  KAOEZ=0
CARTESIAN= T
RBASIS                                                              <SHAPE> 
  0.00000000000000e+00  0.00000000000000e+00  0.00000000000000e+00      1
  1.92187500000000e-01 -1.10959504859881e-01  5.05000000000001e-02      2
  3.84375000000000e-01 -2.21919009719762e-01  1.67000000000000e-01      3
  5.76562500000000e-01 -3.32878514579644e-01  2.83500000000000e-01      4
  1.92187500000000e-01 -1.10959504859881e-01  3.67000000000000e-01      5
  3.84375000000000e-01 -2.21919009719762e-01  4.50500000000000e-01      6
  5.76562500000000e-01 -3.32878514579644e-01  5.67000000000000e-01      7
  1.92187500000000e-01 -1.10959504859881e-01  6.83500000000000e-01      8
  3.84375000000000e-01 -2.21919009719762e-01  7.34000000000000e-01      9
  5.76562500000000e-01 -3.32878514579644e-01  8.67000000000000e-01     10
  1.92187500000000e-01 -1.10959504859881e-01  1.00000000000000e+00      1
  3.84375000000000e-01 -2.21919009719762e-01  1.05050000000000e+00      2
  5.76562500000000e-01 -3.32878514579643e-01  1.16700000000000e+00      3
  7.68750000000000e-01 -4.43838019439525e-01  1.28350000000000e+00      4
  3.84375000000000e-01 -2.21919009719762e-01  1.36700000000000e+00      5
  5.76562500000000e-01 -3.32878514579643e-01  1.45050000000000e+00      6
  7.68750000000000e-01 -4.43838019439525e-01  1.56700000000000e+00      7
  3.84375000000000e-01 -2.21919009719762e-01  1.68350000000000e+00      8
  5.76562500000000e-01 -3.32878514579643e-01  1.73400000000000e+00      9
  7.68750000000000e-01 -4.43838019439525e-01  1.86700000000000e+00     10
  3.84375000000000e-01 -2.21919009719762e-01  2.00000000000000e+00      1
  5.76562500000000e-01 -3.32878514579643e-01  2.05050000000000e+00      2
  7.68750000000000e-01 -4.43838019439525e-01  2.16700000000000e+00      3
  9.60937500000000e-01 -5.54797524299406e-01  2.28350000000000e+00      4
  5.76562500000000e-01 -3.32878514579643e-01  2.36700000000000e+00      5
  7.68750000000000e-01 -4.43838019439525e-01  2.45050000000000e+00      6
  9.60937500000000e-01 -5.54797524299406e-01  2.56700000000000e+00      7
  5.76562500000000e-01 -3.32878514579643e-01  2.68350000000000e+00      8
  7.68750000000000e-01 -4.43838019439525e-01  2.73400000000000e+00      9
  9.60937500000000e-01 -5.54797524299406e-01  2.86700000000000e+00     10
  5.76562500000000e-01 -3.32878514579643e-01  3.00000000000000e+00      1
  7.68750000000000e-01 -4.43838019439525e-01  3.05050000000000e+00      2
  9.60937500000000e-01 -5.54797524299406e-01  3.16700000000000e+00      3
  1.15312500000000e+00 -6.65757029159287e-01  3.28350000000000e+00      4
  7.68750000000000e-01 -4.43838019439525e-01  3.36700000000000e+00      5
  9.60937500000000e-01 -5.54797524299406e-01  3.45050000000000e+00      6
  1.15312500000000e+00 -6.65757029159287e-01  3.56700000000000e+00      7
  7.68750000000000e-01 -4.43838019439525e-01  3.68350000000000e+00      8
  9.60937500000000e-01 -5.54797524299406e-01  3.73400000000000e+00      9
  1.15312500000000e+00 -6.65757029159287e-01  3.86700000000000e+00     10
  7.68750000000000e-01 -4.43838019439525e-01  4.00000000000000e+00      1
  9.60937500000000e-01 -5.54797524299406e-01  4.05050000000000e+00      2
  1.15312500000000e+00 -6.65757029159287e-01  4.16700000000000e+00      3
  1.34531250000000e+00 -7.76716534019168e-01  4.28350000000000e+00      4
  9.60937500000000e-01 -5.54797524299406e-01  4.36700000000000e+00      5
  1.15312500000000e+00 -6.65757029159287e-01  4.45050000000000e+00      6
  1.34531250000000e+00 -7.76716534019168e-01  4.56700000000000e+00      7
  9.60937500000000e-01 -5.54797524299406e-01  4.68350000000000e+00      8
  1.15312500000000e+00 -6.65757029159287e-01  4.73400000000000e+00      9
  1.34531250000000e+00 -7.76716534019168e-01  4.86700000000000e+00     10
  9.60937500000000e-01 -5.54797524299406e-01  5.00000000000000e+00      1
  1.15312500000000e+00 -6.65757029159287e-01  5.05050000000000e+00      2
  1.34531250000000e+00 -7.76716534019168e-01  5.16700000000000e+00      3
  1.53750000000000e+00 -8.87676038879049e-01  5.28350000000000e+00      4
  1.15312500000000e+00 -6.65757029159287e-01  5.36700000000000e+00      5
  1.34531250000000e+00 -7.76716534019168e-01  5.45050000000000e+00      6
  1.53750000000000e+00 -8.87676038879049e-01  5.56700000000000e+00      7
  1.15312500000000e+00 -6.65757029159287e-01  5.68350000000000e+00      8
  1.34531250000000e+00 -7.76716534019168e-01  5.73400000000000e+00      9
  1.53750000000000e+00 -8.87676038879049e-01  5.86700000000000e+00     10
  1.15312500000000e+00 -6.65757029159287e-01  6.00000000000000e+00      1
  1.34531250000000e+00 -7.76716534019168e-01  6.05050000000000e+00      2
  1.53750000000000e+00 -8.87676038879049e-01  6.16700000000000e+00      3
  1.72968750000000e+00 -9.98635543738930e-01  6.28350000000000e+00      4
  1.34531250000000e+00 -7.76716534019168e-01  6.36700000000000e+00      5
  1.53750000000000e+00 -8.87676038879049e-01  6.45050000000000e+00      6
  1.72968750000000e+00 -9.98635543738930e-01  6.56700000000000e+00      7
  1.34531250000000e+00 -7.76716534019168e-01  6.68350000000000e+00      8
  1.53750000000000e+00 -8.87676038879049e-01  6.73400000000000e+00      9
  1.72968750000000e+00 -9.98635543738930e-01  6.86700000000000e+00     10
  1.34531250000000e+00 -7.76716534019168e-01  7.00000000000000e+00      1
  1.53750000000000e+00 -8.87676038879049e-01  7.05050000000000e+00      2
  1.72968750000000e+00 -9.98635543738930e-01  7.16700000000000e+00      3
  1.92187500000000e+00 -1.10959504859881e+00  7.28350000000000e+00      4
  1.53750000000000e+00 -8.87676038879049e-01  7.36700000000000e+00      5
  1.72968750000000e+00 -9.98635543738930e-01  7.45050000000000e+00      6
  1.92187500000000e+00 -1.10959504859881e+00  7.56700000000000e+00      7
  1.53750000000000e+00 -8.87676038879049e-01  7.68350000000000e+00      8
  1.72968750000000e+00 -9.98635543738930e-01  7.73400000000000e+00      9
  1.92187500000000e+00 -1.10959504859881e+00  7.86700000000000e+00     10
  1.53750000000000e+00 -8.87676038879049e-01  8.00000000000000e+00      1
  1.72968750000000e+00 -9.98635543738930e-01  8.05050000000000e+00      2
  1.92187500000000e+00 -1.10959504859881e+00  8.16700000000000e+00      3
  2.11406250000000e+00 -1.22055455345869e+00  8.28350000000000e+00      4
  1.72968750000000e+00 -9.98635543738930e-01  8.36700000000000e+00      5
  1.92187500000000e+00 -1.10959504859881e+00  8.45050000000000e+00      6
  2.11406250000000e+00 -1.22055455345869e+00  8.56700000000000e+00      7
  1.72968750000000e+00 -9.98635543738930e-01  8.68350000000000e+00      8
  1.92187500000000e+00 -1.10959504859881e+00  8.73400000000000e+00      9
  2.11406250000000e+00 -1.22055455345869e+00  8.86700000000000e+00     10
  1.72968750000000e+00 -9.98635543738930e-01  9.00000000000000e+00      1
  1.92187500000000e+00 -1.10959504859881e+00  9.05050000000000e+00      2
  2.11406250000000e+00 -1.22055455345869e+00  9.16700000000000e+00      3
  2.30625000000000e+00 -1.33151405831857e+00  9.28350000000000e+00      4
  1.92187500000000e+00 -1.10959504859881e+00  9.36700000000000e+00      5
  2.11406250000000e+00 -1.22055455345869e+00  9.45050000000000e+00      6
  2.30625000000000e+00 -1.33151405831857e+00  9.56700000000000e+00      7
  1.92187500000000e+00 -1.10959504859881e+00  9.68350000000000e+00      8
  2.11406250000000e+00 -1.22055455345869e+00  9.73400000000000e+00      9
  2.30625000000000e+00 -1.33151405831857e+00  9.86700000000000e+00     10

SCALING=  1.0        1.0        1.0
----------------------------------------------------------------------
INTERFACE= T
NRIGHTHO=  10    NLBASIS=  10
NLEFTHOS=  10    NRBASIS=  10
LEFTBASIS    X                 Y                  Z       REFPOT
 -1.92187500000000e-01  1.10959504859881e-01 -1.00000000000000e+00   1     1
  8.32667268468867e-17  2.77555756156289e-17 -9.49500000000000e-01   2     1
  1.92187500000000e-01 -1.10959504859881e-01 -8.33000000000000e-01   3     2
  3.84375000000000e-01 -2.21919009719762e-01 -7.16500000000000e-01   4     3
  8.32667268468867e-17  0.00000000000000e+00 -6.33000000000000e-01   5     3
  1.92187500000000e-01 -1.10959504859881e-01 -5.49500000000000e-01   6     3
  3.84375000000000e-01 -2.21919009719762e-01 -4.33000000000000e-01   7     2
  2.77555756156289e-17  1.38777878078145e-17 -3.16500000000000e-01   8     1
  1.92187500000000e-01 -1.10959504859881e-01 -2.66000000000000e-01   9     1
  3.84375000000000e-01 -2.21919009719762e-01 -1.33000000000000e-01  10     4
RIGHBASIS                                                         
  1.53750000000000e+00 -8.87676038879049e-01  8.00000000000000e+00   1     1
  1.72968750000000e+00 -9.98635543738930e-01  8.05050000000000e+00   2     1
  1.92187500000000e+00 -1.10959504859881e+00  8.16700000000000e+00   3     2
  2.11406250000000e+00 -1.22055455345869e+00  8.28350000000000e+00   4     3
  1.72968750000000e+00 -9.98635543738930e-01  8.36700000000000e+00   5     3
  1.92187500000000e+00 -1.10959504859881e+00  8.45050000000000e+00   6     3
  2.11406250000000e+00 -1.22055455345869e+00  8.56700000000000e+00   7     2
  1.72968750000000e+00 -9.98635543738930e-01  8.68350000000000e+00   8     1
  1.92187500000000e+00 -1.10959504859881e+00  8.73400000000000e+00   9     1
  2.11406250000000e+00 -1.22055455345869e+00  8.86700000000000e+00  10     4
---------------------------------------
ZPERIODL=  -1.92187500000000e-01  1.10959504859881e-01 -1.00000000000000e+00
ZPERIODR=   1.92187500000000e-01 -1.10959504859881e-01  1.00000000000000e+00
----------------------------------------------------------------------
Parameters for the clusters    (if same spherical cluster else cylindrical)
RCLUSTZ=0.65d0       RCLUSTXY=0.65d0
----------------------------------------------------------------------
ATOMINFO
Z     LMXC  KFG    CLS  REFPOT NTC  FAC   IRNS  RMT        WGHT
 0.00 1 3 3 0 0     1     1     1    1.   235   2.2671000  1.
 0.00 1 3 3 0 0     2     1     2    1.   248   2.2671000  1.
 0.00 1 3 3 0 0     3     2     3    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     4     3     4    1.   205   2.3562000  1.
 0.00 1 3 3 0 0     5     3     5    1.   199   2.3562000  1.
 0.00 1 3 3 0 0     6     3     6    1.   205   2.3562000  1.
 0.00 1 3 3 0 0     7     2     7    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     8     1     8    1.   248   2.2671000  1.
 0.00 1 3 3 0 0     9     1     9    1.   235   2.2671000  1.
 0.00 1 3 3 0 0    10     4    10    1.   199   2.5740000  1.
52.00 1 3 3 0 0     1     1     1    1.   235   2.2671000  1.
 0.00 1 3 3 0 0     2     1     2    1.   248   2.2671000  1.
51.00 1 3 3 0 0     3     2     3    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     4     3     4    1.   205   2.3562000  1.
52.00 1 3 3 0 0     5     3     5    1.   199   2.3562000  1.
 0.00 1 3 3 0 0     6     3     6    1.   205   2.3562000  1.
51.00 1 3 3 0 0     7     2     7    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     8     1     8    1.   248   2.2671000  1.
52.00 1 3 3 0 0     9     1     9    1.   235   2.2671000  1.
 0.00 1 3 3 0 0    10     4    10    1.   199   2.5740000  1.
52.00 1 3 3 0 0     1     1     1    1.   235   2.2671000  1.
 0.00 1 3 3 0 0     2     1     2    1.   248   2.2671000  1.
51.00 1 3 3 0 0     3     2     3    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     4     3     4    1.   205   2.3562000  1.
52.00 1 3 3 0 0     5     3     5    1.   199   2.3562000  1.
 0.00 1 3 3 0 0     6     3     6    1.   205   2.3562000  1.
51.00 1 3 3 0 0     7     2     7    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     8     1     8    1.   248   2.2671000  1.
52.00 1 3 3 0 0     9     1     9    1.   235   2.2671000  1.
 0.00 1 3 3 0 0    10     4    10    1.   199   2.5740000  1.
52.00 1 3 3 0 0     1     1     1    1.   235   2.2671000  1.
 0.00 1 3 3 0 0     2     1     2    1.   248   2.2671000  1.
51.00 1 3 3 0 0     3     2     3    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     4     3     4    1.   205   2.3562000  1.
52.00 1 3 3 0 0     5     3     5    1.   199   2.3562000  1.
 0.00 1 3 3 0 0     6     3     6    1.   205   2.3562000  1.
51.00 1 3 3 0 0     7     2     7    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     8     1     8    1.   248   2.2671000  1.
52.00 1 3 3 0 0     9     1     9    1.   235   2.2671000  1.
 0.00 1 3 3 0 0    10     4    10    1.   199   2.5740000  1.
52.00 1 3 3 0 0     1     1     1    1.   235   2.2671000  1.
 0.00 1 3 3 0 0     2     1     2    1.   248   2.2671000  1.
51.00 1 3 3 0 0     3     2     3    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     4     3     4    1.   205   2.3562000  1.
52.00 1 3 3 0 0     5     3     5    1.   199   2.3562000  1.
 0.00 1 3 3 0 0     6     3     6    1.   205   2.3562000  1.
51.00 1 3 3 0 0     7     2     7    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     8     1     8    1.   248   2.2671000  1.
52.00 1 3 3 0 0     9     1     9    1.   235   2.2671000  1.
 0.00 1 3 3 0 0    10     4    10    1.   199   2.5740000  1.
52.00 1 3 3 0 0     1     1     1    1.   235   2.2671000  1.
 0.00 1 3 3 0 0     2     1     2    1.   248   2.2671000  1.
51.00 1 3 3 0 0     3     2     3    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     4     3     4    1.   205   2.3562000  1.
52.00 1 3 3 0 0     5     3     5    1.   199   2.3562000  1.
 0.00 1 3 3 0 0     6     3     6    1.   205   2.3562000  1.
51.00 1 3 3 0 0     7     2     7    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     8     1     8    1.   248   2.2671000  1.
52.00 1 3 3 0 0     9     1     9    1.   235   2.2671000  1.
 0.00 1 3 3 0 0    10     4    10    1.   199   2.5740000  1.
52.00 1 3 3 0 0     1     1     1    1.   235   2.2671000  1.
 0.00 1 3 3 0 0     2     1     2    1.   248   2.2671000  1.
51.00 1 3 3 0 0     3     2     3    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     4     3     4    1.   205   2.3562000  1.
52.00 1 3 3 0 0     5     3     5    1.   199   2.3562000  1.
 0.00 1 3 3 0 0     6     3     6    1.   205   2.3562000  1.
51.00 1 3 3 0 0     7     2     7    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     8     1     8    1.   248   2.2671000  1.
52.00 1 3 3 0 0     9     1     9    1.   235   2.2671000  1.
 0.00 1 3 3 0 0    10     4    10    1.   199   2.5740000  1.
 0.00 1 3 3 0 0     1     1     1    1.   235   2.2671000  1.
 0.00 1 3 3 0 0     2     1     2    1.   248   2.2671000  1.
 0.00 1 3 3 0 0     3     2     3    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     4     3     4    1.   205   2.3562000  1.
 0.00 1 3 3 0 0     5     3     5    1.   199   2.3562000  1.
 0.00 1 3 3 0 0     6     3     6    1.   205   2.3562000  1.
 0.00 1 3 3 0 0     7     2     7    1.   216   2.4948000  1.
 0.00 1 3 3 0 0     8     1     8    1.   248   2.2671000  1.
 0.00 1 3 3 0 0     9     1     9    1.   235   2.2671000  1.
 0.00 1 3 3 0 0    10     4    10    1.   199   2.5740000  1.
----------------------------------------------------------------------
EMIN      EMAX       TEMPR      NPOL      NPT1    NPT2     NPT3  
-1.2      1.2         473.       7          7      40        6
-1.2      1.2         473.       5          5      30        3
-2.2      1.2         473.       5          5      40        3
-2.5      1.2         473.       0          0     100        0
 0.6000   0.6500      20.        0          0      101       0
 0.4055   0.4070       5.        0          0      101       0
 0.55     0.75        400.d0     0          0      80        0
----------------------------------------------------------------------
  IRNUMX= 10    2TCCOR= 40    IPRCOR= 0    IFILE= 13      IPE= 0
     KMT= 3        KWS= 2    
  KSHAPE= 2        IRM= 484      INS= 1     ICST= 2    INSREF= 0  
    KCOR= 1      KVREL= 1     KEXCOR= 2   ITCCOR= 50
 KHYPERF= 0     KHFELD= 0       KEFG= 0   KFORCE= 0
     KTE= 1       KPRE= 1      KVMAD= 0   KSCOEF= 0      
 IPOTOUT= 1  IGREENFUN= 0        ICC= 0   ISHIFT= 0
  HFIELD= 0.0   VCONST= 0.0d0 
 NPAN_LOG= 17  NPAN_EQ= 7       NCHEB= 12   R_LOG= 0.80d0
            
BZDIVIDE= 40 40 1  
----------------------------------------------------------------------
NSTEPS     IMIX    STRMIX       FCM       QBOUND    BRYMIX      ITDBRY
500         5      0.0200       20.0      1.D-7      0.02        30
----------------------------------------------------------------------
LINIPOL= f      LRHOSYM=f    LCOMPLEX= f
Center of inversion :      NZ=1     LCENTER= t
 LOGINV= f       INIPOL= 0     IXIPOL=  0
CENTROFIN=   0.0      0.0      0.0
----------------------------------------------------------------------
MMIN= 1   MMAX=6                      mmin mmax (bands)
SRINOUT=   0   0   0  00              sinn(0/1)sout(0/23)rin(0/1)rout(0/17)
----------------------------------------------------------------------
 DIRECNO= 3 
 DIRECDEF 
  50 
 0.0   0.0   0.0    0.0   0.0  0.0   < Gamma 
 0.0   0.0   1.0    0.0   0.0  0.0   < H 
  50 
 0.0   0.0   0.0    0.0   0.0  0.0   < Gamma 
 1.0   1.0   0.0    0.0   0.0  0.0   < 
  50 
 0.0   0.0   0.0    0.0   0.0  0.0   < Gamma 
 1.0   1.0   1.0    0.0   0.0  0.0   <   

----------------------------------------------------------------------
FILES
4Ryshift                                      I12
potential                                     I13
madelung                                      I40
shapefun                                      I19
scoef                                         I25
----------------------------------------|40---------------------------
**********************************************************************
This is used for decimation , put   vacuum  in the file to have vacuum
DECIFILES 
fedeci.fp1                                  left (up) host
fedeci.fp2                                  right (down) host
----------------------------------------|40---------------------------
Parameters for ewald sums
RMAX=15.0d0     GMAX=900.d0     (fcc 7  65)
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