 
  CRYSTAL PROJECTION (INDXPROJ)
  ----------------------------------------------------------------------------- 
 | Before Projction, the three lattice vectors:
 | 
 |       3.533617560550      0.000000000000      0.000000000000
 |       0.000000000000      3.533617560550      0.000000000000
 |       0.000000000000      0.000000000000      3.533617560550
 | 
 | -----------------------------------------
 | projection vector along X axis is x[  1  1  1]
 | upward vector along Y axis is     y[  1  1 -2]
 | -----------------------------------------
 | Orientation matrix is as follows:
 |             0.577350    0.577350    0.577350
 |             0.408248    0.408248   -0.816497
 |            -0.707107    0.707107    0.000000
 | -----------------------------------------
 | 
 | After Projction, the three lattice vectors:
 | 
 |       2.040135049797      1.442593328248     -2.498644939185
 |       2.040135049797      1.442593328248      2.498644939185
 |       2.040135049797     -2.885186656495      0.000000000000
 
  KPPRA METHOD
  ----------------------------------------------------------------------------- 
 | After reading, the three lattice vectors:
 | 
 |    2.040135049797000   1.442593328248000  -2.498644939185000
 |    2.040135049797000   1.442593328248000   2.498644939185000
 |    2.040135049797000  -2.885186656495000   0.000000000000000
 |    C 
 |    8
 | -----------------------------------------
 | K-Point Per Reciprocal Atom is  8000
 | -----------------------------------------
 | 
 | Automatic mesh
 |   0
 | Gamma-centered
 |  10 10 10
 |   0  0  0
 
  AFFINE PURE DEFORMATION      000/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.040135049797      1.442593328248     -2.498644939185
 |       2.040135049797      1.442593328248      2.498644939185
 |       2.040135049797     -2.885186656495      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0000
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0000  0.0000
 |           0.0000  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.040135049797      1.442593328248     -2.498644939185
 |       2.040135049797      1.442593328248      2.498644939185
 |       2.040135049797     -2.885186656495      0.000000000000
 
  AFFINE DEFORMATION      000/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.98181301
 | ENERGY WITHOUT ENTROPY :     -80.98181301
 | ENERGY(SIMGA->0)       :     -80.98181301
 | Pxx (kB)               :          -0.0253
 | Pyy (kB)               :          -0.0253
 | Pzz (kB)               :          -0.0253
 | Pxy (kB)               :           0.0000
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.2416
 | VOLUME (Ang^3)         :          44.2000
 
  AFFINE PURE DEFORMATION      001/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.041407913112      1.443493378529     -2.500203872002
 |       2.041407913112      1.443493378529      2.500203872002
 |       2.041407913112     -2.886986757058      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0200
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0100  0.0000
 |           0.0100  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.055842846897      1.463907457660     -2.500203872002
 |       2.055842846897      1.463907457660      2.500203872002
 |       2.012538045541     -2.866572677927      0.000000000000
 
  AFFINE DEFORMATION      001/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.95424901
 | ENERGY WITHOUT ENTROPY :     -80.95424901
 | ENERGY(SIMGA->0)       :     -80.95424901
 | Pxx (kB)               :          -0.0574
 | Pyy (kB)               :          -0.0301
 | Pzz (kB)               :          -0.0171
 | Pxy (kB)               :        -100.1208
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.3910
 | VOLUME (Ang^3)         :          44.2100
 
  AFFINE PURE DEFORMATION      002/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.056125208798      1.462482651887     -2.502724127432
 |       2.056125208798      1.462482651887      2.502724127432
 |       2.012814459699     -2.863782672807      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0196
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0098  0.0000
 |           0.0098  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.070463274013      1.482640742169     -2.502724127432
 |       2.070463274013      1.482640742169      2.502724127432
 |       1.984738158985     -2.844049197712      0.000000000000
 
  AFFINE DEFORMATION      002/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.87431132
 | ENERGY WITHOUT ENTROPY :     -80.87431132
 | ENERGY(SIMGA->0)       :     -80.87431132
 | Pxx (kB)               :          -0.1086
 | Pyy (kB)               :          -0.0513
 | Pzz (kB)               :          -0.0172
 | Pxy (kB)               :        -194.9816
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.5241
 | VOLUME (Ang^3)         :          44.2200
 
  AFFINE PURE DEFORMATION      003/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.071110378660      1.481151546240     -2.505310594919
 |       2.071110378660      1.481151546240      2.505310594919
 |       1.985358471020     -2.841192574144      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0192
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0096  0.0000
 |           0.0096  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.085352220451      1.501066069112     -2.505310594919
 |       2.085352220451      1.501066069112      2.505310594919
 |       1.958039311653     -2.822102588846      0.000000000000
 
  AFFINE DEFORMATION      003/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.74696449
 | ENERGY WITHOUT ENTROPY :     -80.74696449
 | ENERGY(SIMGA->0)       :     -80.74696449
 | Pxx (kB)               :          -0.1191
 | Pyy (kB)               :          -0.0479
 | Pzz (kB)               :           0.0068
 | Pxy (kB)               :        -284.5651
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.6714
 | VOLUME (Ang^3)         :          44.2400
 
  AFFINE PURE DEFORMATION      004/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.086327840931      1.499513381872     -2.507928245158
 |       2.086327840931      1.499513381872      2.507928245158
 |       1.958955369494     -2.819183435073      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0189
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0094  0.0000
 |           0.0094  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.100474193590      1.519195719994     -2.507928245158
 |       2.100474193590      1.519195719994      2.507928245158
 |       1.932359299352     -2.800702724040      0.000000000000
 
  AFFINE DEFORMATION      004/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.57667866
 | ENERGY WITHOUT ENTROPY :     -80.57667866
 | ENERGY(SIMGA->0)       :     -80.57667866
 | Pxx (kB)               :          -0.0742
 | Pyy (kB)               :           0.0059
 | Pzz (kB)               :           0.0493
 | Pxy (kB)               :        -368.8783
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.7989
 | VOLUME (Ang^3)         :          44.2600
 
  AFFINE PURE DEFORMATION      005/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.101765077762      1.517595116908     -2.510550290598
 |       2.101765077762      1.517595116908      2.510550290598
 |       1.933546865494     -2.797751943331      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0185
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0093  0.0000
 |           0.0093  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.115816884400      1.537055904665     -2.510550290598
 |       2.115816884400      1.537055904665      2.510550290598
 |       1.907641754908     -2.779848731613      0.000000000000
 
  AFFINE DEFORMATION      005/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.36767699
 | ENERGY WITHOUT ENTROPY :     -80.36767699
 | ENERGY(SIMGA->0)       :     -80.36767699
 | Pxx (kB)               :          -0.0485
 | Pyy (kB)               :           0.0281
 | Pzz (kB)               :           0.0872
 | Pxy (kB)               :        -447.9371
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.8969
 | VOLUME (Ang^3)         :          44.2900
 
  AFFINE PURE DEFORMATION      006/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.117427062018      1.535434632286     -2.513147865647
 |       2.117427062018      1.535434632286      2.513147865647
 |       1.909093507221     -2.776916572833      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0182
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0091  0.0000
 |           0.0091  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.131385558675      1.554683969213     -2.513147865647
 |       2.131385558675      1.554683969213      2.513147865647
 |       1.883848811104     -2.759561177313      0.000000000000
 
  AFFINE DEFORMATION      006/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.12390710
 | ENERGY WITHOUT ENTROPY :     -80.12390710
 | ENERGY(SIMGA->0)       :     -80.12390710
 | Pxx (kB)               :          -0.1233
 | Pyy (kB)               :          -0.0405
 | Pzz (kB)               :           0.0679
 | Pxy (kB)               :        -521.7220
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.9680
 | VOLUME (Ang^3)         :          44.3200
 
  AFFINE PURE DEFORMATION      007/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.133327683561      1.553075993179     -2.515703272494
 |       2.133327683561      1.553075993179      2.515703272494
 |       1.885565379766     -2.756707022818      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0179
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0089  0.0000
 |           0.0089  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.147194433500      1.572123561782     -2.515703272494
 |       2.147194433500      1.572123561782      2.515703272494
 |       1.860951924205     -2.739871617642      0.000000000000
 
  AFFINE DEFORMATION      007/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -79.84910038
 | ENERGY WITHOUT ENTROPY :     -79.84910038
 | ENERGY(SIMGA->0)       :     -79.84910038
 | Pxx (kB)               :          -0.1997
 | Pyy (kB)               :          -0.1318
 | Pzz (kB)               :           0.0317
 | Pxy (kB)               :        -590.2363
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          11.0321
 | VOLUME (Ang^3)         :          44.3700
 
  AFFINE PURE DEFORMATION      008/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.149451157364      1.570546915138     -2.518185513860
 |       2.149451157364      1.570546915138      2.518185513860
 |       1.862907804190     -2.737123863269      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0175
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0088  0.0000
 |           0.0088  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.163227884690      1.589401749852     -2.518185513860
 |       2.163227884690      1.589401749852      2.518185513860
 |       1.838897945740     -2.720782566741      0.000000000000
 
  AFFINE DEFORMATION      008/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -79.54684497
 | ENERGY WITHOUT ENTROPY :     -79.54684497
 | ENERGY(SIMGA->0)       :     -79.54684497
 | Pxx (kB)               :          -0.2389
 | Pyy (kB)               :          -0.2095
 | Pzz (kB)               :           0.0003
 | Pxy (kB)               :        -653.4889
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          11.0657
 | VOLUME (Ang^3)         :          44.4100
 
  AFFINE PURE DEFORMATION      009/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.165784129300      1.587882787228     -2.520563489342
 |       2.165784129300      1.587882787228      2.520563489342
 |       1.841070935925     -2.718182363849      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0172
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0086  0.0000
 |           0.0086  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.179472774017      1.606553340067     -2.520563489342
 |       2.179472774017      1.606553340067      2.520563489342
 |       1.817638329340     -2.702311062677      0.000000000000
 
  AFFINE DEFORMATION      009/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -79.22045794
 | ENERGY WITHOUT ENTROPY :     -79.22045794
 | ENERGY(SIMGA->0)       :     -79.22045794
 | Pxx (kB)               :          -0.2333
 | Pyy (kB)               :          -0.2647
 | Pzz (kB)               :          -0.0258
 | Pxy (kB)               :        -711.4635
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          11.2241
 | VOLUME (Ang^3)         :          44.4700
 
  AFFINE PURE DEFORMATION      010/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.182332289470      1.605125550661     -2.522812806454
 |       2.182332289470      1.605125550661      2.522812806454
 |       1.820023110170     -2.699909442381      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0169
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0085  0.0000
 |           0.0085  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.195935048374      1.623619892097     -2.522812806454
 |       2.195935048374      1.623619892097      2.522812806454
 |       1.797142521675     -2.684485517719      0.000000000000
 
  AFFINE DEFORMATION      010/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -78.87312214
 | ENERGY WITHOUT ENTROPY :     -78.87312214
 | ENERGY(SIMGA->0)       :     -78.87312214
 | Pxx (kB)               :          -0.1782
 | Pyy (kB)               :          -0.2843
 | Pzz (kB)               :          -0.0524
 | Pxy (kB)               :        -764.1397
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          11.2061
 | VOLUME (Ang^3)         :          44.5300
 
  AFFINE PURE DEFORMATION      011/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.199089588277      1.622323826200     -2.524914706108
 |       2.199089588277      1.622323826200      2.524914706108
 |       1.799724181729     -2.682342608440      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0167
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0083  0.0000
 |           0.0083  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.212608953495      1.640649572769     -2.524914706108
 |       2.212608953495      1.640649572769      2.524914706108
 |       1.777371326659     -2.667344906926      0.000000000000
 
  AFFINE DEFORMATION      011/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -78.50809950
 | ENERGY WITHOUT ENTROPY :     -78.50809950
 | ENERGY(SIMGA->0)       :     -78.50809950
 | Pxx (kB)               :          -0.0787
 | Pyy (kB)               :          -0.2265
 | Pzz (kB)               :          -0.0830
 | Pxy (kB)               :        -810.1237
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          11.1000
 | VOLUME (Ang^3)         :          44.6000
 
  AFFINE PURE DEFORMATION      012/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.216139420725      1.639423753169     -2.526781877441
 |       2.216139420725      1.639423753169      2.526781877441
 |       1.780207323148     -2.665351986730      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0164
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0082  0.0000
 |           0.0082  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.229577320341      1.657588830388     -2.526781877441
 |       2.229577320341      1.657588830388      2.526781877441
 |       1.758360175716     -2.650760123426      0.000000000000
 
  AFFINE DEFORMATION      012/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -78.12860561
 | ENERGY WITHOUT ENTROPY :     -78.12860505
 | ENERGY(SIMGA->0)       :     -78.12860533
 | Pxx (kB)               :           0.0126
 | Pyy (kB)               :          -0.0691
 | Pzz (kB)               :          -0.1314
 | Pxy (kB)               :        -849.9376
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.8963
 | VOLUME (Ang^3)         :          44.6700
 
  AFFINE PURE DEFORMATION      013/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.233388823754      1.656438290308     -2.528528890414
 |       2.233388823754      1.656438290308      2.528528890414
 |       1.761366124759     -2.648920218554      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0161
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0081  0.0000
 |           0.0081  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.246747197063      1.674449490500     -2.528528890414
 |       2.246747197063      1.674449490500      2.528528890414
 |       1.740003864932     -2.634715653032      0.000000000000
 
  AFFINE DEFORMATION      013/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -77.73816648
 | ENERGY WITHOUT ENTROPY :     -77.73814179
 | ENERGY(SIMGA->0)       :     -77.73815414
 | Pxx (kB)               :          -0.2170
 | Pyy (kB)               :           0.0872
 | Pzz (kB)               :          -0.1768
 | Pxy (kB)               :        -884.2109
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.7943
 | VOLUME (Ang^3)         :          44.7600
 
  AFFINE PURE DEFORMATION      014/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.250952113462      1.673591791428     -2.530002645056
 |       2.250952113462      1.673591791428      2.530002645056
 |       1.743260382085     -2.633366079227      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0159
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0079  0.0000
 |           0.0079  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.264234587997      1.691456490741     -2.530002645056
 |       2.264234587997      1.691456490741      2.530002645056
 |       1.722360651297     -2.619530679369      0.000000000000
 
  AFFINE DEFORMATION      014/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -77.34238973
 | ENERGY WITHOUT ENTROPY :     -77.34238973
 | ENERGY(SIMGA->0)       :     -77.34238973
 | Pxx (kB)               :          -0.1361
 | Pyy (kB)               :           0.0757
 | Pzz (kB)               :           0.0144
 | Pxy (kB)               :        -902.6531
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.6510
 | VOLUME (Ang^3)         :          44.8200
 
  AFFINE PURE DEFORMATION      015/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.269267406271      1.689849847555     -2.530815731284
 |       2.269267406271      1.689849847555      2.530815731284
 |       1.726189021470     -2.617042497651      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0156
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0078  0.0000
 |           0.0078  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.282469358205      1.707578499166     -2.530815731284
 |       2.282469358205      1.707578499166      2.530815731284
 |       1.705743376957     -2.603556645921      0.000000000000
 
  AFFINE DEFORMATION      015/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -76.94170840
 | ENERGY WITHOUT ENTROPY :     -76.94169901
 | ENERGY(SIMGA->0)       :     -76.94170370
 | Pxx (kB)               :          -0.0810
 | Pyy (kB)               :           0.0125
 | Pzz (kB)               :          -0.1758
 | Pxy (kB)               :        -924.0787
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.5409
 | VOLUME (Ang^3)         :          44.9400
 
  AFFINE PURE DEFORMATION      016/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.287425235790      1.707649432752     -2.531863922507
 |       2.287425235790      1.707649432752      2.531863922507
 |       1.709447021581     -2.603664798846      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0154
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0077  0.0000
 |           0.0077  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.300561000657      1.725245011489     -2.531863922507
 |       2.300561000657      1.725245011489      2.531863922507
 |       1.689418830821     -2.590515206372      0.000000000000
 
  AFFINE DEFORMATION      016/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -76.53908655
 | ENERGY WITHOUT ENTROPY :     -76.53908400
 | ENERGY(SIMGA->0)       :     -76.53908527
 | Pxx (kB)               :          -0.0709
 | Pyy (kB)               :           0.0053
 | Pzz (kB)               :          -0.0752
 | Pxy (kB)               :        -936.2825
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.4346
 | VOLUME (Ang^3)         :          45.0800
 
  AFFINE PURE DEFORMATION      017/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.305983378670      1.726387034758     -2.532261492933
 |       2.305983378670      1.726387034758      2.532261492933
 |       1.693400758499     -2.592229993909      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0152
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0076  0.0000
 |           0.0076  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.319062068327      1.743856605809     -2.532261492933
 |       2.319062068327      1.743856605809      2.532261492933
 |       1.673762652485     -2.579401200284      0.000000000000
 
  AFFINE DEFORMATION      017/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -76.14033616
 | ENERGY WITHOUT ENTROPY :     -76.14031563
 | ENERGY(SIMGA->0)       :     -76.14032589
 | Pxx (kB)               :           0.0249
 | Pyy (kB)               :          -0.1313
 | Pzz (kB)               :           0.0789
 | Pxy (kB)               :        -913.0261
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :          10.3064
 | VOLUME (Ang^3)         :          45.4200
 
  AFFINE PURE DEFORMATION      018/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.327517795907      1.752056474383     -2.530309539590
 |       2.327517795907      1.752056474383      2.530309539590
 |       1.679865499501     -2.591529921632      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0149
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0075  0.0000
 |           0.0075  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.340592844223      1.769426010173     -2.530309539590
 |       2.340592844223      1.769426010173      2.530309539590
 |       1.660525723966     -2.578993611934      0.000000000000
 
  AFFINE DEFORMATION      018/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.34006916
 | ENERGY WITHOUT ENTROPY :     -80.34004659
 | ENERGY(SIMGA->0)       :     -80.34005788
 | Pxx (kB)               :           0.0618
 | Pyy (kB)               :           0.0003
 | Pzz (kB)               :          -0.0993
 | Pxy (kB)               :          15.2332
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :           6.2875
 | VOLUME (Ang^3)         :          59.7700
 
  AFFINE PURE DEFORMATION      019/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.392822951812      2.355956286035     -2.446257795804
 |       2.392822951812      2.355956286035      2.446257795804
 |       1.697580198191     -3.433879787426      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0147
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0074  0.0000
 |           0.0074  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.410146159798      2.373550572445     -2.446257795804
 |       2.410146159798      2.373550572445      2.446257795804
 |       1.672331082107     -3.421397580086      0.000000000000
 
  AFFINE DEFORMATION      019/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.87205661
 | ENERGY WITHOUT ENTROPY :     -80.87202980
 | ENERGY(SIMGA->0)       :     -80.87204320
 | Pxx (kB)               :          -0.1373
 | Pyy (kB)               :           0.0693
 | Pzz (kB)               :           0.1708
 | Pxy (kB)               :          -0.2383
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :           5.1045
 | VOLUME (Ang^3)         :          67.4100
 
  AFFINE PURE DEFORMATION      020/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.402011633346      2.685022298860     -2.447274620280
 |       2.402011633346      2.685022298860      2.447274620280
 |       1.666686768226     -3.870374156946      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0145
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0072  0.0000
 |           0.0072  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.421468316671      2.702428180261     -2.447274620280
 |       2.421468316671      2.702428180261      2.447274620280
 |       1.638640578683     -3.858296716597      0.000000000000
 
  AFFINE DEFORMATION      020/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.89301229
 | ENERGY WITHOUT ENTROPY :     -80.89301229
 | ENERGY(SIMGA->0)       :     -80.89301229
 | Pxx (kB)               :           0.1077
 | Pyy (kB)               :           0.1838
 | Pzz (kB)               :           0.1466
 | Pxy (kB)               :          -1.9871
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :           4.8574
 | VOLUME (Ang^3)         :          69.1500
 
  AFFINE PURE DEFORMATION      021/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.427199351491      2.765883450555     -2.447413872729
 |       2.427199351491      2.765883450555      2.447413872729
 |       1.642518847975     -3.948892745315      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0143
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0071  0.0000
 |           0.0071  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.446955661852      2.783220588780     -2.447413872729
 |       2.446955661852      2.783220588780      2.447413872729
 |       1.614312471223     -3.937160467829      0.000000000000
 
  AFFINE DEFORMATION      021/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.89328370
 | ENERGY WITHOUT ENTROPY :     -80.89328370
 | ENERGY(SIMGA->0)       :     -80.89328370
 | Pxx (kB)               :          -0.0513
 | Pyy (kB)               :          -0.0808
 | Pzz (kB)               :          -0.0505
 | Pxy (kB)               :          -2.3552
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :           4.8578
 | VOLUME (Ang^3)         :          69.3100
 
  AFFINE PURE DEFORMATION      022/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.457335061993      2.777865777431     -2.447447180630
 |       2.457335061993      2.777865777431      2.447447180630
 |       1.621159998276     -3.929585519713      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0141
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0070  0.0000
 |           0.0070  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.476897497045      2.795170953924     -2.447447180630
 |       2.476897497045      2.795170953924      2.447447180630
 |       1.593486860813     -3.918168900007      0.000000000000
 
  AFFINE DEFORMATION      022/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.89168219
 | ENERGY WITHOUT ENTROPY :     -80.89168215
 | ENERGY(SIMGA->0)       :     -80.89168217
 | Pxx (kB)               :           0.0155
 | Pyy (kB)               :           0.0203
 | Pzz (kB)               :           0.0583
 | Pxy (kB)               :          -2.5601
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :           4.8680
 | VOLUME (Ang^3)         :          69.3900
 
  AFFINE PURE DEFORMATION      023/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.487201720436      2.786986519877     -2.447460879382
 |       2.487201720436      2.786986519877      2.447460879382
 |       1.600115978330     -3.906696258271      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0139
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0069  0.0000
 |           0.0069  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.506555793491      2.804258754047     -2.447460879382
 |       2.506555793491      2.804258754047      2.447460879382
 |       1.572986143203     -3.895584341755      0.000000000000
 
  AFFINE DEFORMATION      023/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.89017614
 | ENERGY WITHOUT ENTROPY :     -80.89017294
 | ENERGY(SIMGA->0)       :     -80.89017454
 | Pxx (kB)               :          -0.0661
 | Pyy (kB)               :           0.0026
 | Pzz (kB)               :           0.0165
 | Pxy (kB)               :          -2.6216
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :           4.8750
 | VOLUME (Ang^3)         :          69.4900
 
  AFFINE PURE DEFORMATION      024/024
  ----------------------------------------------------------------------------- 
 | Before affine pure deformation, the three lattice vectors:
 | 
 |       2.516468963115      2.797275555130     -2.447491050848
 |       2.516468963115      2.797275555130      2.447491050848
 |       1.579207141154     -3.885883510718      0.000000000000
 | 
 | -----------------------------------------
 | Tensile and shearing strain:  0.0000  0.0137
 | -----------------------------------------
 | Strain matrix is as follows:
 |           1.0000  0.0068  0.0000
 |           0.0068  1.0000  0.0000
 |           0.0000  0.0000  1.0000
 | -----------------------------------------
 | 
 | After affine pure deformation, the three lattice vectors:
 | 
 |       2.535628384725      2.814511643918     -2.447491050848
 |       2.535628384725      2.814511643918      2.447491050848
 |       1.552591500670     -3.875067023450      0.000000000000
 
  AFFINE DEFORMATION      024/024
  ----------------------------------------------------------------------------- 
 | FREE ENERGY TOTEN      :     -80.88869644
 | ENERGY WITHOUT ENTROPY :     -80.88867509
 | ENERGY(SIMGA->0)       :     -80.88868576
 | Pxx (kB)               :           0.0755
 | Pyy (kB)               :          -0.0146
 | Pzz (kB)               :           0.0788
 | Pxy (kB)               :          -2.6031
 | Pyz (kB)               :           0.0000
 | Pzx (kB)               :           0.0000
 | PSTRESS (kB)           :             0.00
 | E-FERMI (eV)           :           4.8866
 | VOLUME (Ang^3)         :          69.5500
