#==========================================# # Harrison's Tight-Binding # #==========================================# # Control parameters CrystalName : Si CIFFile : Si.cif UseConventionalCell : 0 KPOINTSFile : FCC-Harrison-PrimitiveCell.Reciprocal.KPOINTS BandFile : TBBand.csv DBFile : TB.db Rmax : 3.0 nRange : 1 UseZincBlendAnalyticalForm: 0 Diagonalization : D:\Programs\Perl\Quantum\Band\TightBinding\DiagonalizeCH.exe DiagonalizationEPS : 1e-16 PrintLevel : 0 SortEigenValues : 1 # Crystal structure Crystal structure read from [Si.cif] Convert to Primitive Cell. SpaceGroup: F d -3 m S Conversion matrix for real space vector: (a'i) = (Tij)(aj) | 0.5000 0.5000 0.0000| | 0.0000 0.5000 0.5000| | 0.5000 0.0000 0.5000| ***ConvL:5.4064, 5.4064, 5.4064, 90., 90., 90. CrystalName: cell: 3.822902 3.822902 3.822902 60.000000 60.000000 60.000000 Vectors: ( 2.703200 2.703200 0.000000) ( 0.000000 2.703200 2.703200) ( 2.703200 0.000000 2.703200) nAtomType: 1 #1: Si : Si [14.00000] () (28.0855) nTotalExpandedAtomSite: 2 Si1 (Si)[#1]: (0, 0, 0) [1.] Si2 (Si)[#1]: (0.25, 0.25, 0.25) [1.] # Electronic parameters 0: Si kF=1.81 rc=0.56 ri=0.38 n l m [orbname]: E0 [eV] 2 0 0 [2s]: -13.55 2 1 -1 [2py]: -6.52 2 1 0 [2pz]: -6.52 2 1 1 [2px]: -6.52 # Hij information nOrbitals: 8 0: iSite=0 Si 2s 1: iSite=0 Si 2py 2: iSite=0 Si 2pz 3: iSite=0 Si 2px 4: iSite=1 Si 2s 5: iSite=1 Si 2py 6: iSite=1 Si 2pz 7: iSite=1 Si 2px # k points nK(target)=41 nK(adjusted)=42 k[0]: ( 0.5000, 0.5000, 0.5000, )-( 0.4375, 0.4375, 0.4375, ) k[1]: ( 0.4375, 0.4375, 0.4375, )-( 0.3750, 0.3750, 0.3750, ) k[2]: ( 0.3750, 0.3750, 0.3750, )-( 0.3125, 0.3125, 0.3125, ) k[3]: ( 0.3125, 0.3125, 0.3125, )-( 0.2500, 0.2500, 0.2500, ) k[4]: ( 0.2500, 0.2500, 0.2500, )-( 0.1875, 0.1875, 0.1875, ) k[5]: ( 0.1875, 0.1875, 0.1875, )-( 0.1250, 0.1250, 0.1250, ) k[6]: ( 0.1250, 0.1250, 0.1250, )-( 0.0625, 0.0625, 0.0625, ) k[7]: ( 0.0625, 0.0625, 0.0625, )-( 0.0000, 0.0000, 0.0000, ) k[8]: ( 0.0000, 0.0000, 0.0000, )-( 0.0000, 0.0625, 0.0625, ) k[9]: ( 0.0000, 0.0625, 0.0625, )-( 0.0000, 0.1250, 0.1250, ) k[10]: ( 0.0000, 0.1250, 0.1250, )-( 0.0000, 0.1875, 0.1875, ) k[11]: ( 0.0000, 0.1875, 0.1875, )-( 0.0000, 0.2500, 0.2500, ) k[12]: ( 0.0000, 0.2500, 0.2500, )-( 0.0000, 0.3125, 0.3125, ) k[13]: ( 0.0000, 0.3125, 0.3125, )-( 0.0000, 0.3750, 0.3750, ) k[14]: ( 0.0000, 0.3750, 0.3750, )-( 0.0000, 0.4375, 0.4375, ) k[15]: ( 0.0000, 0.4375, 0.4375, )-( 0.0000, 0.5000, 0.5000, ) k[16]: ( 0.0000, 0.5000, 0.5000, )-( 0.0667, 0.5000, 0.5000, ) k[17]: ( 0.0667, 0.5000, 0.5000, )-( 0.1333, 0.5000, 0.5000, ) k[18]: ( 0.1333, 0.5000, 0.5000, )-( 0.2000, 0.5000, 0.5000, ) k[19]: ( 0.2000, 0.5000, 0.5000, )-( 0.2667, 0.5000, 0.5000, ) k[20]: ( 0.2667, 0.5000, 0.5000, )-( 0.3333, 0.5000, 0.5000, ) k[21]: ( 0.3333, 0.5000, 0.5000, )-( 0.4000, 0.5000, 0.5000, ) k[22]: ( 0.4000, 0.5000, 0.5000, )-( 0.4667, 0.5000, 0.5000, ) k[23]: ( 0.4667, 0.5000, 0.5000, )-( 0.5333, 0.5000, 0.5000, ) k[24]: ( 0.5333, 0.5000, 0.5000, )-( 0.6000, 0.5000, 0.5000, ) k[25]: ( 0.6000, 0.5000, 0.5000, )-( 0.6667, 0.5000, 0.5000, ) k[26]: ( 0.6667, 0.5000, 0.5000, )-( 0.7333, 0.5000, 0.5000, ) k[27]: ( 0.7333, 0.5000, 0.5000, )-( 0.8000, 0.5000, 0.5000, ) k[28]: ( 0.8000, 0.5000, 0.5000, )-( 0.8667, 0.5000, 0.5000, ) k[29]: ( 0.8667, 0.5000, 0.5000, )-( 0.9333, 0.5000, 0.5000, ) k[30]: ( 0.9333, 0.5000, 0.5000, )-( 1.0000, 0.5000, 0.5000, ) k[31]: ( 1.0000, 0.5000, 0.5000, )-( 0.9000, 0.4500, 0.4500, ) k[32]: ( 0.9000, 0.4500, 0.4500, )-( 0.8000, 0.4000, 0.4000, ) k[33]: ( 0.8000, 0.4000, 0.4000, )-( 0.7000, 0.3500, 0.3500, ) k[34]: ( 0.7000, 0.3500, 0.3500, )-( 0.6000, 0.3000, 0.3000, ) k[35]: ( 0.6000, 0.3000, 0.3000, )-( 0.5000, 0.2500, 0.2500, ) k[36]: ( 0.5000, 0.2500, 0.2500, )-( 0.4000, 0.2000, 0.2000, ) k[37]: ( 0.4000, 0.2000, 0.2000, )-( 0.3000, 0.1500, 0.1500, ) k[38]: ( 0.3000, 0.1500, 0.1500, )-( 0.2000, 0.1000, 0.1000, ) k[39]: ( 0.2000, 0.1000, 0.1000, )-( 0.1000, 0.0500, 0.0500, ) k[40]: ( 0.1000, 0.0500, 0.0500, )-( 0.0000, 0.0000, 0.0000, ) #============================================ # Start diagonalization #============================================ #================================================ # k = (0.5, 0.5, 0.5): - #================================================ HijR(0.5,0.5,0.5)= [ -13.55 0 0 0 -2.753 -2.089 -2.089 -2.089] [ 0 -6.52 0 0 2.089 1.062 -2.655 -2.655] [ 0 0 -6.52 0 2.089 -2.655 1.062 -2.655] [ 0 0 0 -6.52 2.089 -2.655 -2.655 1.062] [ -2.753 2.089 2.089 2.089 -13.55 0 0 0] [ -2.089 1.062 -2.655 -2.655 0 -6.52 0 0] [ -2.089 -2.655 1.062 -2.655 0 0 -6.52 0] [ -2.089 -2.655 -2.655 1.062 0 0 0 -6.52] HijI(0.5,0.5,0.5)= [ 0 0 0 0 2.753 2.089 2.089 2.089] [ 0 0 0 0 -2.089 -1.062 2.655 2.655] [ 0 0 0 0 -2.089 2.655 -1.062 2.655] [ 0 0 0 0 -2.089 2.655 2.655 -1.062] [ -2.753 2.089 2.089 2.089 0 0 0 0] [ -2.089 1.062 -2.655 -2.655 0 0 0 0] [ -2.089 -2.655 1.062 -2.655 0 0 0 0] [ -2.089 -2.655 -2.655 1.062 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.8693: ( 0.4816, -0.4816) ( -0.0775, 0.0775) ( -0.0775, 0.0775) ( -0.0775, 0.0775) ( 0.6811, 0.0000) ( 0.1096, 0.0000) ( 0.1096, 0.0000) ( 0.1096, 0.0000) -16.4057: ( -0.3021, 0.3021) ( -0.2300, 0.2300) ( -0.2300, 0.2300) ( -0.2300, 0.2300) ( 0.4272, 0.0000) ( -0.3253, 0.0000) ( -0.3253, 0.0000) ( -0.3253, 0.0000) -11.7757: ( 0.0000, 0.0000) ( 0.1454, -0.1454) ( 0.2577, -0.2577) ( -0.4031, 0.4031) ( 0.0000, 0.0000) ( -0.2056, 0.0000) ( -0.3644, 0.0000) ( 0.5700, 0.0000) -11.7757: ( 0.0000, 0.0000) ( 0.3815, -0.3815) ( -0.3167, 0.3167) ( -0.0648, 0.0648) ( 0.0000, 0.0000) ( -0.5395, 0.0000) ( 0.4478, 0.0000) ( 0.0916, 0.0000) -5.7777: ( -0.3984, 0.3984) ( 0.1744, -0.1744) ( 0.1744, -0.1744) ( 0.1744, -0.1744) ( 0.5635, 0.0000) ( 0.2466, 0.0000) ( 0.2466, 0.0000) ( 0.2466, 0.0000) -1.2643: ( 0.0000, 0.0000) ( -0.2219, 0.2219) ( 0.4077, -0.4077) ( -0.1858, 0.1858) ( 0.0000, 0.0000) ( -0.3138, 0.0000) ( 0.5766, 0.0000) ( -0.2628, 0.0000) -1.2643: ( 0.0000, 0.0000) ( -0.3427, 0.3427) ( -0.0209, 0.0209) ( 0.3635, -0.3635) ( 0.0000, 0.0000) ( -0.4846, 0.0000) ( -0.0295, 0.0000) ( 0.5141, 0.0000) 0.9127: ( -0.1343, 0.1343) ( -0.2781, 0.2781) ( -0.2781, 0.2781) ( -0.2781, 0.2781) ( -0.1899, 0.0000) ( 0.3933, 0.0000) ( 0.3933, 0.0000) ( 0.3933, 0.0000) Molecular orbitals: E( 0)=-18.8693: +0.68[2sSi0]-0.11[2pySi0]-0.11[2pzSi0]-0.11[2pxSi0]+0.68[2sSi1]+0.11[2pySi1]+0.11[2pzSi1]+0.11[2pxSi1] E( 1)=-16.4057: -0.43[2sSi0]-0.33[2pySi0]-0.33[2pzSi0]-0.33[2pxSi0]+0.43[2sSi1]-0.33[2pySi1]-0.33[2pzSi1]-0.33[2pxSi1] E( 2)=-11.7757: +0.21[2pySi0]+0.36[2pzSi0]-0.57[2pxSi0]-0.21[2pySi1]-0.36[2pzSi1]+0.57[2pxSi1] E( 3)=-11.7757: +0.54[2pySi0]-0.45[2pzSi0]-0.09[2pxSi0]-0.54[2pySi1]+0.45[2pzSi1]+0.09[2pxSi1] E( 4)= -5.7777: -0.56[2sSi0]+0.25[2pySi0]+0.25[2pzSi0]+0.25[2pxSi0]+0.56[2sSi1]+0.25[2pySi1]+0.25[2pzSi1]+0.25[2pxSi1] E( 5)= -1.2643: -0.31[2pySi0]+0.58[2pzSi0]-0.26[2pxSi0]-0.31[2pySi1]+0.58[2pzSi1]-0.26[2pxSi1] E( 6)= -1.2643: -0.48[2pySi0]-0.03[2pzSi0]+0.51[2pxSi0]-0.48[2pySi1]-0.03[2pzSi1]+0.51[2pxSi1] E( 7)= 0.9127: -0.19[2sSi0]-0.39[2pySi0]-0.39[2pzSi0]-0.39[2pxSi0]-0.19[2sSi1]+0.39[2pySi1]+0.39[2pzSi1]+0.39[2pxSi1] #================================================ # k = (0.4375, 0.4375, 0.4375): - #================================================ HijR(0.4375,0.4375,0.4375)= [ -13.55 0 0 0 -3.597 -1.838 -1.838 -1.838] [ 0 -6.52 0 0 1.838 1.387 -2.336 -2.336] [ 0 0 -6.52 0 1.838 -2.336 1.387 -2.336] [ 0 0 0 -6.52 1.838 -2.336 -2.336 1.387] [ -3.597 1.838 1.838 1.838 -13.55 0 0 0] [ -1.838 1.387 -2.336 -2.336 0 -6.52 0 0] [ -1.838 -2.336 1.387 -2.336 0 0 -6.52 0] [ -1.838 -2.336 -2.336 1.387 0 0 0 -6.52] HijI(0.4375,0.4375,0.4375)= [ 0 0 0 0 1.988 2.24 2.24 2.24] [ 0 0 0 0 -2.24 -0.7668 2.846 2.846] [ 0 0 0 0 -2.24 2.846 -0.7668 2.846] [ 0 0 0 0 -2.24 2.846 2.846 -0.7668] [ -1.988 2.24 2.24 2.24 0 0 0 0] [ -2.24 0.7668 -2.846 -2.846 0 0 0 0] [ -2.24 -2.846 0.7668 -2.846 0 0 0 0] [ -2.24 -2.846 -2.846 0.7668 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -19.0876: ( 0.6252, -0.2583) ( -0.0439, 0.1104) ( -0.0439, 0.1104) ( -0.0439, 0.1104) ( 0.6765, 0.0000) ( 0.0827, 0.0853) ( 0.0827, 0.0853) ( 0.0827, 0.0853) -16.0856: ( -0.4311, 0.0305) ( -0.2640, 0.1862) ( -0.2640, 0.1862) ( -0.2640, 0.1862) ( 0.4322, 0.0000) ( -0.2765, -0.1671) ( -0.2765, -0.1671) ( -0.2765, -0.1671) -11.7079: ( 0.0000, 0.0000) ( -0.3615, 0.3508) ( 0.3229, -0.3742) ( 0.0386, 0.0234) ( 0.0000, 0.0000) ( 0.5037, 0.0000) ( -0.4923, 0.0437) ( -0.0114, -0.0437) -11.7079: ( 0.0000, 0.0000) ( -0.2596, 0.1106) ( -0.2345, 0.1846) ( 0.4941, -0.2952) ( 0.0000, 0.0000) ( 0.2633, 0.1015) ( 0.2969, 0.0308) ( -0.5602, -0.1323) -5.7555: ( -0.4505, 0.3413) ( 0.1833, -0.1631) ( 0.1833, -0.1631) ( 0.1833, -0.1631) ( 0.5652, 0.0000) ( 0.2446, 0.0194) ( 0.2446, 0.0194) ( 0.2446, 0.0194) -1.3321: ( 0.0000, 0.0000) ( -0.3904, -0.1412) ( -0.1450, 0.1412) ( 0.5354, 0.0000) ( 0.0000, 0.0000) ( -0.1818, -0.3732) ( -0.2025, 0.0004) ( 0.3842, 0.3729) -1.3321: ( 0.0000, 0.0000) ( -0.2222, -0.3341) ( 0.4375, 0.3176) ( -0.2154, 0.0165) ( 0.0000, 0.0000) ( 0.0733, -0.3945) ( 0.0928, 0.5327) ( -0.1660, -0.1382) 0.7887: ( -0.1023, 0.1602) ( -0.2272, 0.3209) ( -0.2272, 0.3209) ( -0.2272, 0.3209) ( -0.1899, -0.0091) ( 0.3932, 0.0000) ( 0.3932, 0.0000) ( 0.3932, 0.0000) Molecular orbitals: E( 0)=-19.0876: +0.68[2sSi0]-0.12[2pySi0]-0.12[2pzSi0]-0.12[2pxSi0]+0.68[2sSi1]+0.12[2pySi1]+0.12[2pzSi1]+0.12[2pxSi1] E( 1)=-16.0856: -0.43[2sSi0]-0.32[2pySi0]-0.32[2pzSi0]-0.32[2pxSi0]+0.43[2sSi1]-0.32[2pySi1]-0.32[2pzSi1]-0.32[2pxSi1] E( 2)=-11.7079: -0.50[2pySi0]+0.49[2pzSi0]+0.05[2pxSi0]+0.50[2pySi1]-0.49[2pzSi1]-0.05[2pxSi1] E( 3)=-11.7079: -0.28[2pySi0]-0.30[2pzSi0]+0.58[2pxSi0]+0.28[2pySi1]+0.30[2pzSi1]-0.58[2pxSi1] E( 4)= -5.7555: -0.57[2sSi0]+0.25[2pySi0]+0.25[2pzSi0]+0.25[2pxSi0]+0.57[2sSi1]+0.25[2pySi1]+0.25[2pzSi1]+0.25[2pxSi1] E( 5)= -1.3321: -0.42[2pySi0]-0.20[2pzSi0]+0.54[2pxSi0]-0.42[2pySi1]-0.20[2pzSi1]+0.54[2pxSi1] E( 6)= -1.3321: -0.40[2pySi0]+0.54[2pzSi0]-0.22[2pxSi0]+0.40[2pySi1]+0.54[2pzSi1]-0.22[2pxSi1] E( 7)= 0.7887: -0.19[2sSi0]-0.39[2pySi0]-0.39[2pzSi0]-0.39[2pxSi0]-0.19[2sSi1]+0.39[2pySi1]+0.39[2pzSi1]+0.39[2pxSi1] #================================================ # k = (0.375, 0.375, 0.375): - #================================================ HijR(0.375,0.375,0.375)= [ -13.55 0 0 0 -4.476 -1.516 -1.516 -1.516] [ 0 -6.52 0 0 1.516 1.726 -1.927 -1.927] [ 0 0 -6.52 0 1.516 -1.927 1.726 -1.927] [ 0 0 0 -6.52 1.516 -1.927 -1.927 1.726] [ -4.476 1.516 1.516 1.516 -13.55 0 0 0] [ -1.516 1.726 -1.927 -1.927 0 -6.52 0 0] [ -1.516 -1.927 1.726 -1.927 0 0 -6.52 0] [ -1.516 -1.927 -1.927 1.726 0 0 0 -6.52] HijI(0.375,0.375,0.375)= [ 0 0 0 0 1.335 2.269 2.269 2.269] [ 0 0 0 0 -2.269 -0.515 2.884 2.884] [ 0 0 0 0 -2.269 2.884 -0.515 2.884] [ 0 0 0 0 -2.269 2.884 2.884 -0.515] [ -1.335 2.269 2.269 2.269 0 0 0 0] [ -2.269 0.515 -2.884 -2.884 0 0 0 0] [ -2.269 -2.884 0.515 -2.884 0 0 0 0] [ -2.269 -2.884 -2.884 0.515 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -19.5473: ( 0.6652, -0.1201) ( -0.0266, 0.1168) ( -0.0266, 0.1168) ( -0.0266, 0.1168) ( 0.6760, 0.0000) ( 0.0469, 0.1103) ( 0.0469, 0.1103) ( 0.0469, 0.1103) -15.3224: ( -0.4133, -0.1036) ( -0.2705, 0.1816) ( -0.2705, 0.1816) ( -0.2705, 0.1816) ( 0.4261, 0.0000) ( -0.2182, -0.2419) ( -0.2182, -0.2419) ( -0.2182, -0.2419) -11.5098: ( 0.0000, 0.0000) ( -0.1371, -0.0275) ( 0.5535, 0.0000) ( -0.4163, 0.0275) ( 0.0000, 0.0000) ( 0.0817, 0.1136) ( -0.4052, -0.3770) ( 0.3236, 0.2634) -11.5098: ( 0.0000, 0.0000) ( -0.5516, -0.0976) ( 0.1548, 0.0550) ( 0.3968, 0.0426) ( 0.0000, 0.0000) ( 0.3374, 0.4471) ( -0.0759, -0.1457) ( -0.2615, -0.3014) -5.6938: ( -0.4962, 0.2811) ( 0.1883, -0.1509) ( 0.1883, -0.1509) ( 0.1883, -0.1509) ( 0.5703, 0.0000) ( 0.2383, 0.0385) ( 0.2383, 0.0385) ( 0.2383, 0.0385) -1.5302: ( 0.0000, 0.0000) ( 0.3394, -0.3158) ( -0.0217, 0.4165) ( -0.3178, -0.1007) ( 0.0000, 0.0000) ( 0.4636, 0.0000) ( -0.2996, 0.2902) ( -0.1641, -0.2902) -1.5302: ( 0.0000, 0.0000) ( -0.2347, 0.2516) ( 0.3410, 0.2076) ( -0.1063, -0.4592) ( 0.0000, 0.0000) ( -0.3432, 0.0244) ( 0.1083, 0.3843) ( 0.2350, -0.4087) 0.4235: ( -0.0656, 0.1788) ( -0.1673, 0.3558) ( -0.1673, 0.3558) ( -0.1673, 0.3558) ( -0.1897, -0.0167) ( 0.3932, 0.0000) ( 0.3932, 0.0000) ( 0.3932, 0.0000) Molecular orbitals: E( 0)=-19.5473: +0.68[2sSi0]-0.12[2pySi0]-0.12[2pzSi0]-0.12[2pxSi0]+0.68[2sSi1]+0.12[2pySi1]+0.12[2pzSi1]+0.12[2pxSi1] E( 1)=-15.3224: -0.43[2sSi0]-0.33[2pySi0]-0.33[2pzSi0]-0.33[2pxSi0]+0.43[2sSi1]-0.33[2pySi1]-0.33[2pzSi1]-0.33[2pxSi1] E( 2)=-11.5098: -0.14[2pySi0]+0.55[2pzSi0]-0.42[2pxSi0]+0.14[2pySi1]-0.55[2pzSi1]+0.42[2pxSi1] E( 3)=-11.5098: -0.56[2pySi0]+0.16[2pzSi0]+0.40[2pxSi0]+0.56[2pySi1]-0.16[2pzSi1]-0.40[2pxSi1] E( 4)= -5.6938: -0.57[2sSi0]+0.24[2pySi0]+0.24[2pzSi0]+0.24[2pxSi0]+0.57[2sSi1]+0.24[2pySi1]+0.24[2pzSi1]+0.24[2pxSi1] E( 5)= -1.5302: +0.46[2pySi0]-0.42[2pzSi0]-0.33[2pxSi0]+0.46[2pySi1]-0.42[2pzSi1]-0.33[2pxSi1] E( 6)= -1.5302: -0.34[2pySi0]+0.40[2pzSi0]-0.47[2pxSi0]-0.34[2pySi1]+0.40[2pzSi1]+0.47[2pxSi1] E( 7)= 0.4235: -0.19[2sSi0]-0.39[2pySi0]-0.39[2pzSi0]-0.39[2pxSi0]-0.19[2sSi1]+0.39[2pySi1]+0.39[2pzSi1]+0.39[2pxSi1] #================================================ # k = (0.3125, 0.3125, 0.3125): - #================================================ HijR(0.3125,0.3125,0.3125)= [ -13.55 0 0 0 -5.341 -1.158 -1.158 -1.158] [ 0 -6.52 0 0 1.158 2.06 -1.471 -1.471] [ 0 0 -6.52 0 1.158 -1.471 2.06 -1.471] [ 0 0 0 -6.52 1.158 -1.471 -1.471 2.06] [ -5.341 1.158 1.158 1.158 -13.55 0 0 0] [ -1.158 2.06 -1.471 -1.471 0 -6.52 0 0] [ -1.158 -1.471 2.06 -1.471 0 0 -6.52 0] [ -1.158 -1.471 -1.471 2.06 0 0 0 -6.52] HijI(0.3125,0.3125,0.3125)= [ 0 0 0 0 0.8156 2.166 2.166 2.166] [ 0 0 0 0 -2.166 -0.3146 2.753 2.753] [ 0 0 0 0 -2.166 2.753 -0.3146 2.753] [ 0 0 0 0 -2.166 2.753 2.753 -0.3146] [ -0.8156 2.166 2.166 2.166 0 0 0 0] [ -2.166 0.3146 -2.753 -2.753 0 0 0 0] [ -2.166 -2.753 0.3146 -2.753 0 0 0 0] [ -2.166 -2.753 -2.753 0.3146 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -20.0383: ( 0.6798, -0.0546) ( -0.0165, 0.1065) ( -0.0165, 0.1065) ( -0.0165, 0.1065) ( 0.6820, 0.0000) ( 0.0250, 0.1049) ( 0.0250, 0.1049) ( 0.0250, 0.1049) -14.3337: ( -0.3813, -0.1343) ( -0.2666, 0.2028) ( -0.2666, 0.2028) ( -0.2666, 0.2028) ( 0.4043, 0.0000) ( -0.1841, -0.2798) ( -0.1841, -0.2798) ( -0.1841, -0.2798) -11.1976: ( 0.0000, 0.0000) ( 0.2082, -0.2077) ( 0.2273, -0.1706) ( -0.4355, 0.3783) ( 0.0000, 0.0000) ( -0.2934, 0.0203) ( -0.2835, -0.0203) ( 0.5768, 0.0000) -11.1976: ( 0.0000, 0.0000) ( -0.3477, 0.3549) ( 0.3682, -0.3421) ( -0.0205, -0.0128) ( 0.0000, 0.0000) ( 0.4952, -0.0399) ( -0.5023, 0.0168) ( 0.0071, 0.0231) -5.6072: ( -0.5358, 0.2200) ( 0.1881, -0.1394) ( 0.1881, -0.1394) ( 0.1881, -0.1394) ( 0.5792, 0.0000) ( 0.2270, 0.0575) ( 0.2270, 0.0575) ( 0.2270, 0.0575) -1.8424: ( 0.0000, 0.0000) ( -0.3216, -0.2284) ( -0.1860, 0.2284) ( 0.5076, 0.0000) ( 0.0000, 0.0000) ( -0.0931, -0.3833) ( -0.2902, 0.0504) ( 0.3832, 0.3329) -1.8424: ( 0.0000, 0.0000) ( 0.2672, 0.3261) ( -0.4748, -0.1455) ( 0.2075, -0.1805) ( 0.0000, 0.0000) ( -0.0121, 0.4214) ( -0.2630, -0.4212) ( 0.2751, -0.0002) -0.1608: ( -0.0256, 0.1878) ( -0.0961, 0.3814) ( -0.0961, 0.3814) ( -0.0961, 0.3814) ( -0.1884, -0.0210) ( 0.3933, 0.0000) ( 0.3933, 0.0000) ( 0.3933, 0.0000) Molecular orbitals: E( 0)=-20.0383: +0.68[2sSi0]-0.11[2pySi0]-0.11[2pzSi0]-0.11[2pxSi0]+0.68[2sSi1]+0.11[2pySi1]+0.11[2pzSi1]+0.11[2pxSi1] E( 1)=-14.3337: -0.40[2sSi0]-0.33[2pySi0]-0.33[2pzSi0]-0.33[2pxSi0]+0.40[2sSi1]-0.33[2pySi1]-0.33[2pzSi1]-0.33[2pxSi1] E( 2)=-11.1976: +0.29[2pySi0]+0.28[2pzSi0]-0.58[2pxSi0]-0.29[2pySi1]-0.28[2pzSi1]+0.58[2pxSi1] E( 3)=-11.1976: -0.50[2pySi0]+0.50[2pzSi0]-0.02[2pxSi0]+0.50[2pySi1]-0.50[2pzSi1]+0.02[2pxSi1] E( 4)= -5.6072: -0.58[2sSi0]+0.23[2pySi0]+0.23[2pzSi0]+0.23[2pxSi0]+0.58[2sSi1]+0.23[2pySi1]+0.23[2pzSi1]+0.23[2pxSi1] E( 5)= -1.8424: -0.39[2pySi0]-0.29[2pzSi0]+0.51[2pxSi0]-0.39[2pySi1]-0.29[2pzSi1]+0.51[2pxSi1] E( 6)= -1.8424: +0.42[2pySi0]-0.50[2pzSi0]+0.28[2pxSi0]-0.42[2pySi1]-0.50[2pzSi1]+0.28[2pxSi1] E( 7)= -0.1608: -0.19[2sSi0]-0.39[2pySi0]-0.39[2pzSi0]-0.39[2pxSi0]-0.19[2sSi1]+0.39[2pySi1]+0.39[2pzSi1]+0.39[2pxSi1] #================================================ # k = (0.25, 0.25, 0.25): - #================================================ HijR(0.25,0.25,0.25)= [ -13.55 0 0 0 -6.14 -0.7994 -0.7994 -0.7994] [ 0 -6.52 0 0 0.7994 2.368 -1.016 -1.016] [ 0 0 -6.52 0 0.7994 -1.016 2.368 -1.016] [ 0 0 0 -6.52 0.7994 -1.016 -1.016 2.368] [ -6.14 0.7994 0.7994 0.7994 -13.55 0 0 0] [ -0.7994 2.368 -1.016 -1.016 0 -6.52 0 0] [ -0.7994 -1.016 2.368 -1.016 0 0 -6.52 0] [ -0.7994 -1.016 -1.016 2.368 0 0 0 -6.52] HijI(0.25,0.25,0.25)= [ 0 0 0 0 0.4364 1.93 1.93 1.93] [ 0 0 0 0 -1.93 -0.1683 2.452 2.452] [ 0 0 0 0 -1.93 2.452 -0.1683 2.452] [ 0 0 0 0 -1.93 2.452 2.452 -0.1683] [ -0.4364 1.93 1.93 1.93 0 0 0 0] [ -1.93 0.1683 -2.452 -2.452 0 0 0 0] [ -1.93 -2.452 0.1683 -2.452 0 0 0 0] [ -1.93 -2.452 -2.452 0.1683 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -20.4813: ( 0.6895, -0.0235) ( -0.0098, 0.0889) ( -0.0098, 0.0889) ( -0.0098, 0.0889) ( 0.6899, 0.0000) ( 0.0128, 0.0885) ( 0.0128, 0.0885) ( 0.0128, 0.0885) -13.2161: ( 0.2715, -0.2543) ( -0.0915, -0.3349) ( -0.0915, -0.3349) ( -0.0915, -0.3349) ( -0.1737, 0.3289) ( 0.3472, 0.0000) ( 0.3472, 0.0000) ( 0.3472, 0.0000) -10.8003: ( 0.0000, 0.0000) ( -0.4209, 0.3259) ( 0.0748, -0.0249) ( 0.3461, -0.3010) ( 0.0000, 0.0000) ( 0.5323, 0.0000) ( -0.0744, -0.0261) ( -0.4580, 0.0261) -10.8003: ( 0.0000, 0.0000) ( -0.2187, 0.0459) ( 0.5437, -0.1776) ( -0.3249, 0.1317) ( 0.0000, 0.0000) ( 0.2010, 0.0976) ( -0.5386, -0.1924) ( 0.3376, 0.0948) -5.5194: ( -0.5711, 0.1597) ( 0.1803, -0.1302) ( 0.1803, -0.1302) ( 0.1803, -0.1302) ( 0.5930, 0.0000) ( 0.2087, 0.0768) ( 0.2087, 0.0768) ( 0.2087, 0.0768) -2.2397: ( 0.0000, 0.0000) ( 0.4416, 0.0000) ( -0.2919, 0.3141) ( -0.1497, -0.3141) ( 0.0000, 0.0000) ( 0.3492, 0.2704) ( -0.4231, 0.0696) ( 0.0740, -0.3400) -2.2397: ( 0.0000, 0.0000) ( 0.3550, -0.1108) ( -0.2080, -0.3259) ( -0.1470, 0.4366) ( 0.0000, 0.0000) ( 0.3485, 0.1298) ( 0.0351, -0.3850) ( -0.3836, 0.2552) -0.9232: ( 0.1833, -0.0192) ( 0.3941, 0.0000) ( 0.3941, 0.0000) ( 0.3941, 0.0000) ( -0.0149, 0.1837) ( -0.0091, -0.3940) ( -0.0091, -0.3940) ( -0.0091, -0.3940) Molecular orbitals: E( 0)=-20.4813: +0.69[2sSi0]-0.09[2pySi0]-0.09[2pzSi0]-0.09[2pxSi0]+0.69[2sSi1]+0.09[2pySi1]+0.09[2pzSi1]+0.09[2pxSi1] E( 1)=-13.2161: +0.37[2sSi0]-0.35[2pySi0]-0.35[2pzSi0]-0.35[2pxSi0]-0.37[2sSi1]+0.35[2pySi1]+0.35[2pzSi1]+0.35[2pxSi1] E( 2)=-10.8003: -0.53[2pySi0]+0.08[2pzSi0]+0.46[2pxSi0]+0.53[2pySi1]-0.08[2pzSi1]-0.46[2pxSi1] E( 3)=-10.8003: -0.22[2pySi0]+0.57[2pzSi0]-0.35[2pxSi0]+0.22[2pySi1]-0.57[2pzSi1]+0.35[2pxSi1] E( 4)= -5.5194: -0.59[2sSi0]+0.22[2pySi0]+0.22[2pzSi0]+0.22[2pxSi0]+0.59[2sSi1]+0.22[2pySi1]+0.22[2pzSi1]+0.22[2pxSi1] E( 5)= -2.2397: +0.44[2pySi0]-0.43[2pzSi0]-0.35[2pxSi0]+0.44[2pySi1]-0.43[2pzSi1]+0.35[2pxSi1] E( 6)= -2.2397: +0.37[2pySi0]-0.39[2pzSi0]-0.46[2pxSi0]+0.37[2pySi1]+0.39[2pzSi1]-0.46[2pxSi1] E( 7)= -0.9232: +0.18[2sSi0]+0.39[2pySi0]+0.39[2pzSi0]+0.39[2pxSi0]-0.18[2sSi1]-0.39[2pySi1]-0.39[2pzSi1]-0.39[2pxSi1] #================================================ # k = (0.1875, 0.1875, 0.1875): - #================================================ HijR(0.1875,0.1875,0.1875)= [ -13.55 0 0 0 -6.823 -0.4764 -0.4764 -0.4764] [ 0 -6.52 0 0 0.4764 2.632 -0.6054 -0.6054] [ 0 0 -6.52 0 0.4764 -0.6054 2.632 -0.6054] [ 0 0 0 -6.52 0.4764 -0.6054 -0.6054 2.632] [ -6.823 0.4764 0.4764 0.4764 -13.55 0 0 0] [ -0.4764 2.632 -0.6054 -0.6054 0 -6.52 0 0] [ -0.4764 -0.6054 2.632 -0.6054 0 0 -6.52 0] [ -0.4764 -0.6054 -0.6054 2.632 0 0 0 -6.52] HijI(0.1875,0.1875,0.1875)= [ 0 0 0 0 0.1905 1.571 1.571 1.571] [ 0 0 0 0 -1.571 -0.07346 1.996 1.996] [ 0 0 0 0 -1.571 1.996 -0.07346 1.996] [ 0 0 0 0 -1.571 1.996 1.996 -0.07346] [ -0.1905 1.571 1.571 1.571 0 0 0 0] [ -1.571 0.07346 -1.996 -1.996 0 0 0 0] [ -1.571 -1.996 0.07346 -1.996 0 0 0 0] [ -1.571 -1.996 -1.996 0.07346 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -20.8454: ( 0.6971, -0.0088) ( -0.0052, 0.0680) ( -0.0052, 0.0680) ( -0.0052, 0.0680) ( 0.6972, 0.0000) ( 0.0061, 0.0680) ( 0.0061, 0.0680) ( 0.0061, 0.0680) -12.0358: ( 0.2074, -0.2559) ( -0.1680, -0.3198) ( -0.1680, -0.3198) ( -0.1680, -0.3198) ( -0.1301, 0.3026) ( 0.3612, 0.0000) ( 0.3612, 0.0000) ( 0.3612, 0.0000) -10.3621: ( 0.0000, 0.0000) ( 0.2829, -0.1738) ( -0.4845, 0.3097) ( 0.2016, -0.1359) ( 0.0000, 0.0000) ( -0.3320, -0.0059) ( 0.5750, 0.0000) ( -0.2431, 0.0059) -10.3621: ( 0.0000, 0.0000) ( 0.3435, -0.3242) ( 0.0324, -0.0404) ( -0.3759, 0.3646) ( 0.0000, 0.0000) ( -0.4640, 0.0881) ( -0.0490, 0.0166) ( 0.5131, -0.1047) -5.4648: ( -0.6059, 0.1011) ( 0.1596, -0.1242) ( 0.1596, -0.1242) ( 0.1596, -0.1242) ( 0.6143, 0.0000) ( 0.1779, 0.0962) ( 0.1779, 0.0962) ( 0.1779, 0.0962) -2.6779: ( 0.0000, 0.0000) ( -0.3754, 0.0303) ( -0.0752, 0.2578) ( 0.4506, -0.2880) ( 0.0000, 0.0000) ( -0.3326, -0.1767) ( -0.2022, 0.1767) ( 0.5348, 0.0000) -2.6779: ( 0.0000, 0.0000) ( 0.4223, 0.1146) ( -0.5036, 0.0871) ( 0.0814, -0.2017) ( 0.0000, 0.0000) ( 0.2941, 0.3240) ( -0.4712, -0.1979) ( 0.1772, -0.1261) -1.7941: ( 0.0492, 0.1604) ( 0.1000, 0.3838) ( 0.1000, 0.3838) ( 0.1000, 0.3838) ( -0.1676, -0.0072) ( 0.3966, 0.0000) ( 0.3966, 0.0000) ( 0.3966, 0.0000) Molecular orbitals: E( 0)=-20.8454: +0.70[2sSi0]-0.07[2pySi0]-0.07[2pzSi0]-0.07[2pxSi0]+0.70[2sSi1]+0.07[2pySi1]+0.07[2pzSi1]+0.07[2pxSi1] E( 1)=-12.0358: +0.33[2sSi0]-0.36[2pySi0]-0.36[2pzSi0]-0.36[2pxSi0]-0.33[2sSi1]+0.36[2pySi1]+0.36[2pzSi1]+0.36[2pxSi1] E( 2)=-10.3621: +0.33[2pySi0]-0.58[2pzSi0]+0.24[2pxSi0]-0.33[2pySi1]+0.58[2pzSi1]-0.24[2pxSi1] E( 3)=-10.3621: +0.47[2pySi0]+0.05[2pzSi0]-0.52[2pxSi0]-0.47[2pySi1]-0.05[2pzSi1]+0.52[2pxSi1] E( 4)= -5.4648: -0.61[2sSi0]+0.20[2pySi0]+0.20[2pzSi0]+0.20[2pxSi0]+0.61[2sSi1]+0.20[2pySi1]+0.20[2pzSi1]+0.20[2pxSi1] E( 5)= -2.6779: -0.38[2pySi0]-0.27[2pzSi0]+0.53[2pxSi0]-0.38[2pySi1]-0.27[2pzSi1]+0.53[2pxSi1] E( 6)= -2.6779: +0.44[2pySi0]-0.51[2pzSi0]+0.22[2pxSi0]+0.44[2pySi1]-0.51[2pzSi1]+0.22[2pxSi1] E( 7)= -1.7941: +0.17[2sSi0]+0.40[2pySi0]+0.40[2pzSi0]+0.40[2pxSi0]-0.17[2sSi1]+0.40[2pySi1]+0.40[2pzSi1]+0.40[2pxSi1] #================================================ # k = (0.125, 0.125, 0.125): - #================================================ HijR(0.125,0.125,0.125)= [ -13.55 0 0 0 -7.346 -0.2205 -0.2205 -0.2205] [ 0 -6.52 0 0 0.2205 2.833 -0.2803 -0.2803] [ 0 0 -6.52 0 0.2205 -0.2803 2.833 -0.2803] [ 0 0 0 -6.52 0.2205 -0.2803 -0.2803 2.833] [ -7.346 0.2205 0.2205 0.2205 -13.55 0 0 0] [ -0.2205 2.833 -0.2803 -0.2803 0 -6.52 0 0] [ -0.2205 -0.2803 2.833 -0.2803 0 0 -6.52 0] [ -0.2205 -0.2803 -0.2803 2.833 0 0 0 -6.52] HijI(0.125,0.125,0.125)= [ 0 0 0 0 0.05781 1.109 1.109 1.109] [ 0 0 0 0 -1.109 -0.0223 1.409 1.409] [ 0 0 0 0 -1.109 1.409 -0.0223 1.409] [ 0 0 0 0 -1.109 1.409 1.409 -0.0223] [ -0.05781 1.109 1.109 1.109 0 0 0 0] [ -1.109 0.0223 -1.409 -1.409 0 0 0 0] [ -1.109 -1.409 0.0223 -1.409 0 0 0 0] [ -1.109 -1.409 -1.409 0.0223 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -21.1150: ( 0.7026, -0.0024) ( -0.0022, 0.0458) ( -0.0022, 0.0458) ( -0.0022, 0.0458) ( 0.7026, 0.0000) ( 0.0024, 0.0458) ( 0.0024, 0.0458) ( 0.0024, 0.0458) -10.8821: ( 0.1302, -0.2354) ( -0.2575, -0.2761) ( -0.2575, -0.2761) ( -0.2575, -0.2761) ( -0.0833, 0.2558) ( 0.3775, 0.0000) ( 0.3775, 0.0000) ( 0.3775, 0.0000) -9.9469: ( 0.0000, 0.0000) ( 0.0381, -0.0159) ( 0.4338, -0.2010) ( -0.4719, 0.2169) ( 0.0000, 0.0000) ( -0.0413, -0.0015) ( -0.4781, 0.0015) ( 0.5194, 0.0000) -9.9469: ( 0.0000, 0.0000) ( 0.5654, -0.1093) ( -0.3176, 0.0628) ( -0.2478, 0.0466) ( 0.0000, 0.0000) ( -0.5594, -0.1368) ( 0.3147, 0.0756) ( 0.2446, 0.0612) -5.4932: ( -0.6448, 0.0469) ( 0.1159, -0.1181) ( 0.1159, -0.1181) ( 0.1159, -0.1181) ( 0.6465, 0.0000) ( 0.1241, 0.1093) ( 0.1241, 0.1093) ( 0.1241, 0.1093) -3.0931: ( 0.0000, 0.0000) ( -0.4075, 0.1427) ( -0.1204, -0.1427) ( 0.5279, 0.0000) ( 0.0000, 0.0000) ( -0.4299, -0.0406) ( -0.0498, -0.1799) ( 0.4797, 0.2205) -3.0931: ( 0.0000, 0.0000) ( 0.3803, 0.0477) ( -0.4814, -0.2584) ( 0.1011, 0.2107) ( 0.0000, 0.0000) ( 0.3256, 0.2022) ( -0.3295, -0.4358) ( 0.0038, 0.2337) -2.6498: ( 0.0602, 0.1114) ( 0.2332, 0.3270) ( 0.2332, 0.3270) ( 0.2332, 0.3270) ( -0.1256, 0.0157) ( 0.4017, 0.0000) ( 0.4017, 0.0000) ( 0.4017, 0.0000) Molecular orbitals: E( 0)=-21.1150: +0.70[2sSi0]-0.05[2pySi0]-0.05[2pzSi0]-0.05[2pxSi0]+0.70[2sSi1]+0.05[2pySi1]+0.05[2pzSi1]+0.05[2pxSi1] E( 1)=-10.8821: +0.27[2sSi0]-0.38[2pySi0]-0.38[2pzSi0]-0.38[2pxSi0]-0.27[2sSi1]+0.38[2pySi1]+0.38[2pzSi1]+0.38[2pxSi1] E( 2)= -9.9469: +0.04[2pySi0]+0.48[2pzSi0]-0.52[2pxSi0]-0.04[2pySi1]-0.48[2pzSi1]+0.52[2pxSi1] E( 3)= -9.9469: +0.58[2pySi0]-0.32[2pzSi0]-0.25[2pxSi0]-0.58[2pySi1]+0.32[2pzSi1]+0.25[2pxSi1] E( 4)= -5.4932: -0.65[2sSi0]+0.17[2pySi0]+0.17[2pzSi0]+0.17[2pxSi0]+0.65[2sSi1]+0.17[2pySi1]+0.17[2pzSi1]+0.17[2pxSi1] E( 5)= -3.0931: -0.43[2pySi0]-0.19[2pzSi0]+0.53[2pxSi0]-0.43[2pySi1]-0.19[2pzSi1]+0.53[2pxSi1] E( 6)= -3.0931: +0.38[2pySi0]-0.55[2pzSi0]+0.23[2pxSi0]+0.38[2pySi1]-0.55[2pzSi1]+0.23[2pxSi1] E( 7)= -2.6498: +0.13[2sSi0]+0.40[2pySi0]+0.40[2pzSi0]+0.40[2pxSi0]-0.13[2sSi1]+0.40[2pySi1]+0.40[2pzSi1]+0.40[2pxSi1] #================================================ # k = (0.0625, 0.0625, 0.0625): - #================================================ HijR(0.0625,0.0625,0.0625)= [ -13.55 0 0 0 -7.674 -0.05649 -0.05649 -0.05649] [ 0 -6.52 0 0 0.05649 2.96 -0.07179 -0.07179] [ 0 0 -6.52 0 0.05649 -0.07179 2.96 -0.07179] [ 0 0 0 -6.52 0.05649 -0.07179 -0.07179 2.96] [ -7.674 0.05649 0.05649 0.05649 -13.55 0 0 0] [ -0.05649 2.96 -0.07179 -0.07179 0 -6.52 0 0] [ -0.05649 -0.07179 2.96 -0.07179 0 0 -6.52 0] [ -0.05649 -0.07179 -0.07179 2.96 0 0 0 -6.52] HijI(0.0625,0.0625,0.0625)= [ 0 0 0 0 0.007332 0.5735 0.5735 0.5735] [ 0 0 0 0 -0.5735 -0.002828 0.7289 0.7289] [ 0 0 0 0 -0.5735 0.7289 -0.002828 0.7289] [ 0 0 0 0 -0.5735 0.7289 0.7289 -0.002828] [ -0.007332 0.5735 0.5735 0.5735 0 0 0 0] [ -0.5735 0.002828 -0.7289 -0.7289 0 0 0 0] [ -0.5735 -0.7289 0.002828 -0.7289 0 0 0 0] [ -0.5735 -0.7289 -0.7289 0.002828 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -21.2804: ( 0.7060, -0.0003) ( -0.0005, 0.0230) ( -0.0005, 0.0230) ( -0.0005, 0.0230) ( 0.7060, 0.0000) ( 0.0006, 0.0230) ( 0.0006, 0.0230) ( 0.0006, 0.0230) -9.9297: ( 0.0462, -0.1614) ( -0.3548, -0.1771) ( -0.3548, -0.1771) ( -0.3548, -0.1771) ( -0.0307, 0.1650) ( 0.3966, 0.0000) ( 0.3966, 0.0000) ( 0.3966, 0.0000) -9.6389: ( 0.0000, 0.0000) ( 0.1494, -0.0100) ( 0.3916, -0.1205) ( -0.5410, 0.1306) ( 0.0000, 0.0000) ( -0.1476, -0.0253) ( -0.4089, 0.0253) ( 0.5565, 0.0000) -9.6389: ( 0.0000, 0.0000) ( 0.5493, -0.0957) ( -0.3957, 0.0946) ( -0.1537, 0.0011) ( 0.0000, 0.0000) ( -0.5564, -0.0359) ( 0.4068, 0.0009) ( 0.1496, 0.0350) -5.6422: ( -0.6857, 0.0087) ( 0.0447, -0.0889) ( 0.0447, -0.0889) ( 0.0447, -0.0889) ( 0.6858, 0.0000) ( 0.0458, 0.0883) ( 0.0458, 0.0883) ( 0.0458, 0.0883) -3.4011: ( 0.0000, 0.0000) ( -0.4787, 0.0360) ( 0.4977, -0.1201) ( -0.0190, 0.0841) ( 0.0000, 0.0000) ( -0.4738, -0.0773) ( 0.5120, 0.0000) ( -0.0382, 0.0773) -3.4011: ( 0.0000, 0.0000) ( 0.3194, -0.0292) ( 0.2244, -0.1444) ( -0.5438, 0.1736) ( 0.0000, 0.0000) ( 0.3173, 0.0465) ( 0.2521, -0.0877) ( -0.5694, 0.0412) -3.2876: ( 0.0293, 0.0473) ( 0.3587, 0.1922) ( 0.3587, 0.1922) ( 0.3587, 0.1922) ( -0.0482, 0.0279) ( 0.4070, 0.0000) ( 0.4070, 0.0000) ( 0.4070, 0.0000) Molecular orbitals: E( 0)=-21.2804: +0.71[2sSi0]-0.02[2pySi0]-0.02[2pzSi0]-0.02[2pxSi0]+0.71[2sSi1]+0.02[2pySi1]+0.02[2pzSi1]+0.02[2pxSi1] E( 1)= -9.9297: +0.17[2sSi0]-0.40[2pySi0]-0.40[2pzSi0]-0.40[2pxSi0]-0.17[2sSi1]+0.40[2pySi1]+0.40[2pzSi1]+0.40[2pxSi1] E( 2)= -9.6389: +0.15[2pySi0]+0.41[2pzSi0]-0.56[2pxSi0]-0.15[2pySi1]-0.41[2pzSi1]+0.56[2pxSi1] E( 3)= -9.6389: +0.56[2pySi0]-0.41[2pzSi0]-0.15[2pxSi0]-0.56[2pySi1]+0.41[2pzSi1]+0.15[2pxSi1] E( 4)= -5.6422: -0.69[2sSi0]+0.10[2pySi0]+0.10[2pzSi0]+0.10[2pxSi0]+0.69[2sSi1]+0.10[2pySi1]+0.10[2pzSi1]+0.10[2pxSi1] E( 5)= -3.4011: -0.48[2pySi0]+0.51[2pzSi0]-0.09[2pxSi0]-0.48[2pySi1]+0.51[2pzSi1]-0.09[2pxSi1] E( 6)= -3.4011: +0.32[2pySi0]+0.27[2pzSi0]-0.57[2pxSi0]+0.32[2pySi1]+0.27[2pzSi1]-0.57[2pxSi1] E( 7)= -3.2876: +0.06[2sSi0]+0.41[2pySi0]+0.41[2pzSi0]+0.41[2pxSi0]-0.06[2sSi1]+0.41[2pySi1]+0.41[2pzSi1]+0.41[2pxSi1] #================================================ # k = (0, 0, 0): - #================================================ HijR(0,0,0)= [ -13.55 0 0 0 -7.786 0 0 0] [ 0 -6.52 0 0 0 3.003 0 0] [ 0 0 -6.52 0 0 0 3.003 0] [ 0 0 0 -6.52 0 0 0 3.003] [ -7.786 0 0 0 -13.55 0 0 0] [ 0 3.003 0 0 0 -6.52 0 0] [ 0 0 3.003 0 0 0 -6.52 0] [ 0 0 0 3.003 0 0 0 -6.52] HijI(0,0,0)= [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -21.3362: ( 0.7071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.7071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) -9.5232: ( 0.0000, 0.0000) ( 0.2816, 0.0000) ( 0.2957, 0.0000) ( -0.5773, 0.0000) ( 0.0000, 0.0000) ( -0.2816, 0.0000) ( -0.2957, 0.0000) ( 0.5773, 0.0000) -9.5232: ( 0.0000, 0.0000) ( -0.3803, 0.0000) ( -0.1859, 0.0000) ( 0.5664, 0.0000) ( 0.0000, 0.0000) ( 0.3803, 0.0000) ( 0.1859, 0.0000) ( -0.5664, 0.0000) -9.5232: ( 0.0000, 0.0000) ( -0.4083, 0.0000) ( -0.4083, 0.0000) ( -0.4081, 0.0000) ( 0.0000, 0.0000) ( 0.4083, 0.0000) ( 0.4083, 0.0000) ( 0.4081, 0.0000) -5.7638: ( -0.7071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.7071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) -3.5168: ( 0.0000, 0.0000) ( 0.4083, 0.0000) ( 0.4082, 0.0000) ( 0.4083, 0.0000) ( 0.0000, 0.0000) ( 0.4083, 0.0000) ( 0.4082, 0.0000) ( 0.4083, 0.0000) -3.5168: ( 0.0000, 0.0000) ( -0.2774, 0.0000) ( 0.5772, 0.0000) ( -0.2998, 0.0000) ( 0.0000, 0.0000) ( -0.2774, 0.0000) ( 0.5772, 0.0000) ( -0.2998, 0.0000) -3.5168: ( 0.0000, 0.0000) ( 0.5065, 0.0000) ( -0.0127, 0.0000) ( -0.4932, 0.0000) ( 0.0000, 0.0000) ( 0.5065, 0.0000) ( -0.0127, 0.0000) ( -0.4932, 0.0000) Molecular orbitals: E( 0)=-21.3362: +0.71[2sSi0]+0.71[2sSi1] E( 1)= -9.5232: +0.28[2pySi0]+0.30[2pzSi0]-0.58[2pxSi0]-0.28[2pySi1]-0.30[2pzSi1]+0.58[2pxSi1] E( 2)= -9.5232: -0.38[2pySi0]-0.19[2pzSi0]+0.57[2pxSi0]+0.38[2pySi1]+0.19[2pzSi1]-0.57[2pxSi1] E( 3)= -9.5232: -0.41[2pySi0]-0.41[2pzSi0]-0.41[2pxSi0]+0.41[2pySi1]+0.41[2pzSi1]+0.41[2pxSi1] E( 4)= -5.7638: -0.71[2sSi0]+0.71[2sSi1] E( 5)= -3.5168: +0.41[2pySi0]+0.41[2pzSi0]+0.41[2pxSi0]+0.41[2pySi1]+0.41[2pzSi1]+0.41[2pxSi1] E( 6)= -3.5168: -0.28[2pySi0]+0.58[2pzSi0]-0.30[2pxSi0]-0.28[2pySi1]+0.58[2pzSi1]-0.30[2pxSi1] E( 7)= -3.5168: +0.51[2pySi0]-0.01[2pzSi0]-0.49[2pxSi0]+0.51[2pySi1]-0.01[2pzSi1]-0.49[2pxSi1] #================================================ # k = (0, 0.0625, 0.0625): - #================================================ HijR(0,0.0625,0.0625)= [ -13.55 0 0 0 -7.637 0 0 0] [ 0 -6.52 0 0 0 2.946 0 0] [ 0 0 -6.52 0 0 0 2.946 0] [ 0 0 0 -6.52 0 0 0 2.946] [ -7.637 0 0 0 -13.55 0 0 0] [ 0 2.946 0 0 0 -6.52 0 0] [ 0 0 2.946 0 0 0 -6.52 0] [ 0 0 0 2.946 0 0 0 -6.52] HijI(0,0.0625,0.0625)= [ 0 0 0 0 0 0 1.153 0] [ 0 0 0 0 0 0 0 1.465] [ 0 0 0 0 -1.153 0 0 0] [ 0 0 0 0 0 1.465 0 0] [ 0 0 1.153 0 0 0 0 0] [ 0 0 0 -1.465 0 0 0 0] [ -1.153 0 0 0 0 0 0 0] [ 0 -1.465 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -21.2617: ( 0.7056, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0460) ( 0.0000, 0.0000) ( 0.7056, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0460) ( 0.0000, 0.0000) -9.8096: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0001) ( 0.0000, 0.0000) ( -0.4478, -0.2226) ( 0.0000, 0.0000) ( 0.4477, 0.2225) -9.8096: ( 0.0000, 0.0000) ( -0.4478, -0.2226) ( 0.0000, 0.0000) ( -0.4476, -0.2227) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.4999, 0.0001) -9.8068: ( 0.0000, 0.2007) ( 0.0000, 0.0000) ( 0.6780, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.2007) ( 0.0000, 0.0000) ( -0.6780, 0.0000) ( 0.0000, 0.0000) -5.5722: ( -0.6780, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.2007) ( 0.0000, 0.0000) ( 0.6780, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2007) ( 0.0000, 0.0000) -3.4993: ( 0.0000, 0.0460) ( 0.0000, 0.0000) ( 0.7056, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0460) ( 0.0000, 0.0000) ( 0.7056, 0.0000) ( 0.0000, 0.0000) -3.2304: ( 0.0000, 0.0000) ( 0.4477, 0.2226) ( 0.0000, 0.0000) ( 0.4476, 0.2229) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.4999, 0.0003) -3.2304: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, -0.0000) ( 0.0000, 0.0000) ( 0.4477, 0.2226) ( 0.0000, 0.0000) ( -0.4477, -0.2227) Molecular orbitals: E( 0)=-21.2617: +0.71[2sSi0]-0.05[2pzSi0]+0.71[2sSi1]+0.05[2pzSi1] E( 1)= -9.8096: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 2)= -9.8096: -0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]+0.50[2pxSi1] E( 3)= -9.8068: +0.20[2sSi0]+0.68[2pzSi0]+0.20[2sSi1]-0.68[2pzSi1] E( 4)= -5.5722: -0.68[2sSi0]-0.20[2pzSi0]+0.68[2sSi1]-0.20[2pzSi1] E( 5)= -3.4993: -0.05[2sSi0]+0.71[2pzSi0]+0.05[2sSi1]+0.71[2pzSi1] E( 6)= -3.2304: +0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]+0.50[2pxSi1] E( 7)= -3.2304: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] #================================================ # k = (0, 0.125, 0.125): - #================================================ HijR(0,0.125,0.125)= [ -13.55 0 0 0 -7.194 0 0 0] [ 0 -6.52 0 0 0 2.775 0 0] [ 0 0 -6.52 0 0 0 2.775 0] [ 0 0 0 -6.52 0 0 0 2.775] [ -7.194 0 0 0 -13.55 0 0 0] [ 0 2.775 0 0 0 -6.52 0 0] [ 0 0 2.775 0 0 0 -6.52 0] [ 0 0 0 2.775 0 0 0 -6.52] HijI(0,0.125,0.125)= [ 0 0 0 0 0 0 2.261 0] [ 0 0 0 0 0 0 0 2.873] [ 0 0 0 0 -2.261 0 0 0] [ 0 0 0 0 0 2.873 0 0] [ 0 0 2.261 0 0 0 0 0] [ 0 0 0 -2.873 0 0 0 0] [ -2.261 0 0 0 0 0 0 0] [ 0 -2.873 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -21.0391: ( 0.7011, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0917) ( 0.0000, 0.0000) ( 0.7011, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0917) ( 0.0000, 0.0000) -10.5219: ( 0.0000, 0.3373) ( 0.0000, 0.0000) ( 0.6215, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.3373) ( 0.0000, 0.0000) ( -0.6215, 0.0000) ( 0.0000, 0.0000) -10.5143: ( 0.0000, 0.0000) ( -0.4999, -0.0001) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.3473, 0.3598) ( 0.0000, 0.0000) ( -0.3473, -0.3596) -10.5143: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, -0.0001) ( 0.0000, 0.0000) ( -0.3473, 0.3596) ( 0.0000, 0.0000) ( -0.3473, 0.3598) -5.1292: ( -0.6215, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.3373) ( 0.0000, 0.0000) ( 0.6215, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3373) ( 0.0000, 0.0000) -3.4498: ( 0.0000, 0.0917) ( 0.0000, 0.0000) ( 0.7011, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0917) ( 0.0000, 0.0000) ( 0.7011, 0.0000) ( 0.0000, 0.0000) -2.5257: ( 0.0000, 0.0000) ( 0.3473, 0.3600) ( 0.0000, 0.0000) ( 0.3471, 0.3596) ( 0.0000, 0.0000) ( 0.4999, 0.0004) ( 0.0000, 0.0000) ( 0.5001, 0.0000) -2.5257: ( 0.0000, 0.0000) ( -0.3473, 0.3600) ( 0.0000, 0.0000) ( 0.3471, -0.3596) ( 0.0000, 0.0000) ( -0.4999, 0.0004) ( 0.0000, 0.0000) ( 0.5001, 0.0000) Molecular orbitals: E( 0)=-21.0391: +0.70[2sSi0]-0.09[2pzSi0]+0.70[2sSi1]+0.09[2pzSi1] E( 1)=-10.5219: +0.34[2sSi0]+0.62[2pzSi0]+0.34[2sSi1]-0.62[2pzSi1] E( 2)=-10.5143: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 3)=-10.5143: +0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]-0.50[2pxSi1] E( 4)= -5.1292: -0.62[2sSi0]-0.34[2pzSi0]+0.62[2sSi1]-0.34[2pzSi1] E( 5)= -3.4498: -0.09[2sSi0]+0.70[2pzSi0]+0.09[2sSi1]+0.70[2pzSi1] E( 6)= -2.5257: +0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]+0.50[2pxSi1] E( 7)= -2.5257: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] #================================================ # k = (0, 0.1875, 0.1875): - #================================================ HijR(0,0.1875,0.1875)= [ -13.55 0 0 0 -6.474 0 0 0] [ 0 -6.52 0 0 0 2.497 0 0] [ 0 0 -6.52 0 0 0 2.497 0] [ 0 0 0 -6.52 0 0 0 2.497] [ -6.474 0 0 0 -13.55 0 0 0] [ 0 2.497 0 0 0 -6.52 0 0] [ 0 0 2.497 0 0 0 -6.52 0] [ 0 0 0 2.497 0 0 0 -6.52] HijI(0,0.1875,0.1875)= [ 0 0 0 0 0 0 3.282 0] [ 0 0 0 0 0 0 0 4.171] [ 0 0 0 0 -3.282 0 0 0] [ 0 0 0 0 0 4.171 0 0] [ 0 0 3.282 0 0 0 0 0] [ 0 0 0 -4.171 0 0 0 0] [ -3.282 0 0 0 0 0 0 0] [ 0 -4.171 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -20.6712: ( 0.6938, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1368) ( 0.0000, 0.0000) ( 0.6938, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1368) ( 0.0000, 0.0000) -11.4695: ( 0.0000, 0.4232) ( 0.0000, 0.0000) ( 0.5665, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4232) ( 0.0000, 0.0000) ( -0.5665, 0.0000) ( 0.0000, 0.0000) -11.3816: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.2568, -0.4290) ( 0.0000, 0.0000) ( 0.2568, 0.4290) -11.3816: ( 0.0000, 0.0000) ( 0.5000, -0.0001) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.2568, 0.4291) ( 0.0000, 0.0000) ( -0.2567, 0.4290) -4.6237: ( -0.5665, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4232) ( 0.0000, 0.0000) ( 0.5665, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4232) ( 0.0000, 0.0000) -3.3757: ( 0.0000, 0.1368) ( 0.0000, 0.0000) ( 0.6938, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1368) ( 0.0000, 0.0000) ( 0.6938, 0.0000) ( 0.0000, 0.0000) -1.6584: ( 0.0000, 0.0000) ( 0.2568, 0.4292) ( 0.0000, 0.0000) ( 0.2567, 0.4289) ( 0.0000, 0.0000) ( 0.4999, 0.0002) ( 0.0000, 0.0000) ( 0.5001, 0.0000) -1.6584: ( 0.0000, 0.0000) ( -0.2568, 0.4291) ( 0.0000, 0.0000) ( 0.2568, -0.4290) ( 0.0000, 0.0000) ( -0.4999, 0.0001) ( 0.0000, 0.0000) ( 0.5001, 0.0000) Molecular orbitals: E( 0)=-20.6712: +0.69[2sSi0]-0.14[2pzSi0]+0.69[2sSi1]+0.14[2pzSi1] E( 1)=-11.4695: +0.42[2sSi0]+0.57[2pzSi0]+0.42[2sSi1]-0.57[2pzSi1] E( 2)=-11.3816: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 3)=-11.3816: +0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]-0.50[2pxSi1] E( 4)= -4.6237: -0.57[2sSi0]-0.42[2pzSi0]+0.57[2sSi1]-0.42[2pzSi1] E( 5)= -3.3757: -0.14[2sSi0]+0.69[2pzSi0]+0.14[2sSi1]+0.69[2pzSi1] E( 6)= -1.6584: +0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]+0.50[2pxSi1] E( 7)= -1.6584: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] #================================================ # k = (0, 0.25, 0.25): - #================================================ HijR(0,0.25,0.25)= [ -13.55 0 0 0 -5.506 0 0 0] [ 0 -6.52 0 0 0 2.124 0 0] [ 0 0 -6.52 0 0 0 2.124 0] [ 0 0 0 -6.52 0 0 0 2.124] [ -5.506 0 0 0 -13.55 0 0 0] [ 0 2.124 0 0 0 -6.52 0 0] [ 0 0 2.124 0 0 0 -6.52 0] [ 0 0 0 2.124 0 0 0 -6.52] HijI(0,0.25,0.25)= [ 0 0 0 0 0 0 4.178 0] [ 0 0 0 0 0 0 0 5.309] [ 0 0 0 0 -4.178 0 0 0] [ 0 0 0 0 0 5.309 0 0] [ 0 0 4.178 0 0 0 0 0] [ 0 0 0 -5.309 0 0 0 0] [ -4.178 0 0 0 0 0 0 0] [ 0 -5.309 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -20.1627: ( 0.6835, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1811) ( 0.0000, 0.0000) ( 0.6835, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1811) ( 0.0000, 0.0000) -12.5324: ( 0.0000, 0.4818) ( 0.0000, 0.0000) ( 0.5176, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4818) ( 0.0000, 0.0000) ( -0.5176, 0.0000) ( 0.0000, 0.0000) -12.2380: ( 0.0000, 0.0000) ( 0.1857, -0.4642) ( 0.0000, 0.0000) ( -0.1861, 0.4642) ( 0.0000, 0.0000) ( -0.4999, -0.0004) ( 0.0000, 0.0000) ( 0.5001, 0.0000) -12.2380: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.1857, 0.4642) ( 0.0000, 0.0000) ( -0.1857, 0.4642) -4.1555: ( -0.5176, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4818) ( 0.0000, 0.0000) ( 0.5176, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4818) ( 0.0000, 0.0000) -3.2894: ( 0.0000, 0.1811) ( 0.0000, 0.0000) ( 0.6835, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1811) ( 0.0000, 0.0000) ( 0.6835, 0.0000) ( 0.0000, 0.0000) -0.8020: ( 0.0000, 0.0000) ( 0.1857, 0.4643) ( 0.0000, 0.0000) ( 0.1857, 0.4642) ( 0.0000, 0.0000) ( 0.5000, -0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -0.8020: ( 0.0000, 0.0000) ( -0.5000, -0.0001) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.1857, -0.4643) ( 0.0000, 0.0000) ( 0.1856, 0.4642) Molecular orbitals: E( 0)=-20.1627: +0.68[2sSi0]-0.18[2pzSi0]+0.68[2sSi1]+0.18[2pzSi1] E( 1)=-12.5324: +0.48[2sSi0]+0.52[2pzSi0]+0.48[2sSi1]-0.52[2pzSi1] E( 2)=-12.2380: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 3)=-12.2380: +0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]-0.50[2pxSi1] E( 4)= -4.1555: -0.52[2sSi0]-0.48[2pzSi0]+0.52[2sSi1]-0.48[2pzSi1] E( 5)= -3.2894: -0.18[2sSi0]+0.68[2pzSi0]+0.18[2sSi1]+0.68[2pzSi1] E( 6)= -0.8020: +0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]+0.50[2pxSi1] E( 7)= -0.8020: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] #================================================ # k = (0, 0.3125, 0.3125): - #================================================ HijR(0,0.3125,0.3125)= [ -13.55 0 0 0 -4.326 0 0 0] [ 0 -6.52 0 0 0 1.669 0 0] [ 0 0 -6.52 0 0 0 1.669 0] [ 0 0 0 -6.52 0 0 0 1.669] [ -4.326 0 0 0 -13.55 0 0 0] [ 0 1.669 0 0 0 -6.52 0 0] [ 0 0 1.669 0 0 0 -6.52 0] [ 0 0 0 1.669 0 0 0 -6.52] HijI(0,0.3125,0.3125)= [ 0 0 0 0 0 0 4.912 0] [ 0 0 0 0 0 0 0 6.243] [ 0 0 0 0 -4.912 0 0 0] [ 0 0 0 0 0 6.243 0 0] [ 0 0 4.912 0 0 0 0 0] [ 0 0 0 -6.243 0 0 0 0] [ -4.912 0 0 0 0 0 0 0] [ 0 -6.243 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -19.5209: ( 0.6705, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2245) ( 0.0000, 0.0000) ( 0.6705, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2245) ( 0.0000, 0.0000) -13.6461: ( -0.5256, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4731) ( 0.0000, 0.0000) ( 0.5256, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4731) ( 0.0000, 0.0000) -12.9819: ( 0.0000, 0.0000) ( 0.1291, -0.4831) ( 0.0000, 0.0000) ( -0.1291, 0.4830) ( 0.0000, 0.0000) ( -0.5000, -0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -12.9819: ( 0.0000, 0.0000) ( 0.4999, -0.0002) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.1291, 0.4832) ( 0.0000, 0.0000) ( -0.1289, 0.4830) -3.7667: ( 0.0000, -0.4731) ( 0.0000, 0.0000) ( 0.5256, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4731) ( 0.0000, 0.0000) ( -0.5256, 0.0000) ( 0.0000, 0.0000) -3.2064: ( 0.0000, 0.2245) ( 0.0000, 0.0000) ( 0.6705, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2245) ( 0.0000, 0.0000) ( 0.6705, 0.0000) ( 0.0000, 0.0000) -0.0581: ( 0.0000, 0.0000) ( 0.1291, 0.4832) ( 0.0000, 0.0000) ( 0.1289, 0.4829) ( 0.0000, 0.0000) ( 0.4999, 0.0003) ( 0.0000, 0.0000) ( 0.5001, 0.0000) -0.0581: ( 0.0000, 0.0000) ( 0.1290, -0.4830) ( 0.0000, 0.0000) ( -0.1291, 0.4831) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0001) Molecular orbitals: E( 0)=-19.5209: +0.67[2sSi0]-0.22[2pzSi0]+0.67[2sSi1]+0.22[2pzSi1] E( 1)=-13.6461: -0.53[2sSi0]+0.47[2pzSi0]+0.53[2sSi1]-0.47[2pzSi1] E( 2)=-12.9819: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 3)=-12.9819: +0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]-0.50[2pxSi1] E( 4)= -3.7667: +0.47[2sSi0]+0.53[2pzSi0]-0.47[2sSi1]-0.53[2pzSi1] E( 5)= -3.2064: -0.22[2sSi0]+0.67[2pzSi0]+0.22[2sSi1]+0.67[2pzSi1] E( 6)= -0.0581: +0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]+0.50[2pxSi1] E( 7)= -0.0581: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] #================================================ # k = (0, 0.375, 0.375): - #================================================ HijR(0,0.375,0.375)= [ -13.55 0 0 0 -2.98 0 0 0] [ 0 -6.52 0 0 0 1.149 0 0] [ 0 0 -6.52 0 0 0 1.149 0] [ 0 0 0 -6.52 0 0 0 1.149] [ -2.98 0 0 0 -13.55 0 0 0] [ 0 1.149 0 0 0 -6.52 0 0] [ 0 0 1.149 0 0 0 -6.52 0] [ 0 0 0 1.149 0 0 0 -6.52] HijI(0,0.375,0.375)= [ 0 0 0 0 0 0 5.458 0] [ 0 0 0 0 0 0 0 6.937] [ 0 0 0 0 -5.458 0 0 0] [ 0 0 0 0 0 6.937 0 0] [ 0 0 5.458 0 0 0 0 0] [ 0 0 0 -6.937 0 0 0 0] [ -5.458 0 0 0 0 0 0 0] [ 0 -6.937 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.7556: ( 0.6548, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2670) ( 0.0000, 0.0000) ( 0.6548, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2670) ( 0.0000, 0.0000) -14.7677: ( -0.5605, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4310) ( 0.0000, 0.0000) ( 0.5605, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4310) ( 0.0000, 0.0000) -13.5512: ( 0.0000, 0.0000) ( -0.4999, 0.0002) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.0817, 0.4933) ( 0.0000, 0.0000) ( -0.0819, -0.4932) -13.5512: ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.4999, 0.0001) ( 0.0000, 0.0000) ( -0.0818, 0.4932) ( 0.0000, 0.0000) ( -0.0817, 0.4933) -3.4719: ( 0.0000, -0.4310) ( 0.0000, 0.0000) ( 0.5605, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4310) ( 0.0000, 0.0000) ( -0.5605, 0.0000) ( 0.0000, 0.0000) -3.1447: ( 0.0000, 0.2670) ( 0.0000, 0.0000) ( 0.6548, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2670) ( 0.0000, 0.0000) ( 0.6548, 0.0000) ( 0.0000, 0.0000) 0.5112: ( 0.0000, 0.0000) ( 0.0818, 0.4932) ( 0.0000, 0.0000) ( 0.0817, 0.4934) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.4999, -0.0000) 0.5112: ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.4999, -0.0001) ( 0.0000, 0.0000) ( 0.0816, 0.4932) ( 0.0000, 0.0000) ( -0.0817, -0.4934) Molecular orbitals: E( 0)=-18.7556: +0.65[2sSi0]-0.27[2pzSi0]+0.65[2sSi1]+0.27[2pzSi1] E( 1)=-14.7677: -0.56[2sSi0]+0.43[2pzSi0]+0.56[2sSi1]-0.43[2pzSi1] E( 2)=-13.5512: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 3)=-13.5512: +0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]-0.50[2pxSi1] E( 4)= -3.4719: +0.43[2sSi0]+0.56[2pzSi0]-0.43[2sSi1]-0.56[2pzSi1] E( 5)= -3.1447: -0.27[2sSi0]+0.65[2pzSi0]+0.27[2sSi1]+0.65[2pzSi1] E( 6)= 0.5112: +0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]+0.50[2pxSi1] E( 7)= 0.5112: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] #================================================ # k = (0, 0.4375, 0.4375): - #================================================ HijR(0,0.4375,0.4375)= [ -13.55 0 0 0 -1.519 0 0 0] [ 0 -6.52 0 0 0 0.5859 0 0] [ 0 0 -6.52 0 0 0 0.5859 0] [ 0 0 0 -6.52 0 0 0 0.5859] [ -1.519 0 0 0 -13.55 0 0 0] [ 0 0.5859 0 0 0 -6.52 0 0] [ 0 0 0.5859 0 0 0 -6.52 0] [ 0 0 0 0.5859 0 0 0 -6.52] HijI(0,0.4375,0.4375)= [ 0 0 0 0 0 0 5.795 0] [ 0 0 0 0 0 0 0 7.364] [ 0 0 0 0 -5.795 0 0 0] [ 0 0 0 0 0 7.364 0 0] [ 0 0 5.795 0 0 0 0 0] [ 0 0 0 -7.364 0 0 0 0] [ -5.795 0 0 0 0 0 0 0] [ 0 -7.364 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -17.8799: ( 0.6362, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3086) ( 0.0000, 0.0000) ( 0.6362, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3086) ( 0.0000, 0.0000) -15.8647: ( -0.5897, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3902) ( 0.0000, 0.0000) ( 0.5897, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.3902) ( 0.0000, 0.0000) -13.9071: ( 0.0000, 0.0000) ( -0.5000, -0.0001) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.0397, 0.4985) ( 0.0000, 0.0000) ( -0.0396, -0.4984) -13.9071: ( 0.0000, 0.0000) ( 0.4999, -0.0002) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.0397, 0.4985) ( 0.0000, 0.0000) ( -0.0395, 0.4984) -3.2722: ( 0.0000, -0.3902) ( 0.0000, 0.0000) ( 0.5897, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3902) ( 0.0000, 0.0000) ( -0.5897, 0.0000) ( 0.0000, 0.0000) -3.1232: ( 0.0000, 0.3086) ( 0.0000, 0.0000) ( 0.6362, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3086) ( 0.0000, 0.0000) ( 0.6362, 0.0000) ( 0.0000, 0.0000) 0.8671: ( 0.0000, 0.0000) ( 0.0397, 0.4984) ( 0.0000, 0.0000) ( 0.0397, 0.4984) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, -0.0000) 0.8671: ( 0.0000, 0.0000) ( -0.4998, -0.0001) ( 0.0000, 0.0000) ( 0.5002, 0.0000) ( 0.0000, 0.0000) ( -0.0396, -0.4986) ( 0.0000, 0.0000) ( 0.0396, 0.4983) Molecular orbitals: E( 0)=-17.8799: +0.64[2sSi0]-0.31[2pzSi0]+0.64[2sSi1]+0.31[2pzSi1] E( 1)=-15.8647: -0.59[2sSi0]+0.39[2pzSi0]+0.59[2sSi1]-0.39[2pzSi1] E( 2)=-13.9071: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 3)=-13.9071: +0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]-0.50[2pxSi1] E( 4)= -3.2722: +0.39[2sSi0]+0.59[2pzSi0]-0.39[2sSi1]-0.59[2pzSi1] E( 5)= -3.1232: -0.31[2sSi0]+0.64[2pzSi0]+0.31[2sSi1]+0.64[2pzSi1] E( 6)= 0.8671: +0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]+0.50[2pxSi1] E( 7)= 0.8671: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] #================================================ # k = (0, 0.5, 0.5): - #================================================ HijR(0,0.5,0.5)= [ -13.55 0 0 0 0 0 0 0] [ 0 -6.52 0 0 0 0 0 0] [ 0 0 -6.52 0 0 0 0 0] [ 0 0 0 -6.52 0 0 0 0] [ 0 0 0 0 -13.55 0 0 0] [ 0 0 0 0 0 -6.52 0 0] [ 0 0 0 0 0 0 -6.52 0] [ 0 0 0 0 0 0 0 -6.52] HijI(0,0.5,0.5)= [ 0 0 0 0 0 0 5.908 0] [ 0 0 0 0 0 0 0 7.508] [ 0 0 0 0 -5.908 0 0 0] [ 0 0 0 0 0 7.508 0 0] [ 0 0 5.908 0 0 0 0 0] [ 0 0 0 -7.508 0 0 0 0] [ -5.908 0 0 0 0 0 0 0] [ 0 -7.508 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -16.9097: ( 0.0000, -0.6143) ( 0.0000, 0.0000) ( 0.0000, 0.3498) ( 0.0000, 0.0000) ( 0.6151, 0.0000) ( 0.0000, 0.0000) ( 0.3493, 0.0000) ( 0.0000, 0.0000) -16.9097: ( 0.6152, 0.0000) ( 0.0000, 0.0000) ( 0.3492, 0.0000) ( 0.0000, 0.0000) ( -0.0000, -0.6141) ( 0.0000, 0.0000) ( 0.0000, 0.3499) ( 0.0000, 0.0000) -14.0281: ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.4999, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4999) ( 0.0000, 0.0000) ( 0.0000, 0.5001) -14.0281: ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.4999, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4999) ( 0.0000, 0.0000) ( 0.0000, 0.5001) -3.1603: ( 0.3495, 0.0000) ( 0.0000, 0.0000) ( 0.6148, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3496) ( 0.0000, 0.0000) ( 0.0000, -0.6146) ( 0.0000, 0.0000) -3.1603: ( 0.0000, 0.3497) ( 0.0000, 0.0000) ( 0.0000, -0.6143) ( 0.0000, 0.0000) ( 0.3493, 0.0000) ( 0.0000, 0.0000) ( 0.6150, 0.0000) ( 0.0000, 0.0000) 0.9881: ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.4999, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4999) ( 0.0000, 0.0000) ( 0.0000, -0.5001) 0.9881: ( 0.0000, 0.0000) ( 0.0000, -0.4999) ( 0.0000, 0.0000) ( 0.0000, 0.5001) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.4999, 0.0000) Molecular orbitals: E( 0)=-16.9097: +0.61[2sSi0]-0.35[2pzSi0]+0.62[2sSi1]+0.35[2pzSi1] E( 1)=-16.9097: +0.62[2sSi0]+0.35[2pzSi0]-0.61[2sSi1]-0.35[2pzSi1] E( 2)=-14.0281: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 3)=-14.0281: +0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]-0.50[2pxSi1] E( 4)= -3.1603: +0.35[2sSi0]+0.61[2pzSi0]-0.35[2sSi1]-0.61[2pzSi1] E( 5)= -3.1603: -0.35[2sSi0]+0.61[2pzSi0]+0.35[2sSi1]+0.62[2pzSi1] E( 6)= 0.9881: +0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 7)= 0.9881: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] #================================================ # k = (0.0666666666666667, 0.5, 0.5): - #================================================ HijR(0.0666666666666667,0.5,0.5)= [ -13.55 0 0 0 -0.805 -0.6108 -0.006748 -0.6108] [ 0 -6.52 0 0 0.6108 0.3105 -0.7762 -0.008575] [ 0 0 -6.52 0 0.006748 -0.7762 0.3105 -0.7762] [ 0 0 0 -6.52 0.6108 -0.008575 -0.7762 0.3105] [ -0.805 0.6108 0.006748 0.6108 -13.55 0 0 0] [ -0.6108 0.3105 -0.7762 -0.008575 0 -6.52 0 0] [ -0.006748 -0.7762 0.3105 -0.7762 0 0 -6.52 0] [ -0.6108 -0.008575 -0.7762 0.3105 0 0 0 -6.52] HijI(0.0666666666666667,0.5,0.5)= [ 0 0 0 0 0.08461 0.0642 5.812 0.0642] [ 0 0 0 0 -0.0642 -0.03263 0.08159 7.385] [ 0 0 0 0 -5.812 0.08159 -0.03263 0.08159] [ 0 0 0 0 -0.0642 7.385 0.08159 -0.03263] [ -0.08461 0.0642 5.812 0.0642 0 0 0 0] [ -0.0642 0.03263 -0.08159 -7.385 0 0 0 0] [ -5.812 -0.08159 0.03263 -0.08159 0 0 0 0] [ -0.0642 -7.385 -0.08159 0.03263 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -17.4296: ( 0.6253, -0.0403) ( -0.0288, 0.0068) ( 0.0023, 0.3249) ( -0.0288, 0.0068) ( 0.6266, 0.0000) ( 0.0292, 0.0050) ( 0.0186, 0.3244) ( 0.0292, 0.0050) -16.3729: ( -0.6005, 0.0319) ( -0.0476, 0.0116) ( -0.0061, 0.3655) ( -0.0476, 0.0116) ( 0.6013, 0.0000) ( -0.0482, -0.0091) ( -0.0255, -0.3646) ( -0.0482, -0.0091) -14.0377: ( -0.0193, -0.0056) ( 0.4940, 0.0000) ( -0.0137, 0.1068) ( 0.4940, 0.0000) ( 0.0046, 0.0195) ( -0.0239, 0.4934) ( 0.1073, -0.0085) ( -0.0239, 0.4934) -13.9449: ( 0.0000, 0.0000) ( -0.0215, 0.4995) ( 0.0000, 0.0000) ( 0.0215, -0.4995) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -3.2640: ( -0.2935, -0.2182) ( 0.0008, 0.0642) ( 0.5983, 0.0000) ( 0.0008, 0.0642) ( 0.0209, 0.3652) ( 0.0532, 0.0360) ( -0.3290, 0.4997) ( 0.0532, 0.0360) -3.0777: ( 0.2789, 0.1835) ( -0.0073, 0.0618) ( 0.6171, 0.0000) ( -0.0073, 0.0618) ( -0.0212, 0.3332) ( -0.0538, -0.0313) ( 0.3711, -0.4930) ( -0.0538, -0.0313) 0.9049: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.0215, 0.4995) ( 0.0000, 0.0000) ( -0.0215, -0.4995) 1.0020: ( 0.0077, 0.0006) ( 0.4947, 0.0000) ( 0.0084, 0.1021) ( 0.4947, 0.0000) ( 0.0003, 0.0077) ( 0.0195, -0.4943) ( -0.1017, -0.0124) ( 0.0195, -0.4943) Molecular orbitals: E( 0)=-17.4296: +0.63[2sSi0]-0.03[2pySi0]+0.32[2pzSi0]-0.03[2pxSi0]+0.63[2sSi1]+0.03[2pySi1]+0.32[2pzSi1]+0.03[2pxSi1] E( 1)=-16.3729: -0.60[2sSi0]-0.05[2pySi0]-0.37[2pzSi0]-0.05[2pxSi0]+0.60[2sSi1]-0.05[2pySi1]-0.37[2pzSi1]-0.05[2pxSi1] E( 2)=-14.0377: -0.02[2sSi0]+0.49[2pySi0]-0.11[2pzSi0]+0.49[2pxSi0]+0.02[2sSi1]-0.49[2pySi1]+0.11[2pzSi1]-0.49[2pxSi1] E( 3)=-13.9449: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -3.2640: -0.37[2sSi0]+0.06[2pySi0]+0.60[2pzSi0]+0.06[2pxSi0]+0.37[2sSi1]+0.06[2pySi1]-0.60[2pzSi1]+0.06[2pxSi1] E( 5)= -3.0777: +0.33[2sSi0]-0.06[2pySi0]+0.62[2pzSi0]-0.06[2pxSi0]-0.33[2sSi1]-0.06[2pySi1]+0.62[2pzSi1]-0.06[2pxSi1] E( 6)= 0.9049: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 1.0020: +0.49[2pySi0]+0.10[2pzSi0]+0.49[2pxSi0]+0.49[2pySi1]-0.10[2pzSi1]+0.49[2pxSi1] #================================================ # k = (0.133333333333333, 0.5, 0.5): - #================================================ HijR(0.133333333333333,0.5,0.5)= [ -13.55 0 0 0 -1.549 -1.175 -0.0531 -1.175] [ 0 -6.52 0 0 1.175 0.5974 -1.494 -0.06748] [ 0 0 -6.52 0 0.0531 -1.494 0.5974 -1.494] [ 0 0 0 -6.52 1.175 -0.06748 -1.494 0.5974] [ -1.549 1.175 0.0531 1.175 -13.55 0 0 0] [ -1.175 0.5974 -1.494 -0.06748 0 -6.52 0 0] [ -0.0531 -1.494 0.5974 -1.494 0 0 -6.52 0] [ -1.175 -0.06748 -1.494 0.5974 0 0 0 -6.52] HijI(0.133333333333333,0.5,0.5)= [ 0 0 0 0 0.3292 0.2498 5.529 0.2498] [ 0 0 0 0 -0.2498 -0.127 0.3175 7.027] [ 0 0 0 0 -5.529 0.3175 -0.127 0.3175] [ 0 0 0 0 -0.2498 7.027 0.3175 -0.127] [ -0.3292 0.2498 5.529 0.2498 0 0 0 0] [ -0.2498 0.127 -0.3175 -7.027 0 0 0 0] [ -5.529 -0.3175 0.127 -0.3175 0 0 0 0] [ -0.2498 -7.027 -0.3175 0.127 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -17.8859: ( 0.6319, -0.0868) ( -0.0464, 0.0213) ( 0.0056, 0.2964) ( -0.0464, 0.0213) ( 0.6379, 0.0000) ( 0.0489, 0.0148) ( 0.0348, 0.2944) ( 0.0489, 0.0148) -15.9232: ( -0.5773, 0.0481) ( -0.1224, 0.0575) ( -0.0377, 0.3556) ( -0.1224, 0.0575) ( 0.5793, 0.0000) ( -0.1267, -0.0471) ( -0.0671, -0.3513) ( -0.1267, -0.0471) -14.0012: ( -0.0799, -0.0443) ( 0.4681, 0.0000) ( -0.0686, 0.2207) ( 0.4681, 0.0000) ( 0.0323, 0.0855) ( -0.0673, 0.4632) ( 0.2283, -0.0361) ( -0.0673, 0.4632) -13.7044: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.0463, 0.4979) ( 0.0000, 0.0000) ( -0.0463, -0.4979) -3.5375: ( -0.3139, -0.2292) ( 0.0053, 0.1207) ( 0.5655, 0.0000) ( 0.0053, 0.1207) ( 0.0392, 0.3867) ( 0.1015, 0.0656) ( -0.2856, 0.4880) ( 0.1015, 0.0656) -2.8660: ( 0.2671, 0.1611) ( -0.0298, 0.1164) ( 0.6114, 0.0000) ( -0.0298, 0.1164) ( -0.0427, 0.3090) ( -0.1093, -0.0501) ( 0.3845, -0.4753) ( -0.1093, -0.0501) 0.6644: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.0463, 0.4979) ( 0.0000, 0.0000) ( -0.0463, -0.4979) 1.0337: ( 0.0286, 0.0044) ( 0.4806, 0.0000) ( 0.0336, 0.1901) ( 0.4806, 0.0000) ( 0.0026, 0.0288) ( 0.0308, -0.4796) ( -0.1875, -0.0457) ( 0.0308, -0.4796) Molecular orbitals: E( 0)=-17.8859: +0.64[2sSi0]-0.05[2pySi0]+0.30[2pzSi0]-0.05[2pxSi0]+0.64[2sSi1]+0.05[2pySi1]+0.30[2pzSi1]+0.05[2pxSi1] E( 1)=-15.9232: -0.58[2sSi0]-0.14[2pySi0]-0.36[2pzSi0]-0.14[2pxSi0]+0.58[2sSi1]-0.14[2pySi1]-0.36[2pzSi1]-0.14[2pxSi1] E( 2)=-14.0012: -0.09[2sSi0]+0.47[2pySi0]-0.23[2pzSi0]+0.47[2pxSi0]+0.09[2sSi1]-0.47[2pySi1]+0.23[2pzSi1]-0.47[2pxSi1] E( 3)=-13.7044: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -3.5375: -0.39[2sSi0]+0.12[2pySi0]+0.57[2pzSi0]+0.12[2pxSi0]+0.39[2sSi1]+0.12[2pySi1]-0.57[2pzSi1]+0.12[2pxSi1] E( 5)= -2.8660: +0.31[2sSi0]-0.12[2pySi0]+0.61[2pzSi0]-0.12[2pxSi0]-0.31[2sSi1]-0.12[2pySi1]+0.61[2pzSi1]-0.12[2pxSi1] E( 6)= 0.6644: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 1.0337: +0.03[2sSi0]+0.48[2pySi0]+0.19[2pzSi0]+0.48[2pxSi0]+0.03[2sSi1]+0.48[2pySi1]-0.19[2pzSi1]+0.48[2pxSi1] #================================================ # k = (0.2, 0.5, 0.5): - #================================================ HijR(0.2,0.5,0.5)= [ -13.55 0 0 0 -2.176 -1.651 -0.1743 -1.651] [ 0 -6.52 0 0 1.651 0.8394 -2.099 -0.2216] [ 0 0 -6.52 0 0.1743 -2.099 0.8394 -2.099] [ 0 0 0 -6.52 1.651 -0.2216 -2.099 0.8394] [ -2.176 1.651 0.1743 1.651 -13.55 0 0 0] [ -1.651 0.8394 -2.099 -0.2216 0 -6.52 0 0] [ -0.1743 -2.099 0.8394 -2.099 0 0 -6.52 0] [ -1.651 -0.2216 -2.099 0.8394 0 0 0 -6.52] HijI(0.2,0.5,0.5)= [ 0 0 0 0 0.7071 0.5366 5.082 0.5366] [ 0 0 0 0 -0.5366 -0.2727 0.6819 6.459] [ 0 0 0 0 -5.082 0.6819 -0.2727 0.6819] [ 0 0 0 0 -0.5366 6.459 0.6819 -0.2727] [ -0.7071 0.5366 5.082 0.5366 0 0 0 0] [ -0.5366 0.2727 -0.6819 -6.459 0 0 0 0] [ -5.082 -0.6819 0.2727 -0.6819 0 0 0 0] [ -0.5366 -6.459 -0.6819 0.2727 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.2564: ( 0.6331, -0.1398) ( -0.0574, 0.0380) ( 0.0066, 0.2647) ( -0.0574, 0.0380) ( 0.6484, 0.0000) ( 0.0643, 0.0247) ( 0.0507, 0.2599) ( 0.0643, 0.0247) -15.7296: ( -0.5312, 0.0449) ( -0.2047, 0.1260) ( -0.1036, 0.2992) ( -0.2047, 0.1260) ( 0.5331, 0.0000) ( -0.2145, -0.1083) ( -0.1284, -0.2894) ( -0.2145, -0.1083) -13.7524: ( -0.1495, -0.1215) ( 0.4096, 0.0000) ( -0.1772, 0.3097) ( 0.4096, 0.0000) ( 0.0627, 0.1821) ( -0.1407, 0.3847) ( 0.3517, -0.0600) ( -0.1407, 0.3847) -13.3346: ( 0.0000, 0.0000) ( 0.0778, -0.4939) ( 0.0000, 0.0000) ( -0.0778, 0.4939) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -3.9528: ( -0.3223, -0.2705) ( 0.0164, 0.1649) ( 0.5177, 0.0000) ( 0.0164, 0.1649) ( 0.0498, 0.4178) ( 0.1290, 0.1041) ( -0.2836, 0.4331) ( 0.1290, 0.1041) -2.5493: ( 0.2236, 0.1664) ( -0.0659, 0.1579) ( 0.6031, 0.0000) ( -0.0659, 0.1579) ( -0.0592, 0.2723) ( -0.1535, -0.0757) ( 0.4546, -0.3964) ( -0.1535, -0.0757) 0.2946: ( 0.0000, 0.0000) ( 0.0778, -0.4939) ( 0.0000, 0.0000) ( -0.0778, 0.4939) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) 1.0605: ( 0.0583, 0.0121) ( 0.4615, 0.0000) ( 0.0764, 0.2544) ( 0.4615, 0.0000) ( 0.0086, 0.0589) ( 0.0275, -0.4606) ( -0.2494, -0.0914) ( 0.0275, -0.4606) Molecular orbitals: E( 0)=-18.2564: +0.65[2sSi0]-0.07[2pySi0]+0.26[2pzSi0]-0.07[2pxSi0]+0.65[2sSi1]+0.07[2pySi1]+0.26[2pzSi1]+0.07[2pxSi1] E( 1)=-15.7296: -0.53[2sSi0]-0.24[2pySi0]-0.32[2pzSi0]-0.24[2pxSi0]+0.53[2sSi1]-0.24[2pySi1]-0.32[2pzSi1]-0.24[2pxSi1] E( 2)=-13.7524: -0.19[2sSi0]+0.41[2pySi0]-0.36[2pzSi0]+0.41[2pxSi0]+0.19[2sSi1]-0.41[2pySi1]+0.36[2pzSi1]-0.41[2pxSi1] E( 3)=-13.3346: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -3.9528: -0.42[2sSi0]+0.17[2pySi0]+0.52[2pzSi0]+0.17[2pxSi0]+0.42[2sSi1]+0.17[2pySi1]-0.52[2pzSi1]+0.17[2pxSi1] E( 5)= -2.5493: +0.28[2sSi0]-0.17[2pySi0]+0.60[2pzSi0]-0.17[2pxSi0]-0.28[2sSi1]-0.17[2pySi1]+0.60[2pzSi1]-0.17[2pxSi1] E( 6)= 0.2946: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 1.0605: +0.06[2sSi0]+0.46[2pySi0]+0.27[2pzSi0]+0.46[2pxSi0]+0.06[2sSi1]+0.46[2pySi1]-0.27[2pzSi1]+0.46[2pxSi1] #================================================ # k = (0.266666666666667, 0.5, 0.5): - #================================================ HijR(0.266666666666667,0.5,0.5)= [ -13.55 0 0 0 -2.643 -2.006 -0.3976 -2.006] [ 0 -6.52 0 0 2.006 1.019 -2.549 -0.5052] [ 0 0 -6.52 0 0.3976 -2.549 1.019 -2.549] [ 0 0 0 -6.52 2.006 -0.5052 -2.549 1.019] [ -2.643 2.006 0.3976 2.006 -13.55 0 0 0] [ -2.006 1.019 -2.549 -0.5052 0 -6.52 0 0] [ -0.3976 -2.549 1.019 -2.549 0 0 -6.52 0] [ -2.006 -0.5052 -2.549 1.019 0 0 0 -6.52] HijI(0.266666666666667,0.5,0.5)= [ 0 0 0 0 1.177 0.8929 4.504 0.8929] [ 0 0 0 0 -0.8929 -0.4539 1.135 5.724] [ 0 0 0 0 -4.504 1.135 -0.4539 1.135] [ 0 0 0 0 -0.8929 5.724 1.135 -0.4539] [ -1.177 0.8929 4.504 0.8929 0 0 0 0] [ -0.8929 0.4539 -1.135 -5.724 0 0 0 0] [ -4.504 -1.135 0.4539 -1.135 0 0 0 0] [ -0.8929 -5.724 -1.135 0.4539 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.5325: ( 0.6267, -0.2013) ( -0.0645, 0.0536) ( 0.0032, 0.2293) ( -0.0645, 0.0536) ( 0.6583, 0.0000) ( 0.0778, 0.0313) ( 0.0671, 0.2193) ( 0.0778, 0.0313) -15.8220: ( -0.4817, 0.0486) ( -0.2497, 0.1686) ( -0.1693, 0.2354) ( -0.2497, 0.1686) ( 0.4842, 0.0000) ( -0.2653, -0.1427) ( -0.1920, -0.2173) ( -0.2653, -0.1427) -13.2532: ( -0.1468, -0.1897) ( 0.3493, 0.0223) ( -0.3195, 0.3088) ( 0.3493, 0.0223) ( 0.0263, 0.2384) ( -0.2357, 0.2588) ( 0.4444, 0.0000) ( -0.2357, 0.2588) -12.8835: ( 0.0000, 0.0000) ( -0.1198, 0.4854) ( 0.0000, 0.0000) ( 0.1198, -0.4854) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -4.4595: ( -0.3384, -0.3093) ( 0.0388, 0.1953) ( 0.4588, 0.0000) ( 0.0388, 0.1953) ( 0.0572, 0.4549) ( 0.1370, 0.1445) ( -0.2649, 0.3746) ( 0.1370, 0.1445) -2.1738: ( 0.1667, 0.1664) ( -0.1144, 0.1807) ( 0.5942, 0.0000) ( -0.1144, 0.1807) ( -0.0694, 0.2251) ( -0.1856, -0.1061) ( 0.5251, -0.2781) ( -0.1856, -0.1061) -0.1565: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.1198, 0.4854) ( 0.0000, 0.0000) ( -0.1198, -0.4854) 1.0610: ( 0.0926, 0.0218) ( 0.4408, 0.0000) ( 0.1380, 0.2885) ( 0.4408, 0.0000) ( 0.0208, 0.0929) ( 0.0048, -0.4408) ( -0.2870, -0.1411) ( 0.0048, -0.4408) Molecular orbitals: E( 0)=-18.5325: +0.66[2sSi0]-0.08[2pySi0]+0.23[2pzSi0]-0.08[2pxSi0]+0.66[2sSi1]+0.08[2pySi1]+0.23[2pzSi1]+0.08[2pxSi1] E( 1)=-15.8220: -0.48[2sSi0]-0.30[2pySi0]-0.29[2pzSi0]-0.30[2pxSi0]+0.48[2sSi1]-0.30[2pySi1]-0.29[2pzSi1]-0.30[2pxSi1] E( 2)=-13.2532: -0.24[2sSi0]+0.35[2pySi0]-0.44[2pzSi0]+0.35[2pxSi0]+0.24[2sSi1]-0.35[2pySi1]+0.44[2pzSi1]-0.35[2pxSi1] E( 3)=-12.8835: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -4.4595: -0.46[2sSi0]+0.20[2pySi0]+0.46[2pzSi0]+0.20[2pxSi0]+0.46[2sSi1]+0.20[2pySi1]-0.46[2pzSi1]+0.20[2pxSi1] E( 5)= -2.1738: +0.24[2sSi0]-0.21[2pySi0]+0.59[2pzSi0]-0.21[2pxSi0]-0.24[2sSi1]-0.21[2pySi1]+0.59[2pzSi1]-0.21[2pxSi1] E( 6)= -0.1565: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 1.0610: +0.10[2sSi0]+0.44[2pySi0]+0.32[2pzSi0]+0.44[2pxSi0]+0.10[2sSi1]+0.44[2pySi1]-0.32[2pzSi1]+0.44[2pxSi1] #================================================ # k = (0.333333333333333, 0.5, 0.5): - #================================================ HijR(0.333333333333333,0.5,0.5)= [ -13.55 0 0 0 -2.92 -2.216 -0.7385 -2.216] [ 0 -6.52 0 0 2.216 1.126 -2.816 -0.9385] [ 0 0 -6.52 0 0.7385 -2.816 1.126 -2.816] [ 0 0 0 -6.52 2.216 -0.9385 -2.816 1.126] [ -2.92 2.216 0.7385 2.216 -13.55 0 0 0] [ -2.216 1.126 -2.816 -0.9385 0 -6.52 0 0] [ -0.7385 -2.816 1.126 -2.816 0 0 -6.52 0] [ -2.216 -0.9385 -2.816 1.126 0 0 0 -6.52] HijI(0.333333333333333,0.5,0.5)= [ 0 0 0 0 1.686 1.279 3.837 1.279] [ 0 0 0 0 -1.279 -0.6502 1.626 4.877] [ 0 0 0 0 -3.837 1.626 -0.6502 1.626] [ 0 0 0 0 -1.279 4.877 1.626 -0.6502] [ -1.686 1.279 3.837 1.279 0 0 0 0] [ -1.279 0.6502 -1.626 -4.877 0 0 0 0] [ -3.837 -1.626 0.6502 -1.626 0 0 0 0] [ -1.279 -4.877 -1.626 0.6502 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.7161: ( 0.6090, -0.2733) ( -0.0696, 0.0662) ( -0.0069, 0.1894) ( -0.0696, 0.0662) ( 0.6676, 0.0000) ( 0.0906, 0.0319) ( 0.0838, 0.1700) ( 0.0906, 0.0319) -16.0435: ( -0.4460, 0.0851) ( -0.2608, 0.1878) ( -0.2135, 0.2043) ( -0.2608, 0.1878) ( 0.4540, 0.0000) ( -0.2914, -0.1356) ( -0.2480, -0.1607) ( -0.2914, -0.1356) -12.6606: ( -0.1376, -0.1735) ( 0.3124, -0.0386) ( -0.3704, 0.3400) ( 0.3124, -0.0386) ( 0.0160, 0.2208) ( -0.2563, 0.1828) ( 0.5028, 0.0000) ( -0.2563, 0.1828) -12.4200: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.1750, -0.4684) ( 0.0000, 0.0000) ( 0.1750, 0.4684) -4.9912: ( -0.3822, 0.3198) ( 0.2175, -0.0474) ( 0.0594, -0.3860) ( 0.2175, -0.0474) ( 0.4984, 0.0000) ( 0.1973, -0.1032) ( 0.2933, 0.2579) ( 0.1973, -0.1032) -1.7949: ( 0.1043, 0.1501) ( -0.1733, 0.1773) ( 0.5862, 0.0000) ( -0.1733, 0.1773) ( -0.0715, 0.1683) ( -0.2058, -0.1382) ( 0.5739, -0.1196) ( -0.2058, -0.1382) -0.6200: ( 0.0000, 0.0000) ( -0.1750, 0.4684) ( 0.0000, 0.0000) ( 0.1750, -0.4684) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) 1.0262: ( -0.0422, 0.1251) ( -0.0431, 0.4189) ( -0.3037, 0.1887) ( -0.0431, 0.4189) ( -0.1288, 0.0292) ( 0.4211, 0.0000) ( 0.2188, -0.2828) ( 0.4211, 0.0000) Molecular orbitals: E( 0)=-18.7161: +0.67[2sSi0]-0.10[2pySi0]-0.19[2pzSi0]-0.10[2pxSi0]+0.67[2sSi1]+0.10[2pySi1]+0.19[2pzSi1]+0.10[2pxSi1] E( 1)=-16.0435: -0.45[2sSi0]-0.32[2pySi0]-0.30[2pzSi0]-0.32[2pxSi0]+0.45[2sSi1]-0.32[2pySi1]-0.30[2pzSi1]-0.32[2pxSi1] E( 2)=-12.6606: -0.22[2sSi0]+0.31[2pySi0]-0.50[2pzSi0]+0.31[2pxSi0]+0.22[2sSi1]-0.31[2pySi1]+0.50[2pzSi1]-0.31[2pxSi1] E( 3)=-12.4200: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -4.9912: -0.50[2sSi0]+0.22[2pySi0]+0.39[2pzSi0]+0.22[2pxSi0]+0.50[2sSi1]+0.22[2pySi1]+0.39[2pzSi1]+0.22[2pxSi1] E( 5)= -1.7949: +0.18[2sSi0]-0.25[2pySi0]+0.59[2pzSi0]-0.25[2pxSi0]-0.18[2sSi1]-0.25[2pySi1]+0.59[2pzSi1]-0.25[2pxSi1] E( 6)= -0.6200: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 7)= 1.0262: -0.13[2sSi0]-0.42[2pySi0]-0.36[2pzSi0]-0.42[2pxSi0]-0.13[2sSi1]+0.42[2pySi1]+0.36[2pzSi1]+0.42[2pxSi1] #================================================ # k = (0.4, 0.5, 0.5): - #================================================ HijR(0.4,0.5,0.5)= [ -13.55 0 0 0 -2.995 -2.273 -1.2 -2.273] [ 0 -6.52 0 0 2.273 1.155 -2.888 -1.525] [ 0 0 -6.52 0 1.2 -2.888 1.155 -2.888] [ 0 0 0 -6.52 2.273 -1.525 -2.888 1.155] [ -2.995 2.273 1.2 2.273 -13.55 0 0 0] [ -2.273 1.155 -2.888 -1.525 0 -6.52 0 0] [ -1.2 -2.888 1.155 -2.888 0 0 -6.52 0] [ -2.273 -1.525 -2.888 1.155 0 0 0 -6.52] HijI(0.4,0.5,0.5)= [ 0 0 0 0 2.176 1.651 3.128 1.651] [ 0 0 0 0 -1.651 -0.8394 2.099 3.976] [ 0 0 0 0 -3.128 2.099 -0.8394 2.099] [ 0 0 0 0 -1.651 3.976 2.099 -0.8394] [ -2.176 1.651 3.128 1.651 0 0 0 0] [ -1.651 0.8394 -2.099 -3.976 0 0 0 0] [ -3.128 -2.099 0.8394 -2.099 0 0 0 0] [ -1.651 -3.976 -2.099 0.8394 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.8202: ( 0.5745, -0.3554) ( -0.0737, 0.0743) ( -0.0265, 0.1450) ( -0.0737, 0.0743) ( 0.6755, 0.0000) ( 0.1017, 0.0244) ( 0.0989, 0.1094) ( 0.1017, 0.0244) -16.2595: ( -0.4074, 0.1580) ( -0.2546, 0.2027) ( -0.2360, 0.2039) ( -0.2546, 0.2027) ( 0.4369, 0.0000) ( -0.3107, -0.0969) ( -0.2937, -0.1047) ( -0.3107, -0.0969) -12.1348: ( -0.1023, -0.1187) ( 0.2780, -0.1050) ( -0.3985, 0.3742) ( 0.2780, -0.1050) ( 0.0067, 0.1566) ( -0.2745, 0.1138) ( 0.5467, 0.0000) ( -0.2745, 0.1138) -12.0307: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.2432, 0.4369) ( 0.0000, 0.0000) ( -0.2432, -0.4369) -5.4568: ( -0.4028, 0.3528) ( 0.2181, -0.0950) ( 0.0824, -0.3053) ( 0.2181, -0.0950) ( 0.5355, 0.0000) ( 0.2267, -0.0723) ( 0.2632, 0.1754) ( 0.2267, -0.0723) -1.4765: ( 0.0601, 0.1022) ( -0.2143, 0.1691) ( 0.5747, -0.0817) ( -0.2143, 0.1691) ( -0.0451, 0.1096) ( -0.2359, -0.1372) ( 0.5805, 0.0000) ( -0.2359, -0.1372) -1.0093: ( 0.0000, 0.0000) ( -0.2432, 0.4369) ( 0.0000, 0.0000) ( 0.2432, -0.4369) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) 0.9678: ( -0.0755, 0.1471) ( -0.1216, 0.3859) ( -0.3033, 0.2306) ( -0.1216, 0.3859) ( -0.1630, 0.0278) ( 0.4046, 0.0000) ( 0.3111, -0.2200) ( 0.4046, 0.0000) Molecular orbitals: E( 0)=-18.8202: +0.68[2sSi0]-0.10[2pySi0]-0.15[2pzSi0]-0.10[2pxSi0]+0.68[2sSi1]+0.10[2pySi1]+0.15[2pzSi1]+0.10[2pxSi1] E( 1)=-16.2595: -0.44[2sSi0]-0.33[2pySi0]-0.31[2pzSi0]-0.33[2pxSi0]+0.44[2sSi1]-0.33[2pySi1]-0.31[2pzSi1]-0.33[2pxSi1] E( 2)=-12.1348: -0.16[2sSi0]+0.30[2pySi0]-0.55[2pzSi0]+0.30[2pxSi0]+0.16[2sSi1]-0.30[2pySi1]+0.55[2pzSi1]-0.30[2pxSi1] E( 3)=-12.0307: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -5.4568: -0.54[2sSi0]+0.24[2pySi0]+0.32[2pzSi0]+0.24[2pxSi0]+0.54[2sSi1]+0.24[2pySi1]+0.32[2pzSi1]+0.24[2pxSi1] E( 5)= -1.4765: +0.12[2sSi0]-0.27[2pySi0]+0.58[2pzSi0]-0.27[2pxSi0]-0.12[2sSi1]-0.27[2pySi1]+0.58[2pzSi1]-0.27[2pxSi1] E( 6)= -1.0093: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 7)= 0.9678: -0.17[2sSi0]-0.40[2pySi0]-0.38[2pzSi0]-0.40[2pxSi0]-0.17[2sSi1]+0.40[2pySi1]+0.38[2pzSi1]+0.40[2pxSi1] #================================================ # k = (0.466666666666667, 0.5, 0.5): - #================================================ HijR(0.466666666666667,0.5,0.5)= [ -13.55 0 0 0 -2.877 -2.183 -1.77 -2.183] [ 0 -6.52 0 0 2.183 1.11 -2.775 -2.249] [ 0 0 -6.52 0 1.77 -2.775 1.11 -2.775] [ 0 0 0 -6.52 2.183 -2.249 -2.775 1.11] [ -2.877 2.183 1.77 2.183 -13.55 0 0 0] [ -2.183 1.11 -2.775 -2.249 0 -6.52 0 0] [ -1.77 -2.775 1.11 -2.775 0 0 -6.52 0] [ -2.183 -2.249 -2.775 1.11 0 0 0 -6.52] HijI(0.466666666666667,0.5,0.5)= [ 0 0 0 0 2.591 1.966 2.425 1.966] [ 0 0 0 0 -1.966 -0.9993 2.498 3.081] [ 0 0 0 0 -2.425 2.498 -0.9993 2.498] [ 0 0 0 0 -1.966 3.081 2.498 -0.9993] [ -2.591 1.966 2.425 1.966 0 0 0 0] [ -1.966 0.9993 -2.498 -3.081 0 0 0 0] [ -2.425 -2.498 0.9993 -2.498 0 0 0 0] [ -1.966 -3.081 -2.498 0.9993 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.8643: ( 0.5180, -0.4413) ( -0.0767, 0.0775) ( -0.0578, 0.0992) ( -0.0767, 0.0775) ( 0.6805, 0.0000) ( 0.1087, 0.0093) ( 0.1083, 0.0380) ( 0.1087, 0.0093) -16.3885: ( -0.3448, 0.2541) ( -0.2394, 0.2204) ( -0.2367, 0.2208) ( -0.2394, 0.2204) ( 0.4283, 0.0000) ( -0.3235, -0.0354) ( -0.3215, -0.0373) ( -0.3235, -0.0354) -11.8184: ( -0.0395, -0.0415) ( 0.2326, -0.1725) ( -0.4099, 0.4013) ( 0.2326, -0.1725) ( 0.0008, 0.0572) ( -0.2869, 0.0394) ( 0.5736, 0.0000) ( -0.2869, 0.0394) -11.8055: ( 0.0000, 0.0000) ( -0.3178, 0.3860) ( 0.0000, 0.0000) ( 0.3178, -0.3860) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -5.7393: ( -0.4054, 0.3863) ( 0.1950, -0.1494) ( 0.1364, -0.2171) ( 0.1950, -0.1494) ( 0.5600, 0.0000) ( 0.2442, -0.0264) ( 0.2485, 0.0631) ( 0.2442, -0.0264) -1.2894: ( 0.0267, 0.0320) ( -0.2106, 0.1947) ( 0.4898, -0.3064) ( -0.2106, 0.1947) ( -0.0057, 0.0413) ( -0.2818, -0.0534) ( 0.5777, 0.0000) ( -0.2818, -0.0534) -1.2345: ( 0.0000, 0.0000) ( 0.3178, -0.3860) ( 0.0000, 0.0000) ( -0.3178, 0.3860) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) 0.9200: ( -0.1165, 0.1461) ( -0.2256, 0.3238) ( -0.2893, 0.2645) ( -0.2256, 0.3238) ( -0.1864, 0.0121) ( 0.3946, 0.0000) ( 0.3824, -0.0861) ( 0.3946, 0.0000) Molecular orbitals: E( 0)=-18.8643: +0.68[2sSi0]-0.11[2pySi0]-0.11[2pzSi0]-0.11[2pxSi0]+0.68[2sSi1]+0.11[2pySi1]+0.11[2pzSi1]+0.11[2pxSi1] E( 1)=-16.3885: -0.43[2sSi0]-0.33[2pySi0]-0.32[2pzSi0]-0.33[2pxSi0]+0.43[2sSi1]-0.33[2pySi1]-0.32[2pzSi1]-0.33[2pxSi1] E( 2)=-11.8184: -0.06[2sSi0]+0.29[2pySi0]-0.57[2pzSi0]+0.29[2pxSi0]+0.06[2sSi1]-0.29[2pySi1]+0.57[2pzSi1]-0.29[2pxSi1] E( 3)=-11.8055: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -5.7393: -0.56[2sSi0]+0.25[2pySi0]+0.26[2pzSi0]+0.25[2pxSi0]+0.56[2sSi1]+0.25[2pySi1]+0.26[2pzSi1]+0.25[2pxSi1] E( 5)= -1.2894: +0.04[2sSi0]-0.29[2pySi0]+0.58[2pzSi0]-0.29[2pxSi0]-0.04[2sSi1]-0.29[2pySi1]+0.58[2pzSi1]-0.29[2pxSi1] E( 6)= -1.2345: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 0.9200: -0.19[2sSi0]-0.39[2pySi0]-0.39[2pzSi0]-0.39[2pxSi0]-0.19[2sSi1]+0.39[2pySi1]+0.39[2pzSi1]+0.39[2pxSi1] #================================================ # k = (0.533333333333333, 0.5, 0.5): - #================================================ HijR(0.533333333333333,0.5,0.5)= [ -13.55 0 0 0 -2.591 -1.966 -2.425 -1.966] [ 0 -6.52 0 0 1.966 0.9993 -2.498 -3.081] [ 0 0 -6.52 0 2.425 -2.498 0.9993 -2.498] [ 0 0 0 -6.52 1.966 -3.081 -2.498 0.9993] [ -2.591 1.966 2.425 1.966 -13.55 0 0 0] [ -1.966 0.9993 -2.498 -3.081 0 -6.52 0 0] [ -2.425 -2.498 0.9993 -2.498 0 0 -6.52 0] [ -1.966 -3.081 -2.498 0.9993 0 0 0 -6.52] HijI(0.533333333333333,0.5,0.5)= [ 0 0 0 0 2.877 2.183 1.77 2.183] [ 0 0 0 0 -2.183 -1.11 2.775 2.249] [ 0 0 0 0 -1.77 2.775 -1.11 2.775] [ 0 0 0 0 -2.183 2.249 2.775 -1.11] [ -2.877 2.183 1.77 2.183 0 0 0 0] [ -2.183 1.11 -2.775 -2.249 0 0 0 0] [ -1.77 -2.775 1.11 -2.775 0 0 0 0] [ -2.183 -2.249 -2.775 1.11 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.8643: ( 0.4413, -0.5180) ( -0.0775, 0.0767) ( -0.0992, 0.0578) ( -0.0775, 0.0767) ( 0.6805, 0.0000) ( 0.1087, -0.0093) ( 0.1083, -0.0380) ( 0.1087, -0.0093) -16.3885: ( -0.2541, 0.3448) ( -0.2204, 0.2394) ( -0.2208, 0.2367) ( -0.2204, 0.2394) ( 0.4283, 0.0000) ( -0.3235, 0.0354) ( -0.3215, 0.0373) ( -0.3235, 0.0354) -11.8184: ( 0.0415, 0.0395) ( 0.1725, -0.2326) ( -0.4013, 0.4099) ( 0.1725, -0.2326) ( 0.0008, -0.0572) ( -0.2869, -0.0394) ( 0.5736, 0.0000) ( -0.2869, -0.0394) -11.8055: ( 0.0000, 0.0000) ( 0.3860, -0.3178) ( 0.0000, 0.0000) ( -0.3860, 0.3178) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -5.7393: ( -0.3863, 0.4054) ( 0.1494, -0.1950) ( 0.2171, -0.1364) ( 0.1494, -0.1950) ( 0.5600, 0.0000) ( 0.2442, 0.0264) ( 0.2485, -0.0631) ( 0.2442, 0.0264) -1.2894: ( -0.0320, -0.0267) ( -0.1947, 0.2106) ( 0.3064, -0.4898) ( -0.1947, 0.2106) ( -0.0057, -0.0413) ( -0.2818, 0.0534) ( 0.5777, 0.0000) ( -0.2818, 0.0534) -1.2345: ( 0.0000, 0.0000) ( 0.3860, -0.3178) ( 0.0000, 0.0000) ( -0.3860, 0.3178) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) 0.9200: ( -0.1461, 0.1165) ( -0.3238, 0.2256) ( -0.2645, 0.2893) ( -0.3238, 0.2256) ( -0.1864, -0.0121) ( 0.3946, 0.0000) ( 0.3824, 0.0861) ( 0.3946, 0.0000) Molecular orbitals: E( 0)=-18.8643: +0.68[2sSi0]-0.11[2pySi0]-0.11[2pzSi0]-0.11[2pxSi0]+0.68[2sSi1]+0.11[2pySi1]+0.11[2pzSi1]+0.11[2pxSi1] E( 1)=-16.3885: -0.43[2sSi0]-0.33[2pySi0]-0.32[2pzSi0]-0.33[2pxSi0]+0.43[2sSi1]-0.33[2pySi1]-0.32[2pzSi1]-0.33[2pxSi1] E( 2)=-11.8184: +0.06[2sSi0]+0.29[2pySi0]-0.57[2pzSi0]+0.29[2pxSi0]+0.06[2sSi1]-0.29[2pySi1]+0.57[2pzSi1]-0.29[2pxSi1] E( 3)=-11.8055: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -5.7393: -0.56[2sSi0]+0.25[2pySi0]+0.26[2pzSi0]+0.25[2pxSi0]+0.56[2sSi1]+0.25[2pySi1]+0.26[2pzSi1]+0.25[2pxSi1] E( 5)= -1.2894: -0.04[2sSi0]-0.29[2pySi0]+0.58[2pzSi0]-0.29[2pxSi0]-0.04[2sSi1]-0.29[2pySi1]+0.58[2pzSi1]-0.29[2pxSi1] E( 6)= -1.2345: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 0.9200: -0.19[2sSi0]-0.39[2pySi0]-0.39[2pzSi0]-0.39[2pxSi0]-0.19[2sSi1]+0.39[2pySi1]+0.39[2pzSi1]+0.39[2pxSi1] #================================================ # k = (0.6, 0.5, 0.5): - #================================================ HijR(0.6,0.5,0.5)= [ -13.55 0 0 0 -2.176 -1.651 -3.128 -1.651] [ 0 -6.52 0 0 1.651 0.8394 -2.099 -3.976] [ 0 0 -6.52 0 3.128 -2.099 0.8394 -2.099] [ 0 0 0 -6.52 1.651 -3.976 -2.099 0.8394] [ -2.176 1.651 3.128 1.651 -13.55 0 0 0] [ -1.651 0.8394 -2.099 -3.976 0 -6.52 0 0] [ -3.128 -2.099 0.8394 -2.099 0 0 -6.52 0] [ -1.651 -3.976 -2.099 0.8394 0 0 0 -6.52] HijI(0.6,0.5,0.5)= [ 0 0 0 0 2.995 2.273 1.2 2.273] [ 0 0 0 0 -2.273 -1.155 2.888 1.525] [ 0 0 0 0 -1.2 2.888 -1.155 2.888] [ 0 0 0 0 -2.273 1.525 2.888 -1.155] [ -2.995 2.273 1.2 2.273 0 0 0 0] [ -2.273 1.155 -2.888 -1.525 0 0 0 0] [ -1.2 -2.888 1.155 -2.888 0 0 0 0] [ -2.273 -1.525 -2.888 1.155 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.8202: ( 0.3554, -0.5745) ( -0.0743, 0.0737) ( -0.1450, 0.0265) ( -0.0743, 0.0737) ( 0.6755, 0.0000) ( 0.1017, -0.0244) ( 0.0989, -0.1094) ( 0.1017, -0.0244) -16.2595: ( -0.1580, 0.4074) ( -0.2027, 0.2546) ( -0.2039, 0.2360) ( -0.2027, 0.2546) ( 0.4369, 0.0000) ( -0.3107, 0.0969) ( -0.2937, 0.1047) ( -0.3107, 0.0969) -12.1348: ( 0.1187, 0.1023) ( 0.1050, -0.2780) ( -0.3742, 0.3985) ( 0.1050, -0.2780) ( 0.0067, -0.1566) ( -0.2745, -0.1138) ( 0.5467, 0.0000) ( -0.2745, -0.1138) -12.0307: ( 0.0000, 0.0000) ( 0.4369, -0.2432) ( 0.0000, 0.0000) ( -0.4369, 0.2432) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -5.4568: ( -0.3528, 0.4028) ( 0.0950, -0.2181) ( 0.3053, -0.0824) ( 0.0950, -0.2181) ( 0.5355, 0.0000) ( 0.2267, 0.0723) ( 0.2632, -0.1754) ( 0.2267, 0.0723) -1.4765: ( -0.1022, -0.0601) ( -0.1691, 0.2143) ( 0.0817, -0.5747) ( -0.1691, 0.2143) ( -0.0451, -0.1096) ( -0.2359, 0.1372) ( 0.5805, 0.0000) ( -0.2359, 0.1372) -1.0093: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.4369, 0.2432) ( 0.0000, 0.0000) ( -0.4369, -0.2432) 0.9678: ( -0.1471, 0.0755) ( -0.3859, 0.1216) ( -0.2306, 0.3033) ( -0.3859, 0.1216) ( -0.1630, -0.0278) ( 0.4046, 0.0000) ( 0.3111, 0.2200) ( 0.4046, 0.0000) Molecular orbitals: E( 0)=-18.8202: +0.68[2sSi0]-0.10[2pySi0]-0.15[2pzSi0]-0.10[2pxSi0]+0.68[2sSi1]+0.10[2pySi1]+0.15[2pzSi1]+0.10[2pxSi1] E( 1)=-16.2595: -0.44[2sSi0]-0.33[2pySi0]-0.31[2pzSi0]-0.33[2pxSi0]+0.44[2sSi1]-0.33[2pySi1]-0.31[2pzSi1]-0.33[2pxSi1] E( 2)=-12.1348: +0.16[2sSi0]+0.30[2pySi0]-0.55[2pzSi0]+0.30[2pxSi0]+0.16[2sSi1]-0.30[2pySi1]+0.55[2pzSi1]-0.30[2pxSi1] E( 3)=-12.0307: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -5.4568: -0.54[2sSi0]+0.24[2pySi0]+0.32[2pzSi0]+0.24[2pxSi0]+0.54[2sSi1]+0.24[2pySi1]+0.32[2pzSi1]+0.24[2pxSi1] E( 5)= -1.4765: -0.12[2sSi0]-0.27[2pySi0]+0.58[2pzSi0]-0.27[2pxSi0]-0.12[2sSi1]-0.27[2pySi1]+0.58[2pzSi1]-0.27[2pxSi1] E( 6)= -1.0093: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 0.9678: -0.17[2sSi0]-0.40[2pySi0]-0.38[2pzSi0]-0.40[2pxSi0]-0.17[2sSi1]+0.40[2pySi1]+0.38[2pzSi1]+0.40[2pxSi1] #================================================ # k = (0.666666666666667, 0.5, 0.5): - #================================================ HijR(0.666666666666667,0.5,0.5)= [ -13.55 0 0 0 -1.686 -1.279 -3.837 -1.279] [ 0 -6.52 0 0 1.279 0.6502 -1.626 -4.877] [ 0 0 -6.52 0 3.837 -1.626 0.6502 -1.626] [ 0 0 0 -6.52 1.279 -4.877 -1.626 0.6502] [ -1.686 1.279 3.837 1.279 -13.55 0 0 0] [ -1.279 0.6502 -1.626 -4.877 0 -6.52 0 0] [ -3.837 -1.626 0.6502 -1.626 0 0 -6.52 0] [ -1.279 -4.877 -1.626 0.6502 0 0 0 -6.52] HijI(0.666666666666667,0.5,0.5)= [ 0 0 0 0 2.92 2.216 0.7385 2.216] [ 0 0 0 0 -2.216 -1.126 2.816 0.9385] [ 0 0 0 0 -0.7385 2.816 -1.126 2.816] [ 0 0 0 0 -2.216 0.9385 2.816 -1.126] [ -2.92 2.216 0.7385 2.216 0 0 0 0] [ -2.216 1.126 -2.816 -0.9385 0 0 0 0] [ -0.7385 -2.816 1.126 -2.816 0 0 0 0] [ -2.216 -0.9385 -2.816 1.126 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.7161: ( 0.2733, -0.6090) ( -0.0662, 0.0696) ( -0.1894, 0.0069) ( -0.0662, 0.0696) ( 0.6676, 0.0000) ( 0.0906, -0.0319) ( 0.0838, -0.1700) ( 0.0906, -0.0319) -16.0435: ( -0.0851, 0.4460) ( -0.1878, 0.2608) ( -0.2043, 0.2135) ( -0.1878, 0.2608) ( 0.4540, 0.0000) ( -0.2914, 0.1356) ( -0.2480, 0.1607) ( -0.2914, 0.1356) -12.6606: ( 0.1735, 0.1376) ( 0.0386, -0.3124) ( -0.3400, 0.3704) ( 0.0386, -0.3124) ( 0.0160, -0.2208) ( -0.2563, -0.1828) ( 0.5028, 0.0000) ( -0.2563, -0.1828) -12.4200: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.4684, -0.1750) ( 0.0000, 0.0000) ( 0.4684, 0.1750) -4.9912: ( -0.3198, 0.3822) ( 0.0474, -0.2175) ( 0.3860, -0.0594) ( 0.0474, -0.2175) ( 0.4984, 0.0000) ( 0.1973, 0.1032) ( 0.2933, -0.2579) ( 0.1973, 0.1032) -1.7949: ( 0.1043, -0.1501) ( -0.1733, -0.1773) ( 0.5862, 0.0000) ( -0.1733, -0.1773) ( 0.1683, -0.0715) ( -0.1382, -0.2058) ( -0.1196, 0.5739) ( -0.1382, -0.2058) -0.6200: ( 0.0000, 0.0000) ( -0.4684, 0.1750) ( 0.0000, 0.0000) ( 0.4684, -0.1750) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) 1.0262: ( -0.1251, 0.0422) ( -0.4189, 0.0431) ( -0.1887, 0.3037) ( -0.4189, 0.0431) ( -0.1288, -0.0292) ( 0.4211, 0.0000) ( 0.2188, 0.2828) ( 0.4211, 0.0000) Molecular orbitals: E( 0)=-18.7161: +0.67[2sSi0]-0.10[2pySi0]-0.19[2pzSi0]-0.10[2pxSi0]+0.67[2sSi1]+0.10[2pySi1]+0.19[2pzSi1]+0.10[2pxSi1] E( 1)=-16.0435: -0.45[2sSi0]-0.32[2pySi0]-0.30[2pzSi0]-0.32[2pxSi0]+0.45[2sSi1]-0.32[2pySi1]-0.30[2pzSi1]-0.32[2pxSi1] E( 2)=-12.6606: +0.22[2sSi0]+0.31[2pySi0]-0.50[2pzSi0]+0.31[2pxSi0]+0.22[2sSi1]-0.31[2pySi1]+0.50[2pzSi1]-0.31[2pxSi1] E( 3)=-12.4200: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -4.9912: -0.50[2sSi0]+0.22[2pySi0]+0.39[2pzSi0]+0.22[2pxSi0]+0.50[2sSi1]+0.22[2pySi1]+0.39[2pzSi1]+0.22[2pxSi1] E( 5)= -1.7949: +0.18[2sSi0]-0.25[2pySi0]+0.59[2pzSi0]-0.25[2pxSi0]+0.18[2sSi1]-0.25[2pySi1]-0.59[2pzSi1]-0.25[2pxSi1] E( 6)= -0.6200: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 7)= 1.0262: -0.13[2sSi0]-0.42[2pySi0]-0.36[2pzSi0]-0.42[2pxSi0]-0.13[2sSi1]+0.42[2pySi1]+0.36[2pzSi1]+0.42[2pxSi1] #================================================ # k = (0.733333333333333, 0.5, 0.5): - #================================================ HijR(0.733333333333333,0.5,0.5)= [ -13.55 0 0 0 -1.177 -0.8929 -4.504 -0.8929] [ 0 -6.52 0 0 0.8929 0.4539 -1.135 -5.724] [ 0 0 -6.52 0 4.504 -1.135 0.4539 -1.135] [ 0 0 0 -6.52 0.8929 -5.724 -1.135 0.4539] [ -1.177 0.8929 4.504 0.8929 -13.55 0 0 0] [ -0.8929 0.4539 -1.135 -5.724 0 -6.52 0 0] [ -4.504 -1.135 0.4539 -1.135 0 0 -6.52 0] [ -0.8929 -5.724 -1.135 0.4539 0 0 0 -6.52] HijI(0.733333333333333,0.5,0.5)= [ 0 0 0 0 2.643 2.006 0.3976 2.006] [ 0 0 0 0 -2.006 -1.019 2.549 0.5052] [ 0 0 0 0 -0.3976 2.549 -1.019 2.549] [ 0 0 0 0 -2.006 0.5052 2.549 -1.019] [ -2.643 2.006 0.3976 2.006 0 0 0 0] [ -2.006 1.019 -2.549 -0.5052 0 0 0 0] [ -0.3976 -2.549 1.019 -2.549 0 0 0 0] [ -2.006 -0.5052 -2.549 1.019 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.5325: ( 0.2013, -0.6267) ( -0.0536, 0.0645) ( -0.2293, -0.0032) ( -0.0536, 0.0645) ( 0.6583, 0.0000) ( 0.0778, -0.0313) ( 0.0671, -0.2193) ( 0.0778, -0.0313) -15.8220: ( -0.0486, 0.4817) ( -0.1686, 0.2497) ( -0.2354, 0.1693) ( -0.1686, 0.2497) ( 0.4842, 0.0000) ( -0.2653, 0.1427) ( -0.1920, 0.2173) ( -0.2653, 0.1427) -13.2532: ( 0.1897, 0.1468) ( -0.0223, -0.3493) ( -0.3088, 0.3195) ( -0.0223, -0.3493) ( 0.0263, -0.2384) ( -0.2357, -0.2588) ( 0.4444, 0.0000) ( -0.2357, -0.2588) -12.8835: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.4854, 0.1198) ( 0.0000, 0.0000) ( -0.4854, -0.1198) -4.4595: ( -0.3384, 0.3093) ( 0.0388, -0.1953) ( 0.4588, 0.0000) ( 0.0388, -0.1953) ( 0.4549, 0.0572) ( 0.1445, 0.1370) ( 0.3746, -0.2649) ( 0.1445, 0.1370) -2.1738: ( 0.1667, -0.1664) ( -0.1144, -0.1807) ( 0.5942, 0.0000) ( -0.1144, -0.1807) ( 0.2251, -0.0694) ( -0.1061, -0.1856) ( -0.2781, 0.5251) ( -0.1061, -0.1856) -0.1565: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.4854, 0.1198) ( 0.0000, 0.0000) ( -0.4854, -0.1198) 1.0610: ( 0.0926, -0.0218) ( 0.4408, 0.0000) ( 0.1380, -0.2885) ( 0.4408, 0.0000) ( 0.0929, 0.0208) ( -0.4408, 0.0048) ( -0.1411, -0.2870) ( -0.4408, 0.0048) Molecular orbitals: E( 0)=-18.5325: +0.66[2sSi0]-0.08[2pySi0]-0.23[2pzSi0]-0.08[2pxSi0]+0.66[2sSi1]+0.08[2pySi1]+0.23[2pzSi1]+0.08[2pxSi1] E( 1)=-15.8220: -0.48[2sSi0]-0.30[2pySi0]-0.29[2pzSi0]-0.30[2pxSi0]+0.48[2sSi1]-0.30[2pySi1]-0.29[2pzSi1]-0.30[2pxSi1] E( 2)=-13.2532: +0.24[2sSi0]-0.35[2pySi0]-0.44[2pzSi0]-0.35[2pxSi0]+0.24[2sSi1]-0.35[2pySi1]+0.44[2pzSi1]-0.35[2pxSi1] E( 3)=-12.8835: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -4.4595: -0.46[2sSi0]+0.20[2pySi0]+0.46[2pzSi0]+0.20[2pxSi0]+0.46[2sSi1]+0.20[2pySi1]+0.46[2pzSi1]+0.20[2pxSi1] E( 5)= -2.1738: +0.24[2sSi0]-0.21[2pySi0]+0.59[2pzSi0]-0.21[2pxSi0]+0.24[2sSi1]-0.21[2pySi1]-0.59[2pzSi1]-0.21[2pxSi1] E( 6)= -0.1565: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 1.0610: +0.10[2sSi0]+0.44[2pySi0]+0.32[2pzSi0]+0.44[2pxSi0]+0.10[2sSi1]-0.44[2pySi1]-0.32[2pzSi1]-0.44[2pxSi1] #================================================ # k = (0.8, 0.5, 0.5): - #================================================ HijR(0.8,0.5,0.5)= [ -13.55 0 0 0 -0.7071 -0.5366 -5.082 -0.5366] [ 0 -6.52 0 0 0.5366 0.2727 -0.6819 -6.459] [ 0 0 -6.52 0 5.082 -0.6819 0.2727 -0.6819] [ 0 0 0 -6.52 0.5366 -6.459 -0.6819 0.2727] [ -0.7071 0.5366 5.082 0.5366 -13.55 0 0 0] [ -0.5366 0.2727 -0.6819 -6.459 0 -6.52 0 0] [ -5.082 -0.6819 0.2727 -0.6819 0 0 -6.52 0] [ -0.5366 -6.459 -0.6819 0.2727 0 0 0 -6.52] HijI(0.8,0.5,0.5)= [ 0 0 0 0 2.176 1.651 0.1743 1.651] [ 0 0 0 0 -1.651 -0.8394 2.099 0.2216] [ 0 0 0 0 -0.1743 2.099 -0.8394 2.099] [ 0 0 0 0 -1.651 0.2216 2.099 -0.8394] [ -2.176 1.651 0.1743 1.651 0 0 0 0] [ -1.651 0.8394 -2.099 -0.2216 0 0 0 0] [ -0.1743 -2.099 0.8394 -2.099 0 0 0 0] [ -1.651 -0.2216 -2.099 0.8394 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.2564: ( 0.1398, -0.6331) ( -0.0380, 0.0574) ( -0.2647, -0.0066) ( -0.0380, 0.0574) ( 0.6484, 0.0000) ( 0.0643, -0.0247) ( 0.0507, -0.2599) ( 0.0643, -0.0247) -15.7296: ( -0.0449, 0.5312) ( -0.1260, 0.2047) ( -0.2992, 0.1036) ( -0.1260, 0.2047) ( 0.5331, 0.0000) ( -0.2145, 0.1083) ( -0.1284, 0.2894) ( -0.2145, 0.1083) -13.7524: ( -0.1495, 0.1215) ( 0.4096, 0.0000) ( -0.1772, -0.3097) ( 0.4096, 0.0000) ( 0.1821, 0.0627) ( 0.3847, -0.1407) ( -0.0600, 0.3517) ( 0.3847, -0.1407) -13.3346: ( 0.0000, 0.0000) ( -0.4939, 0.0778) ( 0.0000, 0.0000) ( 0.4939, -0.0778) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -3.9528: ( -0.3223, 0.2705) ( 0.0164, -0.1649) ( 0.5177, 0.0000) ( 0.0164, -0.1649) ( 0.4178, 0.0498) ( 0.1041, 0.1290) ( 0.4331, -0.2836) ( 0.1041, 0.1290) -2.5493: ( 0.2236, -0.1664) ( -0.0659, -0.1579) ( 0.6031, 0.0000) ( -0.0659, -0.1579) ( 0.2723, -0.0592) ( -0.0757, -0.1535) ( -0.3964, 0.4546) ( -0.0757, -0.1535) 0.2946: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.4939, -0.0778) ( 0.0000, 0.0000) ( 0.4939, 0.0778) 1.0605: ( 0.0583, -0.0121) ( 0.4615, 0.0000) ( 0.0764, -0.2544) ( 0.4615, 0.0000) ( 0.0589, 0.0086) ( -0.4606, 0.0275) ( -0.0914, -0.2494) ( -0.4606, 0.0275) Molecular orbitals: E( 0)=-18.2564: +0.65[2sSi0]-0.07[2pySi0]-0.26[2pzSi0]-0.07[2pxSi0]+0.65[2sSi1]+0.07[2pySi1]+0.26[2pzSi1]+0.07[2pxSi1] E( 1)=-15.7296: -0.53[2sSi0]-0.24[2pySi0]-0.32[2pzSi0]-0.24[2pxSi0]+0.53[2sSi1]-0.24[2pySi1]-0.32[2pzSi1]-0.24[2pxSi1] E( 2)=-13.7524: -0.19[2sSi0]+0.41[2pySi0]-0.36[2pzSi0]+0.41[2pxSi0]+0.19[2sSi1]+0.41[2pySi1]-0.36[2pzSi1]+0.41[2pxSi1] E( 3)=-13.3346: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -3.9528: -0.42[2sSi0]+0.17[2pySi0]+0.52[2pzSi0]+0.17[2pxSi0]+0.42[2sSi1]+0.17[2pySi1]+0.52[2pzSi1]+0.17[2pxSi1] E( 5)= -2.5493: +0.28[2sSi0]-0.17[2pySi0]+0.60[2pzSi0]-0.17[2pxSi0]+0.28[2sSi1]-0.17[2pySi1]-0.60[2pzSi1]-0.17[2pxSi1] E( 6)= 0.2946: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 7)= 1.0605: +0.06[2sSi0]+0.46[2pySi0]+0.27[2pzSi0]+0.46[2pxSi0]+0.06[2sSi1]-0.46[2pySi1]-0.27[2pzSi1]-0.46[2pxSi1] #================================================ # k = (0.866666666666667, 0.5, 0.5): - #================================================ HijR(0.866666666666667,0.5,0.5)= [ -13.55 0 0 0 -0.3292 -0.2498 -5.529 -0.2498] [ 0 -6.52 0 0 0.2498 0.127 -0.3175 -7.027] [ 0 0 -6.52 0 5.529 -0.3175 0.127 -0.3175] [ 0 0 0 -6.52 0.2498 -7.027 -0.3175 0.127] [ -0.3292 0.2498 5.529 0.2498 -13.55 0 0 0] [ -0.2498 0.127 -0.3175 -7.027 0 -6.52 0 0] [ -5.529 -0.3175 0.127 -0.3175 0 0 -6.52 0] [ -0.2498 -7.027 -0.3175 0.127 0 0 0 -6.52] HijI(0.866666666666667,0.5,0.5)= [ 0 0 0 0 1.549 1.175 0.0531 1.175] [ 0 0 0 0 -1.175 -0.5974 1.494 0.06748] [ 0 0 0 0 -0.0531 1.494 -0.5974 1.494] [ 0 0 0 0 -1.175 0.06748 1.494 -0.5974] [ -1.549 1.175 0.0531 1.175 0 0 0 0] [ -1.175 0.5974 -1.494 -0.06748 0 0 0 0] [ -0.0531 -1.494 0.5974 -1.494 0 0 0 0] [ -1.175 -0.06748 -1.494 0.5974 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -17.8859: ( 0.0868, -0.6319) ( -0.0213, 0.0464) ( -0.2964, -0.0056) ( -0.0213, 0.0464) ( 0.6379, 0.0000) ( 0.0489, -0.0148) ( 0.0348, -0.2944) ( 0.0489, -0.0148) -15.9232: ( -0.0481, 0.5773) ( -0.0575, 0.1224) ( -0.3556, 0.0377) ( -0.0575, 0.1224) ( 0.5793, 0.0000) ( -0.1267, 0.0471) ( -0.0671, 0.3513) ( -0.1267, 0.0471) -14.0012: ( -0.0799, 0.0443) ( 0.4681, 0.0000) ( -0.0686, -0.2207) ( 0.4681, 0.0000) ( 0.0855, 0.0323) ( 0.4632, -0.0673) ( -0.0361, 0.2283) ( 0.4632, -0.0673) -13.7044: ( 0.0000, 0.0000) ( 0.4979, -0.0463) ( 0.0000, 0.0000) ( -0.4979, 0.0463) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -3.5375: ( -0.3139, 0.2292) ( 0.0053, -0.1207) ( 0.5655, 0.0000) ( 0.0053, -0.1207) ( 0.3867, 0.0392) ( 0.0656, 0.1015) ( 0.4880, -0.2856) ( 0.0656, 0.1015) -2.8660: ( 0.2671, -0.1611) ( -0.0298, -0.1164) ( 0.6114, 0.0000) ( -0.0298, -0.1164) ( 0.3090, -0.0427) ( -0.0501, -0.1093) ( -0.4753, 0.3845) ( -0.0501, -0.1093) 0.6644: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.4979, 0.0463) ( 0.0000, 0.0000) ( -0.4979, -0.0463) 1.0337: ( 0.0286, -0.0044) ( 0.4806, 0.0000) ( 0.0336, -0.1901) ( 0.4806, 0.0000) ( 0.0288, 0.0026) ( -0.4796, 0.0308) ( -0.0457, -0.1875) ( -0.4796, 0.0308) Molecular orbitals: E( 0)=-17.8859: +0.64[2sSi0]-0.05[2pySi0]-0.30[2pzSi0]-0.05[2pxSi0]+0.64[2sSi1]+0.05[2pySi1]+0.30[2pzSi1]+0.05[2pxSi1] E( 1)=-15.9232: -0.58[2sSi0]-0.14[2pySi0]-0.36[2pzSi0]-0.14[2pxSi0]+0.58[2sSi1]-0.14[2pySi1]-0.36[2pzSi1]-0.14[2pxSi1] E( 2)=-14.0012: -0.09[2sSi0]+0.47[2pySi0]-0.23[2pzSi0]+0.47[2pxSi0]+0.09[2sSi1]+0.47[2pySi1]-0.23[2pzSi1]+0.47[2pxSi1] E( 3)=-13.7044: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -3.5375: -0.39[2sSi0]+0.12[2pySi0]+0.57[2pzSi0]+0.12[2pxSi0]+0.39[2sSi1]+0.12[2pySi1]+0.57[2pzSi1]+0.12[2pxSi1] E( 5)= -2.8660: +0.31[2sSi0]-0.12[2pySi0]+0.61[2pzSi0]-0.12[2pxSi0]+0.31[2sSi1]-0.12[2pySi1]-0.61[2pzSi1]-0.12[2pxSi1] E( 6)= 0.6644: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 1.0337: +0.03[2sSi0]+0.48[2pySi0]+0.19[2pzSi0]+0.48[2pxSi0]+0.03[2sSi1]-0.48[2pySi1]-0.19[2pzSi1]-0.48[2pxSi1] #================================================ # k = (0.933333333333333, 0.5, 0.5): - #================================================ HijR(0.933333333333333,0.5,0.5)= [ -13.55 0 0 0 -0.08461 -0.0642 -5.812 -0.0642] [ 0 -6.52 0 0 0.0642 0.03263 -0.08159 -7.385] [ 0 0 -6.52 0 5.812 -0.08159 0.03263 -0.08159] [ 0 0 0 -6.52 0.0642 -7.385 -0.08159 0.03263] [ -0.08461 0.0642 5.812 0.0642 -13.55 0 0 0] [ -0.0642 0.03263 -0.08159 -7.385 0 -6.52 0 0] [ -5.812 -0.08159 0.03263 -0.08159 0 0 -6.52 0] [ -0.0642 -7.385 -0.08159 0.03263 0 0 0 -6.52] HijI(0.933333333333333,0.5,0.5)= [ 0 0 0 0 0.805 0.6108 0.006748 0.6108] [ 0 0 0 0 -0.6108 -0.3105 0.7762 0.008575] [ 0 0 0 0 -0.006748 0.7762 -0.3105 0.7762] [ 0 0 0 0 -0.6108 0.008575 0.7762 -0.3105] [ -0.805 0.6108 0.006748 0.6108 0 0 0 0] [ -0.6108 0.3105 -0.7762 -0.008575 0 0 0 0] [ -0.006748 -0.7762 0.3105 -0.7762 0 0 0 0] [ -0.6108 -0.008575 -0.7762 0.3105 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -17.4296: ( 0.0403, -0.6253) ( -0.0068, 0.0288) ( -0.3249, -0.0023) ( -0.0068, 0.0288) ( 0.6266, 0.0000) ( 0.0292, -0.0050) ( 0.0186, -0.3244) ( 0.0292, -0.0050) -16.3729: ( -0.0319, 0.6005) ( -0.0116, 0.0476) ( -0.3655, 0.0061) ( -0.0116, 0.0476) ( 0.6013, 0.0000) ( -0.0482, 0.0091) ( -0.0255, 0.3646) ( -0.0482, 0.0091) -14.0377: ( -0.0193, 0.0056) ( 0.4940, 0.0000) ( -0.0137, -0.1068) ( 0.4940, 0.0000) ( 0.0195, 0.0046) ( 0.4934, -0.0239) ( -0.0085, 0.1073) ( 0.4934, -0.0239) -13.9449: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.4995, -0.0215) ( 0.0000, 0.0000) ( 0.4995, 0.0215) -3.2640: ( -0.2935, 0.2182) ( 0.0008, -0.0642) ( 0.5983, 0.0000) ( 0.0008, -0.0642) ( 0.3652, 0.0209) ( 0.0360, 0.0532) ( 0.4997, -0.3290) ( 0.0360, 0.0532) -3.0777: ( 0.2789, -0.1835) ( -0.0073, -0.0618) ( 0.6171, 0.0000) ( -0.0073, -0.0618) ( 0.3332, -0.0212) ( -0.0313, -0.0538) ( -0.4930, 0.3711) ( -0.0313, -0.0538) 0.9049: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.4995, 0.0215) ( 0.0000, 0.0000) ( -0.4995, -0.0215) 1.0020: ( 0.0077, -0.0006) ( 0.4947, 0.0000) ( 0.0084, -0.1021) ( 0.4947, 0.0000) ( 0.0077, 0.0003) ( -0.4943, 0.0195) ( -0.0124, -0.1017) ( -0.4943, 0.0195) Molecular orbitals: E( 0)=-17.4296: +0.63[2sSi0]-0.03[2pySi0]-0.32[2pzSi0]-0.03[2pxSi0]+0.63[2sSi1]+0.03[2pySi1]+0.32[2pzSi1]+0.03[2pxSi1] E( 1)=-16.3729: -0.60[2sSi0]-0.05[2pySi0]-0.37[2pzSi0]-0.05[2pxSi0]+0.60[2sSi1]-0.05[2pySi1]-0.37[2pzSi1]-0.05[2pxSi1] E( 2)=-14.0377: -0.02[2sSi0]+0.49[2pySi0]-0.11[2pzSi0]+0.49[2pxSi0]+0.02[2sSi1]+0.49[2pySi1]-0.11[2pzSi1]+0.49[2pxSi1] E( 3)=-13.9449: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -3.2640: -0.37[2sSi0]+0.06[2pySi0]+0.60[2pzSi0]+0.06[2pxSi0]+0.37[2sSi1]+0.06[2pySi1]+0.60[2pzSi1]+0.06[2pxSi1] E( 5)= -3.0777: +0.33[2sSi0]-0.06[2pySi0]+0.62[2pzSi0]-0.06[2pxSi0]+0.33[2sSi1]-0.06[2pySi1]-0.62[2pzSi1]-0.06[2pxSi1] E( 6)= 0.9049: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 1.0020: +0.49[2pySi0]+0.10[2pzSi0]+0.49[2pxSi0]-0.49[2pySi1]-0.10[2pzSi1]-0.49[2pxSi1] #================================================ # k = (1, 0.5, 0.5): - #================================================ HijR(1,0.5,0.5)= [ -13.55 0 0 0 0 0 -5.908 0] [ 0 -6.52 0 0 0 0 0 -7.508] [ 0 0 -6.52 0 5.908 0 0 0] [ 0 0 0 -6.52 0 -7.508 0 0] [ 0 0 5.908 0 -13.55 0 0 0] [ 0 0 0 -7.508 0 -6.52 0 0] [ -5.908 0 0 0 0 0 -6.52 0] [ 0 -7.508 0 0 0 0 0 -6.52] HijI(1,0.5,0.5)= [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -16.9097: ( 0.6146, 0.0000) ( 0.0000, 0.0000) ( -0.3496, 0.0000) ( 0.0000, 0.0000) ( 0.6147, 0.0000) ( 0.0000, 0.0000) ( 0.3495, 0.0000) ( 0.0000, 0.0000) -16.9097: ( -0.6141, 0.0000) ( 0.0000, 0.0000) ( -0.3499, 0.0000) ( 0.0000, 0.0000) ( 0.6153, 0.0000) ( 0.0000, 0.0000) ( -0.3492, 0.0000) ( 0.0000, 0.0000) -14.0281: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -14.0281: ( 0.0000, 0.0000) ( 0.4999, 0.0000) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.4999, 0.0000) -3.1603: ( 0.3495, 0.0000) ( 0.0000, 0.0000) ( 0.6147, 0.0000) ( 0.0000, 0.0000) ( 0.3496, 0.0000) ( 0.0000, 0.0000) ( -0.6146, 0.0000) ( 0.0000, 0.0000) -3.1603: ( -0.3494, 0.0000) ( 0.0000, 0.0000) ( 0.6149, 0.0000) ( 0.0000, 0.0000) ( 0.3497, 0.0000) ( 0.0000, 0.0000) ( 0.6145, 0.0000) ( 0.0000, 0.0000) 0.9881: ( 0.0000, 0.0000) ( 0.4999, 0.0000) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.4999, 0.0000) 0.9881: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) Molecular orbitals: E( 0)=-16.9097: +0.61[2sSi0]-0.35[2pzSi0]+0.61[2sSi1]+0.35[2pzSi1] E( 1)=-16.9097: -0.61[2sSi0]-0.35[2pzSi0]+0.62[2sSi1]-0.35[2pzSi1] E( 2)=-14.0281: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 3)=-14.0281: +0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]+0.50[2pxSi1] E( 4)= -3.1603: +0.35[2sSi0]+0.61[2pzSi0]+0.35[2sSi1]-0.61[2pzSi1] E( 5)= -3.1603: -0.35[2sSi0]+0.61[2pzSi0]+0.35[2sSi1]+0.61[2pzSi1] E( 6)= 0.9881: +0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]-0.50[2pxSi1] E( 7)= 0.9881: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] #================================================ # k = (0.9, 0.45, 0.45): - #================================================ HijR(0.9,0.45,0.45)= [ -13.55 0 0 0 -0.1905 0 -5.764 0] [ 0 -6.52 0 0 0 0.07349 0 -7.324] [ 0 0 -6.52 0 5.764 0 0.07349 0] [ 0 0 0 -6.52 0 -7.324 0 0.07349] [ -0.1905 0 5.764 0 -13.55 0 0 0] [ 0 0.07349 0 -7.324 0 -6.52 0 0] [ -5.764 0 0.07349 0 0 0 -6.52 0] [ 0 -7.324 0 0.07349 0 0 0 -6.52] HijI(0.9,0.45,0.45)= [ 0 0 0 0 0 0.9129 0 0.9129] [ 0 0 0 0 -0.9129 0 1.16 0] [ 0 0 0 0 0 1.16 0 1.16] [ 0 0 0 0 -0.9129 0 1.16 0] [ 0 0.9129 0 0.9129 0 0 0 0] [ -0.9129 0 -1.16 0 0 0 0 0] [ 0 -1.16 0 -1.16 0 0 0 0] [ -0.9129 0 -1.16 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -16.9861: ( 0.6197, 0.0000) ( 0.0000, 0.0565) ( -0.3311, 0.0000) ( 0.0000, 0.0565) ( 0.6197, 0.0000) ( 0.0000, 0.0565) ( 0.3311, 0.0000) ( 0.0000, 0.0565) -16.8366: ( -0.6094, 0.0000) ( 0.0000, 0.0548) ( -0.3503, 0.0000) ( 0.0000, 0.0548) ( 0.6094, 0.0000) ( 0.0000, -0.0548) ( -0.3503, 0.0000) ( 0.0000, -0.0548) -14.1278: ( 0.0000, 0.0062) ( 0.4878, 0.0000) ( 0.0000, -0.1549) ( 0.4878, 0.0000) ( 0.0000, 0.0062) ( 0.4878, 0.0000) ( 0.0000, 0.1549) ( 0.4878, 0.0000) -13.9179: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -3.3267: ( -0.3587, 0.0000) ( 0.0000, -0.0897) ( 0.5960, 0.0000) ( 0.0000, -0.0897) ( 0.3587, 0.0000) ( 0.0000, 0.0897) ( 0.5960, 0.0000) ( 0.0000, 0.0897) -2.9910: ( 0.3405, 0.0000) ( 0.0000, -0.0940) ( 0.6053, 0.0000) ( 0.0000, -0.0940) ( 0.3405, 0.0000) ( 0.0000, -0.0940) ( -0.6053, 0.0000) ( 0.0000, -0.0940) 0.8779: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) 1.0882: ( 0.0000, -0.0025) ( 0.4888, 0.0000) ( 0.0000, -0.1486) ( 0.4888, 0.0000) ( 0.0000, 0.0025) ( -0.4888, 0.0000) ( 0.0000, -0.1486) ( -0.4888, 0.0000) Molecular orbitals: E( 0)=-16.9861: +0.62[2sSi0]+0.06[2pySi0]-0.33[2pzSi0]+0.06[2pxSi0]+0.62[2sSi1]+0.06[2pySi1]+0.33[2pzSi1]+0.06[2pxSi1] E( 1)=-16.8366: -0.61[2sSi0]+0.05[2pySi0]-0.35[2pzSi0]+0.05[2pxSi0]+0.61[2sSi1]+0.05[2pySi1]-0.35[2pzSi1]+0.05[2pxSi1] E( 2)=-14.1278: +0.49[2pySi0]+0.15[2pzSi0]+0.49[2pxSi0]+0.49[2pySi1]+0.15[2pzSi1]+0.49[2pxSi1] E( 3)=-13.9179: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -3.3267: -0.36[2sSi0]+0.09[2pySi0]+0.60[2pzSi0]+0.09[2pxSi0]+0.36[2sSi1]-0.09[2pySi1]+0.60[2pzSi1]-0.09[2pxSi1] E( 5)= -2.9910: +0.34[2sSi0]+0.09[2pySi0]+0.61[2pzSi0]+0.09[2pxSi0]+0.34[2sSi1]-0.09[2pySi1]-0.61[2pzSi1]-0.09[2pxSi1] E( 6)= 0.8779: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 7)= 1.0882: +0.49[2pySi0]-0.15[2pzSi0]+0.49[2pxSi0]-0.49[2pySi1]+0.15[2pzSi1]-0.49[2pxSi1] #================================================ # k = (0.8, 0.4, 0.4): - #================================================ HijR(0.8,0.4,0.4)= [ -13.55 0 0 0 -0.7435 0 -5.344 0] [ 0 -6.52 0 0 0 0.2868 0 -6.791] [ 0 0 -6.52 0 5.344 0 0.2868 0] [ 0 0 0 -6.52 0 -6.791 0 0.2868] [ -0.7435 0 5.344 0 -13.55 0 0 0] [ 0 0.2868 0 -6.791 0 -6.52 0 0] [ -5.344 0 0.2868 0 0 0 -6.52 0] [ 0 -6.791 0 0.2868 0 0 0 -6.52] HijI(0.8,0.4,0.4)= [ 0 0 0 0 0 1.736 0 1.736] [ 0 0 0 0 -1.736 0 2.207 0] [ 0 0 0 0 0 2.207 0 2.207] [ 0 0 0 0 -1.736 0 2.207 0] [ 0 1.736 0 1.736 0 0 0 0] [ -1.736 0 -2.207 0 0 0 0 0] [ 0 -2.207 0 -2.207 0 0 0 0] [ -1.736 0 -2.207 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -17.2517: ( 0.6309, 0.0000) ( 0.0000, 0.1163) ( -0.2737, 0.0000) ( 0.0000, 0.1163) ( 0.6309, 0.0000) ( 0.0000, 0.1163) ( 0.2737, 0.0000) ( 0.0000, 0.1163) -16.6120: ( -0.5936, 0.0000) ( 0.0000, 0.1089) ( -0.3520, 0.0000) ( 0.0000, 0.1089) ( 0.5936, 0.0000) ( 0.0000, -0.1089) ( -0.3520, 0.0000) ( 0.0000, -0.1089) -14.3083: ( 0.0000, 0.0393) ( 0.4536, 0.0000) ( 0.0000, -0.2949) ( 0.4536, 0.0000) ( 0.0000, 0.0393) ( 0.4536, 0.0000) ( 0.0000, 0.2949) ( 0.4536, 0.0000) -13.5979: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -3.7284: ( -0.3839, 0.0000) ( 0.0000, -0.1501) ( 0.5546, 0.0000) ( 0.0000, -0.1501) ( 0.3839, 0.0000) ( 0.0000, 0.1501) ( 0.5546, 0.0000) ( 0.0000, 0.1501) -2.5648: ( 0.3169, 0.0000) ( 0.0000, -0.1753) ( 0.5815, 0.0000) ( 0.0000, -0.1753) ( 0.3169, 0.0000) ( 0.0000, -0.1753) ( -0.5815, 0.0000) ( 0.0000, -0.1753) 0.5579: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) 1.2851: ( 0.0000, -0.0152) ( 0.4643, 0.0000) ( 0.0000, -0.2618) ( 0.4643, 0.0000) ( 0.0000, 0.0152) ( -0.4643, 0.0000) ( 0.0000, -0.2618) ( -0.4643, 0.0000) Molecular orbitals: E( 0)=-17.2517: +0.63[2sSi0]-0.12[2pySi0]-0.27[2pzSi0]-0.12[2pxSi0]+0.63[2sSi1]+0.12[2pySi1]+0.27[2pzSi1]+0.12[2pxSi1] E( 1)=-16.6120: -0.59[2sSi0]+0.11[2pySi0]-0.35[2pzSi0]+0.11[2pxSi0]+0.59[2sSi1]+0.11[2pySi1]-0.35[2pzSi1]+0.11[2pxSi1] E( 2)=-14.3083: +0.04[2sSi0]+0.45[2pySi0]+0.29[2pzSi0]+0.45[2pxSi0]-0.04[2sSi1]+0.45[2pySi1]+0.29[2pzSi1]+0.45[2pxSi1] E( 3)=-13.5979: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -3.7284: -0.38[2sSi0]+0.15[2pySi0]+0.55[2pzSi0]+0.15[2pxSi0]+0.38[2sSi1]-0.15[2pySi1]+0.55[2pzSi1]-0.15[2pxSi1] E( 5)= -2.5648: +0.32[2sSi0]+0.18[2pySi0]+0.58[2pzSi0]+0.18[2pxSi0]+0.32[2sSi1]-0.18[2pySi1]-0.58[2pzSi1]-0.18[2pxSi1] E( 6)= 0.5579: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 7)= 1.2851: -0.02[2sSi0]+0.46[2pySi0]-0.26[2pzSi0]+0.46[2pxSi0]-0.02[2sSi1]-0.46[2pySi1]+0.26[2pzSi1]-0.46[2pxSi1] #================================================ # k = (0.7, 0.35, 0.35): - #================================================ HijR(0.7,0.35,0.35)= [ -13.55 0 0 0 -1.605 0 -4.69 0] [ 0 -6.52 0 0 0 0.619 0 -5.961] [ 0 0 -6.52 0 4.69 0 0.619 0] [ 0 0 0 -6.52 0 -5.961 0 0.619] [ -1.605 0 4.69 0 -13.55 0 0 0] [ 0 0.619 0 -5.961 0 -6.52 0 0] [ -4.69 0 0.619 0 0 0 -6.52 0] [ 0 -5.961 0 0.619 0 0 0 -6.52] HijI(0.7,0.35,0.35)= [ 0 0 0 0 0 2.39 0 2.39] [ 0 0 0 0 -2.39 0 3.037 0] [ 0 0 0 0 0 3.037 0 3.037] [ 0 0 0 0 -2.39 0 3.037 0] [ 0 2.39 0 2.39 0 0 0 0] [ -2.39 0 -3.037 0 0 0 0 0] [ 0 -3.037 0 -3.037 0 0 0 0] [ -2.39 0 -3.037 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -17.7557: ( 0.6413, 0.0000) ( 0.0000, 0.1617) ( -0.1908, 0.0000) ( 0.0000, 0.1617) ( 0.6413, 0.0000) ( 0.0000, 0.1617) ( 0.1908, 0.0000) ( 0.0000, 0.1617) -16.2216: ( -0.5682, 0.0000) ( 0.0000, 0.1616) ( -0.3534, 0.0000) ( 0.0000, 0.1616) ( 0.5682, 0.0000) ( 0.0000, -0.1616) ( -0.3534, 0.0000) ( 0.0000, -0.1616) -14.3373: ( 0.0000, 0.0865) ( 0.4076, 0.0000) ( 0.0000, -0.4003) ( 0.4076, 0.0000) ( 0.0000, 0.0865) ( 0.4076, 0.0000) ( 0.0000, 0.4003) ( 0.4076, 0.0000) -13.0996: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -4.1920: ( -0.4192, 0.0000) ( 0.0000, -0.1805) ( 0.5090, 0.0000) ( 0.0000, -0.1805) ( 0.4192, 0.0000) ( 0.0000, 0.1805) ( 0.5090, 0.0000) ( 0.0000, 0.1805) -2.0625: ( 0.2850, 0.0000) ( 0.0000, -0.2402) ( 0.5508, 0.0000) ( 0.0000, -0.2402) ( 0.2850, 0.0000) ( 0.0000, -0.2402) ( -0.5508, 0.0000) ( 0.0000, -0.2402) 0.0596: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) 1.3890: ( 0.0000, -0.0370) ( 0.4374, 0.0000) ( 0.0000, -0.3407) ( 0.4374, 0.0000) ( 0.0000, 0.0370) ( -0.4374, 0.0000) ( 0.0000, -0.3407) ( -0.4374, 0.0000) Molecular orbitals: E( 0)=-17.7557: +0.64[2sSi0]-0.16[2pySi0]-0.19[2pzSi0]-0.16[2pxSi0]+0.64[2sSi1]+0.16[2pySi1]+0.19[2pzSi1]+0.16[2pxSi1] E( 1)=-16.2216: -0.57[2sSi0]+0.16[2pySi0]-0.35[2pzSi0]+0.16[2pxSi0]+0.57[2sSi1]+0.16[2pySi1]-0.35[2pzSi1]+0.16[2pxSi1] E( 2)=-14.3373: +0.09[2sSi0]+0.41[2pySi0]+0.40[2pzSi0]+0.41[2pxSi0]-0.09[2sSi1]+0.41[2pySi1]+0.40[2pzSi1]+0.41[2pxSi1] E( 3)=-13.0996: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -4.1920: -0.42[2sSi0]+0.18[2pySi0]+0.51[2pzSi0]+0.18[2pxSi0]+0.42[2sSi1]-0.18[2pySi1]+0.51[2pzSi1]-0.18[2pxSi1] E( 5)= -2.0625: +0.29[2sSi0]+0.24[2pySi0]+0.55[2pzSi0]+0.24[2pxSi0]+0.29[2sSi1]-0.24[2pySi1]-0.55[2pzSi1]-0.24[2pxSi1] E( 6)= 0.0596: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 7)= 1.3890: -0.04[2sSi0]+0.44[2pySi0]-0.34[2pzSi0]+0.44[2pxSi0]-0.04[2sSi1]-0.44[2pySi1]+0.34[2pzSi1]-0.44[2pxSi1] #================================================ # k = (0.6, 0.3, 0.3): - #================================================ HijR(0.6,0.3,0.3)= [ -13.55 0 0 0 -2.69 0 -3.867 0] [ 0 -6.52 0 0 0 1.038 0 -4.914] [ 0 0 -6.52 0 3.867 0 1.038 0] [ 0 0 0 -6.52 0 -4.914 0 1.038] [ -2.69 0 3.867 0 -13.55 0 0 0] [ 0 1.038 0 -4.914 0 -6.52 0 0] [ -3.867 0 1.038 0 0 0 -6.52 0] [ 0 -4.914 0 1.038 0 0 0 -6.52] HijI(0.6,0.3,0.3)= [ 0 0 0 0 0 2.81 0 2.81] [ 0 0 0 0 -2.81 0 3.57 0] [ 0 0 0 0 0 3.57 0 3.57] [ 0 0 0 0 -2.81 0 3.57 0] [ 0 2.81 0 2.81 0 0 0 0] [ -2.81 0 -3.57 0 0 0 0 0] [ 0 -3.57 0 -3.57 0 0 0 0] [ -2.81 0 -3.57 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -18.4460: ( 0.6516, 0.0000) ( 0.0000, 0.1760) ( -0.1160, 0.0000) ( 0.0000, 0.1760) ( 0.6516, 0.0000) ( 0.0000, 0.1760) ( 0.1160, 0.0000) ( 0.0000, 0.1760) -15.6437: ( -0.5344, 0.0000) ( 0.0000, 0.2123) ( -0.3526, 0.0000) ( 0.0000, 0.2123) ( 0.5344, 0.0000) ( 0.0000, -0.2123) ( -0.3526, 0.0000) ( 0.0000, -0.2123) -14.0852: ( -0.1143, 0.0000) ( 0.0000, 0.3660) ( 0.4681, 0.0000) ( 0.0000, 0.3660) ( -0.1143, 0.0000) ( 0.0000, 0.3660) ( -0.4681, 0.0000) ( 0.0000, 0.3660) -12.4717: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -4.5987: ( -0.4588, 0.0000) ( 0.0000, -0.1908) ( 0.4655, 0.0000) ( 0.0000, -0.1908) ( 0.4588, 0.0000) ( 0.0000, 0.1908) ( 0.4655, 0.0000) ( 0.0000, 0.1908) -1.6630: ( 0.2496, 0.0000) ( 0.0000, -0.2917) ( 0.5172, 0.0000) ( 0.0000, -0.2917) ( 0.2496, 0.0000) ( 0.0000, -0.2917) ( -0.5172, 0.0000) ( 0.0000, -0.2917) -0.5683: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) 1.2566: ( 0.0000, -0.0631) ( 0.4105, 0.0000) ( 0.0000, -0.3988) ( 0.4105, 0.0000) ( 0.0000, 0.0631) ( -0.4105, 0.0000) ( 0.0000, -0.3988) ( -0.4105, 0.0000) Molecular orbitals: E( 0)=-18.4460: +0.65[2sSi0]-0.18[2pySi0]-0.12[2pzSi0]-0.18[2pxSi0]+0.65[2sSi1]+0.18[2pySi1]+0.12[2pzSi1]+0.18[2pxSi1] E( 1)=-15.6437: -0.53[2sSi0]+0.21[2pySi0]-0.35[2pzSi0]+0.21[2pxSi0]+0.53[2sSi1]+0.21[2pySi1]-0.35[2pzSi1]+0.21[2pxSi1] E( 2)=-14.0852: -0.11[2sSi0]+0.37[2pySi0]+0.47[2pzSi0]+0.37[2pxSi0]-0.11[2sSi1]+0.37[2pySi1]-0.47[2pzSi1]+0.37[2pxSi1] E( 3)=-12.4717: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -4.5987: -0.46[2sSi0]+0.19[2pySi0]+0.47[2pzSi0]+0.19[2pxSi0]+0.46[2sSi1]-0.19[2pySi1]+0.47[2pzSi1]-0.19[2pxSi1] E( 5)= -1.6630: +0.25[2sSi0]+0.29[2pySi0]+0.52[2pzSi0]+0.29[2pxSi0]+0.25[2sSi1]-0.29[2pySi1]-0.52[2pzSi1]-0.29[2pxSi1] E( 6)= -0.5683: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 1.2566: -0.06[2sSi0]+0.41[2pySi0]-0.40[2pzSi0]+0.41[2pxSi0]-0.06[2sSi1]-0.41[2pySi1]+0.40[2pzSi1]-0.41[2pxSi1] #================================================ # k = (0.5, 0.25, 0.25): - #================================================ HijR(0.5,0.25,0.25)= [ -13.55 0 0 0 -3.893 0 -2.954 0] [ 0 -6.52 0 0 0 1.502 0 -3.754] [ 0 0 -6.52 0 2.954 0 1.502 0] [ 0 0 0 -6.52 0 -3.754 0 1.502] [ -3.893 0 2.954 0 -13.55 0 0 0] [ 0 1.502 0 -3.754 0 -6.52 0 0] [ -2.954 0 1.502 0 0 0 -6.52 0] [ 0 -3.754 0 1.502 0 0 0 -6.52] HijI(0.5,0.25,0.25)= [ 0 0 0 0 0 2.954 0 2.954] [ 0 0 0 0 -2.954 0 3.754 0] [ 0 0 0 0 0 3.754 0 3.754] [ 0 0 0 0 -2.954 0 3.754 0] [ 0 2.954 0 2.954 0 0 0 0] [ -2.954 0 -3.754 0 0 0 0 0] [ 0 -3.754 0 -3.754 0 0 0 0] [ -2.954 0 -3.754 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -19.1979: ( 0.6644, 0.0000) ( 0.0000, 0.1649) ( -0.0648, 0.0000) ( 0.0000, 0.1649) ( 0.6644, 0.0000) ( 0.0000, 0.1649) ( 0.0648, 0.0000) ( 0.0000, 0.1649) -14.8568: ( -0.4935, 0.0000) ( 0.0000, 0.2607) ( -0.3472, 0.0000) ( 0.0000, 0.2607) ( 0.4935, 0.0000) ( 0.0000, -0.2607) ( -0.3472, 0.0000) ( 0.0000, -0.2607) -13.5466: ( -0.1152, 0.0000) ( 0.0000, 0.3332) ( 0.5144, 0.0000) ( 0.0000, 0.3332) ( -0.1152, 0.0000) ( 0.0000, 0.3332) ( -0.5144, 0.0000) ( 0.0000, 0.3332) -11.7757: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -4.8989: ( -0.4984, 0.0000) ( 0.0000, -0.1894) ( 0.4241, 0.0000) ( 0.0000, -0.1894) ( 0.4984, 0.0000) ( 0.0000, 0.1894) ( 0.4241, 0.0000) ( 0.0000, 0.1894) -1.4927: ( 0.2129, 0.0000) ( 0.0000, -0.3343) ( 0.4808, 0.0000) ( 0.0000, -0.3343) ( 0.2129, 0.0000) ( 0.0000, -0.3343) ( -0.4808, 0.0000) ( 0.0000, -0.3343) -1.2643: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) 0.8129: ( 0.0897, 0.0000) ( 0.0000, 0.3823) ( 0.4468, 0.0000) ( 0.0000, 0.3823) ( -0.0897, 0.0000) ( 0.0000, -0.3823) ( 0.4468, 0.0000) ( 0.0000, -0.3823) Molecular orbitals: E( 0)=-19.1979: +0.66[2sSi0]-0.16[2pySi0]-0.06[2pzSi0]-0.16[2pxSi0]+0.66[2sSi1]+0.16[2pySi1]+0.06[2pzSi1]+0.16[2pxSi1] E( 1)=-14.8568: -0.49[2sSi0]+0.26[2pySi0]-0.35[2pzSi0]+0.26[2pxSi0]+0.49[2sSi1]+0.26[2pySi1]-0.35[2pzSi1]+0.26[2pxSi1] E( 2)=-13.5466: -0.12[2sSi0]+0.33[2pySi0]+0.51[2pzSi0]+0.33[2pxSi0]-0.12[2sSi1]-0.33[2pySi1]-0.51[2pzSi1]-0.33[2pxSi1] E( 3)=-11.7757: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -4.8989: -0.50[2sSi0]-0.19[2pySi0]+0.42[2pzSi0]-0.19[2pxSi0]+0.50[2sSi1]-0.19[2pySi1]+0.42[2pzSi1]-0.19[2pxSi1] E( 5)= -1.4927: +0.21[2sSi0]+0.33[2pySi0]+0.48[2pzSi0]+0.33[2pxSi0]+0.21[2sSi1]+0.33[2pySi1]-0.48[2pzSi1]+0.33[2pxSi1] E( 6)= -1.2643: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 7)= 0.8129: +0.09[2sSi0]+0.38[2pySi0]+0.45[2pzSi0]+0.38[2pxSi0]-0.09[2sSi1]-0.38[2pySi1]+0.45[2pzSi1]-0.38[2pxSi1] #================================================ # k = (0.4, 0.2, 0.2): - #================================================ HijR(0.4,0.2,0.2)= [ -13.55 0 0 0 -5.096 0 -2.041 0] [ 0 -6.52 0 0 0 1.966 0 -2.594] [ 0 0 -6.52 0 2.041 0 1.966 0] [ 0 0 0 -6.52 0 -2.594 0 1.966] [ -5.096 0 2.041 0 -13.55 0 0 0] [ 0 1.966 0 -2.594 0 -6.52 0 0] [ -2.041 0 1.966 0 0 0 -6.52 0] [ 0 -2.594 0 1.966 0 0 0 -6.52] HijI(0.4,0.2,0.2)= [ 0 0 0 0 0 2.81 0 2.81] [ 0 0 0 0 -2.81 0 3.57 0] [ 0 0 0 0 0 3.57 0 3.57] [ 0 0 0 0 -2.81 0 3.57 0] [ 0 2.81 0 2.81 0 0 0 0] [ -2.81 0 -3.57 0 0 0 0 0] [ 0 -3.57 0 -3.57 0 0 0 0] [ -2.81 0 -3.57 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -19.9068: ( 0.6780, 0.0000) ( 0.0000, 0.1399) ( -0.0337, 0.0000) ( 0.0000, 0.1399) ( 0.6780, 0.0000) ( 0.0000, 0.1399) ( 0.0337, 0.0000) ( 0.0000, 0.1399) -13.8515: ( -0.4464, 0.0000) ( 0.0000, 0.3074) ( -0.3341, 0.0000) ( 0.0000, 0.3074) ( 0.4464, 0.0000) ( 0.0000, -0.3074) ( -0.3341, 0.0000) ( 0.0000, -0.3074) -12.7590: ( -0.0976, 0.0000) ( 0.0000, 0.3034) ( 0.5535, 0.0000) ( 0.0000, 0.3034) ( -0.0976, 0.0000) ( 0.0000, 0.3034) ( -0.5535, 0.0000) ( 0.0000, 0.3034) -11.0796: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -5.0942: ( -0.5366, 0.0000) ( 0.0000, -0.1822) ( 0.3816, 0.0000) ( 0.0000, -0.1822) ( 0.5366, 0.0000) ( 0.0000, 0.1822) ( 0.3816, 0.0000) ( 0.0000, 0.1822) -1.9604: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -1.6143: ( -0.1753, 0.0000) ( 0.0000, 0.3720) ( -0.4387, 0.0000) ( 0.0000, 0.3720) ( -0.1753, 0.0000) ( 0.0000, 0.3720) ( 0.4387, 0.0000) ( 0.0000, 0.3720) 0.0458: ( 0.1128, 0.0000) ( 0.0000, 0.3497) ( 0.4927, 0.0000) ( 0.0000, 0.3497) ( -0.1128, 0.0000) ( 0.0000, -0.3497) ( 0.4927, 0.0000) ( 0.0000, -0.3497) Molecular orbitals: E( 0)=-19.9068: +0.68[2sSi0]-0.14[2pySi0]-0.03[2pzSi0]-0.14[2pxSi0]+0.68[2sSi1]+0.14[2pySi1]+0.03[2pzSi1]+0.14[2pxSi1] E( 1)=-13.8515: -0.45[2sSi0]+0.31[2pySi0]-0.33[2pzSi0]+0.31[2pxSi0]+0.45[2sSi1]+0.31[2pySi1]-0.33[2pzSi1]+0.31[2pxSi1] E( 2)=-12.7590: -0.10[2sSi0]+0.30[2pySi0]+0.55[2pzSi0]+0.30[2pxSi0]-0.10[2sSi1]-0.30[2pySi1]-0.55[2pzSi1]-0.30[2pxSi1] E( 3)=-11.0796: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -5.0942: -0.54[2sSi0]-0.18[2pySi0]+0.38[2pzSi0]-0.18[2pxSi0]+0.54[2sSi1]-0.18[2pySi1]+0.38[2pzSi1]-0.18[2pxSi1] E( 5)= -1.9604: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 6)= -1.6143: -0.18[2sSi0]+0.37[2pySi0]-0.44[2pzSi0]+0.37[2pxSi0]-0.18[2sSi1]+0.37[2pySi1]+0.44[2pzSi1]+0.37[2pxSi1] E( 7)= 0.0458: +0.11[2sSi0]-0.35[2pySi0]+0.49[2pzSi0]-0.35[2pxSi0]-0.11[2sSi1]-0.35[2pySi1]+0.49[2pzSi1]-0.35[2pxSi1] #================================================ # k = (0.3, 0.15, 0.15): - #================================================ HijR(0.3,0.15,0.15)= [ -13.55 0 0 0 -6.181 0 -1.218 0] [ 0 -6.52 0 0 0 2.384 0 -1.547] [ 0 0 -6.52 0 1.218 0 2.384 0] [ 0 0 0 -6.52 0 -1.547 0 2.384] [ -6.181 0 1.218 0 -13.55 0 0 0] [ 0 2.384 0 -1.547 0 -6.52 0 0] [ -1.218 0 2.384 0 0 0 -6.52 0] [ 0 -1.547 0 2.384 0 0 0 -6.52] HijI(0.3,0.15,0.15)= [ 0 0 0 0 0 2.39 0 2.39] [ 0 0 0 0 -2.39 0 3.037 0] [ 0 0 0 0 0 3.037 0 3.037] [ 0 0 0 0 -2.39 0 3.037 0] [ 0 2.39 0 2.39 0 0 0 0] [ -2.39 0 -3.037 0 0 0 0 0] [ 0 -3.037 0 -3.037 0 0 0 0] [ -2.39 0 -3.037 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -20.5075: ( 0.6902, 0.0000) ( 0.0000, 0.1080) ( -0.0159, 0.0000) ( 0.0000, 0.1080) ( 0.6902, 0.0000) ( 0.0000, 0.1080) ( 0.0159, 0.0000) ( 0.0000, 0.1080) -12.6486: ( -0.3919, 0.0000) ( 0.0000, 0.3543) ( -0.3088, 0.0000) ( 0.0000, 0.3543) ( 0.3919, 0.0000) ( 0.0000, -0.3543) ( -0.3088, 0.0000) ( 0.0000, -0.3543) -11.7887: ( -0.0701, 0.0000) ( 0.0000, 0.2676) ( 0.5932, 0.0000) ( 0.0000, 0.2676) ( -0.0701, 0.0000) ( 0.0000, 0.2676) ( -0.5932, 0.0000) ( 0.0000, 0.2676) -10.4517: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -5.2214: ( -0.5749, 0.0000) ( 0.0000, -0.1742) ( 0.3299, 0.0000) ( 0.0000, -0.1742) ( 0.5749, 0.0000) ( 0.0000, 0.1742) ( 0.3299, 0.0000) ( 0.0000, 0.1742) -2.5883: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -2.0227: ( 0.0000, 0.1367) ( 0.4083, 0.0000) ( 0.0000, 0.3846) ( 0.4083, 0.0000) ( 0.0000, 0.1367) ( 0.4083, 0.0000) ( 0.0000, -0.3846) ( 0.4083, 0.0000) -0.9912: ( 0.1261, 0.0000) ( 0.0000, 0.3068) ( 0.5439, 0.0000) ( 0.0000, 0.3068) ( -0.1261, 0.0000) ( 0.0000, -0.3068) ( 0.5439, 0.0000) ( 0.0000, -0.3068) Molecular orbitals: E( 0)=-20.5075: +0.69[2sSi0]-0.11[2pySi0]-0.02[2pzSi0]-0.11[2pxSi0]+0.69[2sSi1]+0.11[2pySi1]+0.02[2pzSi1]+0.11[2pxSi1] E( 1)=-12.6486: -0.39[2sSi0]+0.35[2pySi0]-0.31[2pzSi0]+0.35[2pxSi0]+0.39[2sSi1]+0.35[2pySi1]-0.31[2pzSi1]+0.35[2pxSi1] E( 2)=-11.7887: -0.07[2sSi0]+0.27[2pySi0]+0.59[2pzSi0]+0.27[2pxSi0]-0.07[2sSi1]-0.27[2pySi1]-0.59[2pzSi1]-0.27[2pxSi1] E( 3)=-10.4517: +0.50[2pySi0]-0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 4)= -5.2214: -0.57[2sSi0]-0.17[2pySi0]+0.33[2pzSi0]-0.17[2pxSi0]+0.57[2sSi1]-0.17[2pySi1]+0.33[2pzSi1]-0.17[2pxSi1] E( 5)= -2.5883: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 6)= -2.0227: +0.14[2sSi0]+0.41[2pySi0]+0.38[2pzSi0]+0.41[2pxSi0]+0.14[2sSi1]+0.41[2pySi1]+0.38[2pzSi1]+0.41[2pxSi1] E( 7)= -0.9912: +0.13[2sSi0]-0.31[2pySi0]+0.54[2pzSi0]-0.31[2pxSi0]-0.13[2sSi1]-0.31[2pySi1]+0.54[2pzSi1]-0.31[2pxSi1] #================================================ # k = (0.2, 0.1, 0.1): - #================================================ HijR(0.2,0.1,0.1)= [ -13.55 0 0 0 -7.043 0 -0.5642 0] [ 0 -6.52 0 0 0 2.716 0 -0.717] [ 0 0 -6.52 0 0.5642 0 2.716 0] [ 0 0 0 -6.52 0 -0.717 0 2.716] [ -7.043 0 0.5642 0 -13.55 0 0 0] [ 0 2.716 0 -0.717 0 -6.52 0 0] [ -0.5642 0 2.716 0 0 0 -6.52 0] [ 0 -0.717 0 2.716 0 0 0 -6.52] HijI(0.2,0.1,0.1)= [ 0 0 0 0 0 1.736 0 1.736] [ 0 0 0 0 -1.736 0 2.207 0] [ 0 0 0 0 0 2.207 0 2.207] [ 0 0 0 0 -1.736 0 2.207 0] [ 0 1.736 0 1.736 0 0 0 0] [ -1.736 0 -2.207 0 0 0 0 0] [ 0 -2.207 0 -2.207 0 0 0 0] [ -1.736 0 -2.207 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -20.9603: ( 0.6995, 0.0000) ( 0.0000, 0.0731) ( -0.0062, 0.0000) ( 0.0000, 0.0731) ( 0.6995, 0.0000) ( 0.0000, 0.0731) ( 0.0062, 0.0000) ( 0.0000, 0.0731) -11.3277: ( 0.0000, -0.3222) ( -0.4048, 0.0000) ( 0.0000, -0.2616) ( -0.4048, 0.0000) ( 0.0000, 0.3222) ( 0.4048, 0.0000) ( 0.0000, -0.2616) ( 0.4048, 0.0000) -10.7570: ( -0.0392, 0.0000) ( 0.0000, 0.2146) ( 0.6374, 0.0000) ( 0.0000, 0.2146) ( -0.0392, 0.0000) ( 0.0000, 0.2146) ( -0.6374, 0.0000) ( 0.0000, 0.2146) -9.9534: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -5.3489: ( -0.6190, 0.0000) ( 0.0000, -0.1661) ( 0.2484, 0.0000) ( 0.0000, -0.1661) ( 0.6190, 0.0000) ( 0.0000, 0.1661) ( 0.2484, 0.0000) ( 0.0000, 0.1661) -3.0866: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -2.6323: ( 0.0000, 0.0958) ( 0.4456, 0.0000) ( 0.0000, 0.3060) ( 0.4456, 0.0000) ( 0.0000, 0.0958) ( 0.4456, 0.0000) ( 0.0000, -0.3060) ( 0.4456, 0.0000) -2.1537: ( 0.1142, 0.0000) ( 0.0000, 0.2420) ( 0.6082, 0.0000) ( 0.0000, 0.2420) ( -0.1142, 0.0000) ( 0.0000, -0.2420) ( 0.6082, 0.0000) ( 0.0000, -0.2420) Molecular orbitals: E( 0)=-20.9603: +0.70[2sSi0]-0.07[2pySi0]-0.07[2pxSi0]+0.70[2sSi1]+0.07[2pySi1]+0.07[2pxSi1] E( 1)=-11.3277: -0.32[2sSi0]-0.40[2pySi0]+0.26[2pzSi0]-0.40[2pxSi0]+0.32[2sSi1]+0.40[2pySi1]-0.26[2pzSi1]+0.40[2pxSi1] E( 2)=-10.7570: -0.04[2sSi0]+0.21[2pySi0]+0.64[2pzSi0]+0.21[2pxSi0]-0.04[2sSi1]-0.21[2pySi1]-0.64[2pzSi1]-0.21[2pxSi1] E( 3)= -9.9534: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -5.3489: -0.62[2sSi0]-0.17[2pySi0]+0.25[2pzSi0]-0.17[2pxSi0]+0.62[2sSi1]-0.17[2pySi1]+0.25[2pzSi1]-0.17[2pxSi1] E( 5)= -3.0866: -0.50[2pySi0]+0.50[2pxSi0]-0.50[2pySi1]+0.50[2pxSi1] E( 6)= -2.6323: +0.10[2sSi0]+0.45[2pySi0]+0.31[2pzSi0]+0.45[2pxSi0]-0.10[2sSi1]+0.45[2pySi1]+0.31[2pzSi1]+0.45[2pxSi1] E( 7)= -2.1537: +0.11[2sSi0]-0.24[2pySi0]+0.61[2pzSi0]-0.24[2pxSi0]-0.11[2sSi1]-0.24[2pySi1]+0.61[2pzSi1]-0.24[2pxSi1] #================================================ # k = (0.1, 0.05, 0.05): - #================================================ HijR(0.1,0.05,0.05)= [ -13.55 0 0 0 -7.596 0 -0.1446 0] [ 0 -6.52 0 0 0 2.93 0 -0.1837] [ 0 0 -6.52 0 0.1446 0 2.93 0] [ 0 0 0 -6.52 0 -0.1837 0 2.93] [ -7.596 0 0.1446 0 -13.55 0 0 0] [ 0 2.93 0 -0.1837 0 -6.52 0 0] [ -0.1446 0 2.93 0 0 0 -6.52 0] [ 0 -0.1837 0 2.93 0 0 0 -6.52] HijI(0.1,0.05,0.05)= [ 0 0 0 0 0 0.9129 0 0.9129] [ 0 0 0 0 -0.9129 0 1.16 0] [ 0 0 0 0 0 1.16 0 1.16] [ 0 0 0 0 -0.9129 0 1.16 0] [ 0 0.9129 0 0.9129 0 0 0 0] [ -0.9129 0 -1.16 0 0 0 0 0] [ 0 -1.16 0 -1.16 0 0 0 0] [ -0.9129 0 -1.16 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -21.2411: ( 0.7052, 0.0000) ( 0.0000, 0.0368) ( -0.0014, 0.0000) ( 0.0000, 0.0368) ( 0.7052, 0.0000) ( 0.0000, 0.0368) ( 0.0014, 0.0000) ( 0.0000, 0.0368) -10.1041: ( 0.0000, -0.2093) ( -0.4623, 0.0000) ( 0.0000, -0.1693) ( -0.4623, 0.0000) ( 0.0000, 0.2093) ( 0.4623, 0.0000) ( 0.0000, -0.1693) ( 0.4623, 0.0000) -9.8865: ( -0.0120, 0.0000) ( 0.0000, 0.1279) ( 0.6835, 0.0000) ( 0.0000, 0.1279) ( -0.0120, 0.0000) ( 0.0000, 0.1279) ( -0.6835, 0.0000) ( 0.0000, 0.1279) -9.6335: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -5.5711: ( -0.6733, 0.0000) ( 0.0000, -0.1329) ( 0.1065, 0.0000) ( 0.0000, -0.1329) ( 0.6733, 0.0000) ( 0.0000, 0.1329) ( 0.1065, 0.0000) ( 0.0000, 0.1329) -3.4065: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -3.2417: ( 0.0000, 0.0506) ( 0.4820, 0.0000) ( 0.0000, 0.1813) ( 0.4820, 0.0000) ( 0.0000, 0.0506) ( 0.4820, 0.0000) ( 0.0000, -0.1813) ( 0.4820, 0.0000) -3.1354: ( 0.0535, 0.0000) ( 0.0000, 0.1363) ( 0.6782, 0.0000) ( 0.0000, 0.1363) ( -0.0535, 0.0000) ( 0.0000, -0.1363) ( 0.6782, 0.0000) ( 0.0000, -0.1363) Molecular orbitals: E( 0)=-21.2411: +0.71[2sSi0]-0.04[2pySi0]-0.04[2pxSi0]+0.71[2sSi1]+0.04[2pySi1]+0.04[2pxSi1] E( 1)=-10.1041: -0.21[2sSi0]-0.46[2pySi0]+0.17[2pzSi0]-0.46[2pxSi0]+0.21[2sSi1]+0.46[2pySi1]-0.17[2pzSi1]+0.46[2pxSi1] E( 2)= -9.8865: -0.01[2sSi0]+0.13[2pySi0]+0.68[2pzSi0]+0.13[2pxSi0]-0.01[2sSi1]-0.13[2pySi1]-0.68[2pzSi1]-0.13[2pxSi1] E( 3)= -9.6335: -0.50[2pySi0]+0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 4)= -5.5711: -0.67[2sSi0]-0.13[2pySi0]+0.11[2pzSi0]-0.13[2pxSi0]+0.67[2sSi1]-0.13[2pySi1]+0.11[2pzSi1]-0.13[2pxSi1] E( 5)= -3.4065: +0.50[2pySi0]-0.50[2pxSi0]+0.50[2pySi1]-0.50[2pxSi1] E( 6)= -3.2417: +0.05[2sSi0]+0.48[2pySi0]+0.18[2pzSi0]+0.48[2pxSi0]-0.05[2sSi1]+0.48[2pySi1]+0.18[2pzSi1]+0.48[2pxSi1] E( 7)= -3.1354: +0.05[2sSi0]-0.14[2pySi0]+0.68[2pzSi0]-0.14[2pxSi0]-0.05[2sSi1]-0.14[2pySi1]+0.68[2pzSi1]-0.14[2pxSi1] #================================================ # k = (0.000000, 0.000000, 0.000000): - #================================================ HijR(0.000000,0.000000,0.000000)= [ -13.55 0 0 0 -7.786 0 0 0] [ 0 -6.52 0 0 0 3.003 0 0] [ 0 0 -6.52 0 0 0 3.003 0] [ 0 0 0 -6.52 0 0 0 3.003] [ -7.786 0 0 0 -13.55 0 0 0] [ 0 3.003 0 0 0 -6.52 0 0] [ 0 0 3.003 0 0 0 -6.52 0] [ 0 0 0 3.003 0 0 0 -6.52] HijI(0.000000,0.000000,0.000000)= [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] [ 0 0 0 0 0 0 0 0] E (eV): Cij 0:Si2s 0:Si2py 0:Si2pz 0:Si2px 1:Si2s 1:Si2py 1:Si2pz 1:Si2px -21.3362: ( 0.7071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.7071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) -9.5232: ( 0.0000, 0.0000) ( 0.2816, 0.0000) ( 0.2957, 0.0000) ( -0.5773, 0.0000) ( 0.0000, 0.0000) ( -0.2816, 0.0000) ( -0.2957, 0.0000) ( 0.5773, 0.0000) -9.5232: ( 0.0000, 0.0000) ( -0.3803, 0.0000) ( -0.1859, 0.0000) ( 0.5664, 0.0000) ( 0.0000, 0.0000) ( 0.3803, 0.0000) ( 0.1859, 0.0000) ( -0.5664, 0.0000) -9.5232: ( 0.0000, 0.0000) ( -0.4083, 0.0000) ( -0.4083, 0.0000) ( -0.4081, 0.0000) ( 0.0000, 0.0000) ( 0.4083, 0.0000) ( 0.4083, 0.0000) ( 0.4081, 0.0000) -5.7638: ( -0.7071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.7071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) -3.5168: ( 0.0000, 0.0000) ( 0.4083, 0.0000) ( 0.4082, 0.0000) ( 0.4083, 0.0000) ( 0.0000, 0.0000) ( 0.4083, 0.0000) ( 0.4082, 0.0000) ( 0.4083, 0.0000) -3.5168: ( 0.0000, 0.0000) ( -0.2774, 0.0000) ( 0.5772, 0.0000) ( -0.2998, 0.0000) ( 0.0000, 0.0000) ( -0.2774, 0.0000) ( 0.5772, 0.0000) ( -0.2998, 0.0000) -3.5168: ( 0.0000, 0.0000) ( 0.5065, 0.0000) ( -0.0127, 0.0000) ( -0.4932, 0.0000) ( 0.0000, 0.0000) ( 0.5065, 0.0000) ( -0.0127, 0.0000) ( -0.4932, 0.0000) Molecular orbitals: E( 0)=-21.3362: +0.71[2sSi0]+0.71[2sSi1] E( 1)= -9.5232: +0.28[2pySi0]+0.30[2pzSi0]-0.58[2pxSi0]-0.28[2pySi1]-0.30[2pzSi1]+0.58[2pxSi1] E( 2)= -9.5232: -0.38[2pySi0]-0.19[2pzSi0]+0.57[2pxSi0]+0.38[2pySi1]+0.19[2pzSi1]-0.57[2pxSi1] E( 3)= -9.5232: -0.41[2pySi0]-0.41[2pzSi0]-0.41[2pxSi0]+0.41[2pySi1]+0.41[2pzSi1]+0.41[2pxSi1] E( 4)= -5.7638: -0.71[2sSi0]+0.71[2sSi1] E( 5)= -3.5168: +0.41[2pySi0]+0.41[2pzSi0]+0.41[2pxSi0]+0.41[2pySi1]+0.41[2pzSi1]+0.41[2pxSi1] E( 6)= -3.5168: -0.28[2pySi0]+0.58[2pzSi0]-0.30[2pxSi0]-0.28[2pySi1]+0.58[2pzSi1]-0.30[2pxSi1] E( 7)= -3.5168: +0.51[2pySi0]-0.01[2pzSi0]-0.49[2pxSi0]+0.51[2pySi1]-0.01[2pzSi1]-0.49[2pxSi1]