#==========================================# # Harrison's Tight-Binding # #==========================================# # Control parameters CrystalName : Ge CIFFile : Ge.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 [Ge.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:5.6577, 5.6577, 5.6577, 90., 90., 90. CrystalName: cell: 4.000598 4.000598 4.000598 60.000000 60.000000 60.000000 Vectors: ( 2.828850 2.828850 0.000000) ( 0.000000 2.828850 2.828850) ( 2.828850 0.000000 2.828850) nAtomType: 1 #1: Ge : Ge [32.00000] () (72.61) nTotalExpandedAtomSite: 2 Ge1 (Ge)[#1]: (0, 0, 0) [1.] Ge2 (Ge)[#1]: (0.25, 0.25, 0.25) [1.] # Electronic parameters 0: Ge kF=1.74 rc=0.54 n l m [orbname]: E0 [eV] 3 0 0 [3s]: -14.38 3 1 -1 [3py]: -6.36 3 1 0 [3pz]: -6.36 3 1 1 [3px]: -6.36 # Hij information nOrbitals: 8 0: iSite=0 Ge 3s 1: iSite=0 Ge 3py 2: iSite=0 Ge 3pz 3: iSite=0 Ge 3px 4: iSite=1 Ge 3s 5: iSite=1 Ge 3py 6: iSite=1 Ge 3pz 7: iSite=1 Ge 3px # 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)= [ -14.38 0 0 0 -2.514 -1.907 -1.907 -1.907] [ 0 -6.36 0 0 1.907 0.9696 -2.424 -2.424] [ 0 0 -6.36 0 1.907 -2.424 0.9696 -2.424] [ 0 0 0 -6.36 1.907 -2.424 -2.424 0.9696] [ -2.514 1.907 1.907 1.907 -14.38 0 0 0] [ -1.907 0.9696 -2.424 -2.424 0 -6.36 0 0] [ -1.907 -2.424 0.9696 -2.424 0 0 -6.36 0] [ -1.907 -2.424 -2.424 0.9696 0 0 0 -6.36] HijI(0.5,0.5,0.5)= [ 0 0 0 0 2.514 1.907 1.907 1.907] [ 0 0 0 0 -1.907 -0.9696 2.424 2.424] [ 0 0 0 0 -1.907 2.424 -0.9696 2.424] [ 0 0 0 0 -1.907 2.424 2.424 -0.9696] [ -2.514 1.907 1.907 1.907 0 0 0 0] [ -1.907 0.9696 -2.424 -2.424 0 0 0 0] [ -1.907 -2.424 0.9696 -2.424 0 0 0 0] [ -1.907 -2.424 -2.424 0.9696 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -19.1307: ( 0.4844, -0.4844) ( -0.0716, 0.0716) ( -0.0716, 0.0716) ( -0.0716, 0.0716) ( 0.6850, 0.0000) ( 0.1012, 0.0000) ( 0.1012, 0.0000) ( 0.1012, 0.0000) -16.0349: ( -0.3338, 0.3338) ( -0.2149, 0.2149) ( -0.2149, 0.2149) ( -0.2149, 0.2149) ( 0.4721, 0.0000) ( -0.3039, 0.0000) ( -0.3039, 0.0000) ( -0.3039, 0.0000) -11.1592: ( 0.0000, 0.0000) ( -0.3946, 0.3946) ( 0.2880, -0.2880) ( 0.1066, -0.1066) ( 0.0000, 0.0000) ( 0.5580, 0.0000) ( -0.4072, 0.0000) ( -0.1508, 0.0000) -11.1592: ( 0.0000, 0.0000) ( -0.1047, 0.1047) ( -0.2894, 0.2894) ( 0.3941, -0.3941) ( 0.0000, 0.0000) ( 0.1481, 0.0000) ( 0.4093, 0.0000) ( -0.5573, 0.0000) -6.6350: ( -0.3722, 0.3722) ( 0.1927, -0.1927) ( 0.1927, -0.1927) ( 0.1927, -0.1927) ( 0.5264, 0.0000) ( 0.2726, 0.0000) ( 0.2726, 0.0000) ( 0.2726, 0.0000) -1.5608: ( 0.0000, 0.0000) ( -0.1423, 0.1423) ( 0.4025, -0.4025) ( -0.2603, 0.2603) ( 0.0000, 0.0000) ( -0.2012, 0.0000) ( 0.5693, 0.0000) ( -0.3681, 0.0000) -1.5608: ( 0.0000, 0.0000) ( -0.3827, 0.3827) ( 0.0681, -0.0681) ( 0.3145, -0.3145) ( 0.0000, 0.0000) ( -0.5412, 0.0000) ( 0.0964, 0.0000) ( 0.4448, 0.0000) 0.3205: ( -0.1240, 0.1240) ( -0.2797, 0.2797) ( -0.2797, 0.2797) ( -0.2797, 0.2797) ( -0.1753, 0.0000) ( 0.3955, 0.0000) ( 0.3955, 0.0000) ( 0.3955, 0.0000) Molecular orbitals: E( 0)=-19.1307: +0.69[3sGe0]-0.10[3pyGe0]-0.10[3pzGe0]-0.10[3pxGe0]+0.69[3sGe1]+0.10[3pyGe1]+0.10[3pzGe1]+0.10[3pxGe1] E( 1)=-16.0349: -0.47[3sGe0]-0.30[3pyGe0]-0.30[3pzGe0]-0.30[3pxGe0]+0.47[3sGe1]-0.30[3pyGe1]-0.30[3pzGe1]-0.30[3pxGe1] E( 2)=-11.1592: -0.56[3pyGe0]+0.41[3pzGe0]+0.15[3pxGe0]+0.56[3pyGe1]-0.41[3pzGe1]-0.15[3pxGe1] E( 3)=-11.1592: -0.15[3pyGe0]-0.41[3pzGe0]+0.56[3pxGe0]+0.15[3pyGe1]+0.41[3pzGe1]-0.56[3pxGe1] E( 4)= -6.6350: -0.53[3sGe0]+0.27[3pyGe0]+0.27[3pzGe0]+0.27[3pxGe0]+0.53[3sGe1]+0.27[3pyGe1]+0.27[3pzGe1]+0.27[3pxGe1] E( 5)= -1.5608: -0.20[3pyGe0]+0.57[3pzGe0]-0.37[3pxGe0]-0.20[3pyGe1]+0.57[3pzGe1]-0.37[3pxGe1] E( 6)= -1.5608: -0.54[3pyGe0]+0.10[3pzGe0]+0.44[3pxGe0]-0.54[3pyGe1]+0.10[3pzGe1]+0.44[3pxGe1] E( 7)= 0.3205: -0.18[3sGe0]-0.40[3pyGe0]-0.40[3pzGe0]-0.40[3pxGe0]-0.18[3sGe1]+0.40[3pyGe1]+0.40[3pzGe1]+0.40[3pxGe1] #================================================ # k = (0.4375, 0.4375, 0.4375): - #================================================ HijR(0.4375,0.4375,0.4375)= [ -14.38 0 0 0 -3.284 -1.678 -1.678 -1.678] [ 0 -6.36 0 0 1.678 1.267 -2.133 -2.133] [ 0 0 -6.36 0 1.678 -2.133 1.267 -2.133] [ 0 0 0 -6.36 1.678 -2.133 -2.133 1.267] [ -3.284 1.678 1.678 1.678 -14.38 0 0 0] [ -1.678 1.267 -2.133 -2.133 0 -6.36 0 0] [ -1.678 -2.133 1.267 -2.133 0 0 -6.36 0] [ -1.678 -2.133 -2.133 1.267 0 0 0 -6.36] HijI(0.4375,0.4375,0.4375)= [ 0 0 0 0 1.815 2.045 2.045 2.045] [ 0 0 0 0 -2.045 -0.7002 2.599 2.599] [ 0 0 0 0 -2.045 2.599 -0.7002 2.599] [ 0 0 0 0 -2.045 2.599 2.599 -0.7002] [ -1.815 2.045 2.045 2.045 0 0 0 0] [ -2.045 0.7002 -2.599 -2.599 0 0 0 0] [ -2.045 -2.599 0.7002 -2.599 0 0 0 0] [ -2.045 -2.599 -2.599 0.7002 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -19.3163: ( 0.6211, -0.2840) ( -0.0463, 0.0950) ( -0.0463, 0.0950) ( -0.0463, 0.0950) ( 0.6830, 0.0000) ( 0.0816, 0.0672) ( 0.0816, 0.0672) ( 0.0816, 0.0672) -15.7503: ( -0.4606, 0.1091) ( -0.2351, 0.1916) ( -0.2351, 0.1916) ( -0.2351, 0.1916) ( 0.4733, 0.0000) ( -0.2729, -0.1322) ( -0.2729, -0.1322) ( -0.2729, -0.1322) -11.0973: ( 0.0000, 0.0000) ( -0.1744, -0.1175) ( -0.3747, 0.1175) ( 0.5491, 0.0000) ( 0.0000, 0.0000) ( 0.0433, 0.2058) ( 0.3508, 0.1766) ( -0.3941, -0.3824) -11.0973: ( 0.0000, 0.0000) ( -0.3669, 0.3931) ( 0.1892, -0.3786) ( 0.1777, -0.0145) ( 0.0000, 0.0000) ( 0.5370, -0.0266) ( -0.3994, 0.1400) ( -0.1376, -0.1134) -6.6208: ( -0.4213, 0.3185) ( 0.1981, -0.1856) ( 0.1981, -0.1856) ( 0.1981, -0.1856) ( 0.5281, 0.0000) ( 0.2700, 0.0286) ( 0.2700, 0.0286) ( 0.2700, 0.0286) -1.6227: ( 0.0000, 0.0000) ( -0.4281, 0.1609) ( 0.5084, 0.0000) ( -0.0803, -0.1609) ( 0.0000, 0.0000) ( -0.4193, -0.1826) ( 0.3649, 0.3541) ( 0.0544, -0.1715) -1.6227: ( 0.0000, 0.0000) ( -0.1390, -0.3238) ( 0.1563, -0.2245) ( -0.0174, 0.5483) ( 0.0000, 0.0000) ( 0.1258, -0.3292) ( 0.2685, -0.0522) ( -0.3943, 0.3814) 0.2075: ( -0.0967, 0.1456) ( -0.2266, 0.3243) ( -0.2266, 0.3243) ( -0.2266, 0.3243) ( -0.1747, -0.0041) ( 0.3956, 0.0000) ( 0.3956, 0.0000) ( 0.3956, 0.0000) Molecular orbitals: E( 0)=-19.3163: +0.68[3sGe0]-0.11[3pyGe0]-0.11[3pzGe0]-0.11[3pxGe0]+0.68[3sGe1]+0.11[3pyGe1]+0.11[3pzGe1]+0.11[3pxGe1] E( 1)=-15.7503: -0.47[3sGe0]-0.30[3pyGe0]-0.30[3pzGe0]-0.30[3pxGe0]+0.47[3sGe1]-0.30[3pyGe1]-0.30[3pzGe1]-0.30[3pxGe1] E( 2)=-11.0973: -0.21[3pyGe0]-0.39[3pzGe0]+0.55[3pxGe0]+0.21[3pyGe1]+0.39[3pzGe1]-0.55[3pxGe1] E( 3)=-11.0973: -0.54[3pyGe0]+0.42[3pzGe0]+0.18[3pxGe0]+0.54[3pyGe1]-0.42[3pzGe1]-0.18[3pxGe1] E( 4)= -6.6208: -0.53[3sGe0]+0.27[3pyGe0]+0.27[3pzGe0]+0.27[3pxGe0]+0.53[3sGe1]+0.27[3pyGe1]+0.27[3pzGe1]+0.27[3pxGe1] E( 5)= -1.6227: -0.46[3pyGe0]+0.51[3pzGe0]-0.18[3pxGe0]-0.46[3pyGe1]+0.51[3pzGe1]+0.18[3pxGe1] E( 6)= -1.6227: -0.35[3pyGe0]+0.27[3pzGe0]-0.55[3pxGe0]+0.35[3pyGe1]+0.27[3pzGe1]-0.55[3pxGe1] E( 7)= 0.2075: -0.17[3sGe0]-0.40[3pyGe0]-0.40[3pzGe0]-0.40[3pxGe0]-0.17[3sGe1]+0.40[3pyGe1]+0.40[3pzGe1]+0.40[3pxGe1] #================================================ # k = (0.375, 0.375, 0.375): - #================================================ HijR(0.375,0.375,0.375)= [ -14.38 0 0 0 -4.087 -1.385 -1.385 -1.385] [ 0 -6.36 0 0 1.385 1.576 -1.76 -1.76] [ 0 0 -6.36 0 1.385 -1.76 1.576 -1.76] [ 0 0 0 -6.36 1.385 -1.76 -1.76 1.576] [ -4.087 1.385 1.385 1.385 -14.38 0 0 0] [ -1.385 1.576 -1.76 -1.76 0 -6.36 0 0] [ -1.385 -1.76 1.576 -1.76 0 0 -6.36 0] [ -1.385 -1.76 -1.76 1.576 0 0 0 -6.36] HijI(0.375,0.375,0.375)= [ 0 0 0 0 1.219 2.072 2.072 2.072] [ 0 0 0 0 -2.072 -0.4703 2.633 2.633] [ 0 0 0 0 -2.072 2.633 -0.4703 2.633] [ 0 0 0 0 -2.072 2.633 2.633 -0.4703] [ -1.219 2.072 2.072 2.072 0 0 0 0] [ -2.072 0.4703 -2.633 -2.633 0 0 0 0] [ -2.072 -2.633 0.4703 -2.633 0 0 0 0] [ -2.072 -2.633 -2.633 0.4703 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -19.7352: ( 0.6681, -0.1423) ( -0.0301, 0.1012) ( -0.0301, 0.1012) ( -0.0301, 0.1012) ( 0.6831, 0.0000) ( 0.0506, 0.0926) ( 0.0506, 0.0926) ( 0.0506, 0.0926) -15.0367: ( -0.4672, -0.0307) ( -0.2392, 0.1907) ( -0.2392, 0.1907) ( -0.2392, 0.1907) ( 0.4682, 0.0000) ( -0.2262, -0.2060) ( -0.2262, -0.2060) ( -0.2262, -0.2060) -10.9164: ( 0.0000, 0.0000) ( 0.1514, -0.3945) ( -0.3789, 0.3525) ( 0.2276, 0.0420) ( 0.0000, 0.0000) ( -0.3796, 0.1858) ( 0.5176, 0.0000) ( -0.1380, -0.1858) -10.9164: ( 0.0000, 0.0000) ( 0.1136, 0.3766) ( -0.2121, 0.1431) ( 0.0985, -0.5197) ( 0.0000, 0.0000) ( 0.1733, -0.3532) ( 0.2527, 0.0397) ( -0.4261, 0.3134) -6.5832: ( -0.4647, 0.2617) ( 0.2001, -0.1784) ( 0.2001, -0.1784) ( 0.2001, -0.1784) ( 0.5333, 0.0000) ( 0.2619, 0.0572) ( 0.2619, 0.0572) ( 0.2619, 0.0572) -1.8036: ( 0.0000, 0.0000) ( 0.5324, 0.0000) ( -0.4219, -0.1149) ( -0.1105, 0.1149) ( 0.0000, 0.0000) ( 0.3898, 0.3626) ( -0.2306, -0.3715) ( -0.1592, 0.0089) -1.8036: ( 0.0000, 0.0000) ( 0.2020, -0.0955) ( 0.3514, 0.1366) ( -0.5534, -0.0411) ( 0.0000, 0.0000) ( 0.2129, 0.0676) ( 0.1642, 0.3394) ( -0.3772, -0.4070) -0.1249: ( -0.0653, 0.1598) ( -0.1639, 0.3604) ( -0.1639, 0.3604) ( -0.1639, 0.3604) ( -0.1725, -0.0067) ( 0.3959, 0.0000) ( 0.3959, 0.0000) ( 0.3959, 0.0000) Molecular orbitals: E( 0)=-19.7352: +0.68[3sGe0]-0.11[3pyGe0]-0.11[3pzGe0]-0.11[3pxGe0]+0.68[3sGe1]+0.11[3pyGe1]+0.11[3pzGe1]+0.11[3pxGe1] E( 1)=-15.0367: -0.47[3sGe0]-0.31[3pyGe0]-0.31[3pzGe0]-0.31[3pxGe0]+0.47[3sGe1]-0.31[3pyGe1]-0.31[3pzGe1]-0.31[3pxGe1] E( 2)=-10.9164: +0.42[3pyGe0]-0.52[3pzGe0]+0.23[3pxGe0]-0.42[3pyGe1]+0.52[3pzGe1]-0.23[3pxGe1] E( 3)=-10.9164: +0.39[3pyGe0]-0.26[3pzGe0]+0.53[3pxGe0]+0.39[3pyGe1]+0.26[3pzGe1]-0.53[3pxGe1] E( 4)= -6.5832: -0.53[3sGe0]+0.27[3pyGe0]+0.27[3pzGe0]+0.27[3pxGe0]+0.53[3sGe1]+0.27[3pyGe1]+0.27[3pzGe1]+0.27[3pxGe1] E( 5)= -1.8036: +0.53[3pyGe0]-0.44[3pzGe0]-0.16[3pxGe0]+0.53[3pyGe1]-0.44[3pzGe1]-0.16[3pxGe1] E( 6)= -1.8036: +0.22[3pyGe0]+0.38[3pzGe0]-0.55[3pxGe0]+0.22[3pyGe1]+0.38[3pzGe1]-0.55[3pxGe1] E( 7)= -0.1249: -0.17[3sGe0]-0.40[3pyGe0]-0.40[3pzGe0]-0.40[3pxGe0]-0.17[3sGe1]+0.40[3pyGe1]+0.40[3pzGe1]+0.40[3pxGe1] #================================================ # k = (0.3125, 0.3125, 0.3125): - #================================================ HijR(0.3125,0.3125,0.3125)= [ -14.38 0 0 0 -4.877 -1.057 -1.057 -1.057] [ 0 -6.36 0 0 1.057 1.881 -1.344 -1.344] [ 0 0 -6.36 0 1.057 -1.344 1.881 -1.344] [ 0 0 0 -6.36 1.057 -1.344 -1.344 1.881] [ -4.877 1.057 1.057 1.057 -14.38 0 0 0] [ -1.057 1.881 -1.344 -1.344 0 -6.36 0 0] [ -1.057 -1.344 1.881 -1.344 0 0 -6.36 0] [ -1.057 -1.344 -1.344 1.881 0 0 0 -6.36] HijI(0.3125,0.3125,0.3125)= [ 0 0 0 0 0.7448 1.978 1.978 1.978] [ 0 0 0 0 -1.978 -0.2873 2.514 2.514] [ 0 0 0 0 -1.978 2.514 -0.2873 2.514] [ 0 0 0 0 -1.978 2.514 2.514 -0.2873] [ -0.7448 1.978 1.978 1.978 0 0 0 0] [ -1.978 0.2873 -2.514 -2.514 0 0 0 0] [ -1.978 -2.514 0.2873 -2.514 0 0 0 0] [ -1.978 -2.514 -2.514 0.2873 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -20.2057: ( 0.6841, -0.0673) ( -0.0195, 0.0937) ( -0.0195, 0.0937) ( -0.0195, 0.0937) ( 0.6874, 0.0000) ( 0.0286, 0.0914) ( 0.0286, 0.0914) ( 0.0286, 0.0914) -14.0825: ( -0.4459, -0.0806) ( -0.2338, 0.2087) ( -0.2338, 0.2087) ( -0.2338, 0.2087) ( 0.4532, 0.0000) ( -0.1929, -0.2470) ( -0.1929, -0.2470) ( -0.1929, -0.2470) -10.6313: ( 0.0000, 0.0000) ( -0.3854, 0.0700) ( -0.1729, -0.0700) ( 0.5583, 0.0000) ( 0.0000, 0.0000) ( 0.3369, 0.1999) ( 0.0847, 0.1663) ( -0.4215, -0.3661) -10.6313: ( 0.0000, 0.0000) ( 0.2998, 0.3000) ( -0.3155, -0.4461) ( 0.0157, 0.1461) ( 0.0000, 0.0000) ( -0.0296, -0.4231) ( -0.0543, 0.5437) ( 0.0839, -0.1206) -6.5371: ( -0.5025, 0.2038) ( 0.1969, -0.1729) ( 0.1969, -0.1729) ( 0.1969, -0.1729) ( 0.5423, 0.0000) ( 0.2474, 0.0862) ( 0.2474, 0.0862) ( 0.2474, 0.0862) -2.0887: ( 0.0000, 0.0000) ( -0.0022, 0.2351) ( 0.3971, -0.3449) ( -0.3949, 0.1098) ( 0.0000, 0.0000) ( -0.1559, 0.1761) ( 0.5260, 0.0000) ( -0.3702, -0.1761) -2.0887: ( 0.0000, 0.0000) ( -0.2293, -0.4748) ( 0.2280, 0.0682) ( 0.0013, 0.4066) ( 0.0000, 0.0000) ( 0.1383, -0.5088) ( 0.1274, 0.2010) ( -0.2657, 0.3078) -0.6547: ( -0.0318, 0.1645) ( -0.0891, 0.3865) ( -0.0891, 0.3865) ( -0.0891, 0.3865) ( -0.1675, -0.0059) ( 0.3966, 0.0000) ( 0.3966, 0.0000) ( 0.3966, 0.0000) Molecular orbitals: E( 0)=-20.2057: +0.69[3sGe0]-0.10[3pyGe0]-0.10[3pzGe0]-0.10[3pxGe0]+0.69[3sGe1]+0.10[3pyGe1]+0.10[3pzGe1]+0.10[3pxGe1] E( 1)=-14.0825: -0.45[3sGe0]-0.31[3pyGe0]-0.31[3pzGe0]-0.31[3pxGe0]+0.45[3sGe1]-0.31[3pyGe1]-0.31[3pzGe1]-0.31[3pxGe1] E( 2)=-10.6313: -0.39[3pyGe0]-0.19[3pzGe0]+0.56[3pxGe0]+0.39[3pyGe1]+0.19[3pzGe1]-0.56[3pxGe1] E( 3)=-10.6313: +0.42[3pyGe0]-0.55[3pzGe0]+0.15[3pxGe0]-0.42[3pyGe1]-0.55[3pzGe1]+0.15[3pxGe1] E( 4)= -6.5371: -0.54[3sGe0]+0.26[3pyGe0]+0.26[3pzGe0]+0.26[3pxGe0]+0.54[3sGe1]+0.26[3pyGe1]+0.26[3pzGe1]+0.26[3pxGe1] E( 5)= -2.0887: -0.24[3pyGe0]+0.53[3pzGe0]-0.41[3pxGe0]-0.24[3pyGe1]+0.53[3pzGe1]-0.41[3pxGe1] E( 6)= -2.0887: -0.53[3pyGe0]+0.24[3pzGe0]+0.41[3pxGe0]+0.53[3pyGe1]+0.24[3pzGe1]-0.41[3pxGe1] E( 7)= -0.6547: -0.17[3sGe0]-0.40[3pyGe0]-0.40[3pzGe0]-0.40[3pxGe0]-0.17[3sGe1]+0.40[3pyGe1]+0.40[3pzGe1]+0.40[3pxGe1] #================================================ # k = (0.25, 0.25, 0.25): - #================================================ HijR(0.25,0.25,0.25)= [ -14.38 0 0 0 -5.607 -0.7299 -0.7299 -0.7299] [ 0 -6.36 0 0 0.7299 2.163 -0.9276 -0.9276] [ 0 0 -6.36 0 0.7299 -0.9276 2.163 -0.9276] [ 0 0 0 -6.36 0.7299 -0.9276 -0.9276 2.163] [ -5.607 0.7299 0.7299 0.7299 -14.38 0 0 0] [ -0.7299 2.163 -0.9276 -0.9276 0 -6.36 0 0] [ -0.7299 -0.9276 2.163 -0.9276 0 0 -6.36 0] [ -0.7299 -0.9276 -0.9276 2.163 0 0 0 -6.36] HijI(0.25,0.25,0.25)= [ 0 0 0 0 0.3985 1.762 1.762 1.762] [ 0 0 0 0 -1.762 -0.1537 2.239 2.239] [ 0 0 0 0 -1.762 2.239 -0.1537 2.239] [ 0 0 0 0 -1.762 2.239 2.239 -0.1537] [ -0.3985 1.762 1.762 1.762 0 0 0 0] [ -1.762 0.1537 -2.239 -2.239 0 0 0 0] [ -1.762 -2.239 0.1537 -2.239 0 0 0 0] [ -1.762 -2.239 -2.239 0.1537 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -20.6404: ( 0.6927, -0.0296) ( -0.0119, 0.0792) ( -0.0119, 0.0792) ( -0.0119, 0.0792) ( 0.6934, 0.0000) ( 0.0153, 0.0786) ( 0.0153, 0.0786) ( 0.0153, 0.0786) -12.9896: ( -0.4228, -0.0843) ( -0.2197, 0.2376) ( -0.2197, 0.2376) ( -0.2197, 0.2376) ( 0.4311, 0.0000) ( -0.1690, -0.2760) ( -0.1690, -0.2760) ( -0.1690, -0.2760) -10.2685: ( 0.0000, 0.0000) ( -0.3147, 0.2330) ( -0.1911, -0.2330) ( 0.5058, 0.0000) ( 0.0000, 0.0000) ( 0.3915, 0.0084) ( 0.0084, 0.3013) ( -0.3999, -0.3097) -10.2685: ( 0.0000, 0.0000) ( 0.0847, -0.4157) ( -0.3534, 0.3429) ( 0.2687, 0.0728) ( 0.0000, 0.0000) ( -0.3215, 0.2768) ( 0.4894, -0.0547) ( -0.1679, -0.2221) -6.5085: ( -0.5362, 0.1463) ( 0.1856, -0.1710) ( 0.1856, -0.1710) ( 0.1856, -0.1710) ( 0.5558, 0.0000) ( 0.2241, 0.1161) ( 0.2241, 0.1161) ( 0.2241, 0.1161) -2.4515: ( 0.0000, 0.0000) ( -0.1726, -0.0389) ( -0.2443, 0.3618) ( 0.4170, -0.3229) ( 0.0000, 0.0000) ( -0.1127, -0.1365) ( -0.4147, 0.1365) ( 0.5274, 0.0000) -2.4515: ( 0.0000, 0.0000) ( -0.3220, 0.4454) ( 0.1015, -0.3639) ( 0.2204, -0.0814) ( 0.0000, 0.0000) ( -0.5272, 0.1550) ( 0.3031, -0.2256) ( 0.2241, 0.0706) -1.3414: ( 0.0004, 0.1565) ( 0.0017, 0.3981) ( 0.0017, 0.3981) ( 0.0017, 0.3981) ( -0.1565, 0.0002) ( 0.3981, 0.0000) ( 0.3981, 0.0000) ( 0.3981, 0.0000) Molecular orbitals: E( 0)=-20.6404: +0.69[3sGe0]-0.08[3pyGe0]-0.08[3pzGe0]-0.08[3pxGe0]+0.69[3sGe1]+0.08[3pyGe1]+0.08[3pzGe1]+0.08[3pxGe1] E( 1)=-12.9896: -0.43[3sGe0]-0.32[3pyGe0]-0.32[3pzGe0]-0.32[3pxGe0]+0.43[3sGe1]-0.32[3pyGe1]-0.32[3pzGe1]-0.32[3pxGe1] E( 2)=-10.2685: -0.39[3pyGe0]-0.30[3pzGe0]+0.51[3pxGe0]+0.39[3pyGe1]+0.30[3pzGe1]-0.51[3pxGe1] E( 3)=-10.2685: +0.42[3pyGe0]-0.49[3pzGe0]+0.28[3pxGe0]-0.42[3pyGe1]+0.49[3pzGe1]-0.28[3pxGe1] E( 4)= -6.5085: -0.56[3sGe0]+0.25[3pyGe0]+0.25[3pzGe0]+0.25[3pxGe0]+0.56[3sGe1]+0.25[3pyGe1]+0.25[3pzGe1]+0.25[3pxGe1] E( 5)= -2.4515: -0.18[3pyGe0]-0.44[3pzGe0]+0.53[3pxGe0]-0.18[3pyGe1]-0.44[3pzGe1]+0.53[3pxGe1] E( 6)= -2.4515: -0.55[3pyGe0]+0.38[3pzGe0]+0.23[3pxGe0]-0.55[3pyGe1]+0.38[3pzGe1]+0.23[3pxGe1] E( 7)= -1.3414: +0.16[3sGe0]+0.40[3pyGe0]+0.40[3pzGe0]+0.40[3pxGe0]-0.16[3sGe1]+0.40[3pyGe1]+0.40[3pzGe1]+0.40[3pxGe1] #================================================ # k = (0.1875, 0.1875, 0.1875): - #================================================ HijR(0.1875,0.1875,0.1875)= [ -14.38 0 0 0 -6.23 -0.435 -0.435 -0.435] [ 0 -6.36 0 0 0.435 2.403 -0.5528 -0.5528] [ 0 0 -6.36 0 0.435 -0.5528 2.403 -0.5528] [ 0 0 0 -6.36 0.435 -0.5528 -0.5528 2.403] [ -6.23 0.435 0.435 0.435 -14.38 0 0 0] [ -0.435 2.403 -0.5528 -0.5528 0 -6.36 0 0] [ -0.435 -0.5528 2.403 -0.5528 0 0 -6.36 0] [ -0.435 -0.5528 -0.5528 2.403 0 0 0 -6.36] HijI(0.1875,0.1875,0.1875)= [ 0 0 0 0 0.1739 1.434 1.434 1.434] [ 0 0 0 0 -1.434 -0.06708 1.822 1.822] [ 0 0 0 0 -1.434 1.822 -0.06708 1.822] [ 0 0 0 0 -1.434 1.822 1.822 -0.06708] [ -0.1739 1.434 1.434 1.434 0 0 0 0] [ -1.434 0.06708 -1.822 -1.822 0 0 0 0] [ -1.434 -1.822 0.06708 -1.822 0 0 0 0] [ -1.434 -1.822 -1.822 0.06708 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -21.0014: ( 0.6989, -0.0112) ( -0.0065, 0.0612) ( -0.0065, 0.0612) ( -0.0065, 0.0612) ( 0.6990, 0.0000) ( 0.0075, 0.0611) ( 0.0075, 0.0611) ( 0.0075, 0.0611) -11.8232: ( 0.2332, -0.3275) ( -0.1606, -0.2950) ( -0.1606, -0.2950) ( -0.1606, -0.2950) ( -0.1761, 0.3614) ( 0.3358, 0.0000) ( 0.3358, 0.0000) ( 0.3358, 0.0000) -9.8683: ( 0.0000, 0.0000) ( 0.1310, -0.1230) ( 0.3435, -0.1804) ( -0.4745, 0.3033) ( 0.0000, 0.0000) ( -0.1766, 0.0330) ( -0.3866, -0.0330) ( 0.5632, 0.0000) -9.8683: ( 0.0000, 0.0000) ( 0.3757, -0.3999) ( -0.3165, 0.2874) ( -0.0591, 0.1125) ( 0.0000, 0.0000) ( -0.5319, 0.1346) ( 0.4215, -0.0717) ( 0.1104, -0.0629) -6.5391: ( -0.5687, 0.0909) ( 0.1613, -0.1734) ( 0.1613, -0.1734) ( 0.1613, -0.1734) ( 0.5759, 0.0000) ( 0.1867, 0.1458) ( 0.1867, 0.1458) ( 0.1867, 0.1458) -2.8517: ( 0.0000, 0.0000) ( 0.0521, 0.3571) ( -0.4129, -0.1265) ( 0.3608, -0.2306) ( 0.0000, 0.0000) ( -0.1484, 0.3289) ( -0.2797, -0.3289) ( 0.4282, 0.0000) -2.8517: ( 0.0000, 0.0000) ( -0.4061, 0.1953) ( 0.3354, 0.1854) ( 0.0707, -0.3808) ( 0.0000, 0.0000) ( -0.4474, -0.0542) ( 0.1827, 0.3369) ( 0.2647, -0.2827) -2.1163: ( 0.0251, 0.1320) ( 0.1133, 0.3845) ( 0.1133, 0.3845) ( 0.1133, 0.3845) ( -0.1337, 0.0133) ( 0.4008, 0.0000) ( 0.4008, 0.0000) ( 0.4008, 0.0000) Molecular orbitals: E( 0)=-21.0014: +0.70[3sGe0]-0.06[3pyGe0]-0.06[3pzGe0]-0.06[3pxGe0]+0.70[3sGe1]+0.06[3pyGe1]+0.06[3pzGe1]+0.06[3pxGe1] E( 1)=-11.8232: +0.40[3sGe0]-0.34[3pyGe0]-0.34[3pzGe0]-0.34[3pxGe0]-0.40[3sGe1]+0.34[3pyGe1]+0.34[3pzGe1]+0.34[3pxGe1] E( 2)= -9.8683: +0.18[3pyGe0]+0.39[3pzGe0]-0.56[3pxGe0]-0.18[3pyGe1]-0.39[3pzGe1]+0.56[3pxGe1] E( 3)= -9.8683: +0.55[3pyGe0]-0.43[3pzGe0]-0.13[3pxGe0]-0.55[3pyGe1]+0.43[3pzGe1]+0.13[3pxGe1] E( 4)= -6.5391: -0.58[3sGe0]+0.24[3pyGe0]+0.24[3pzGe0]+0.24[3pxGe0]+0.58[3sGe1]+0.24[3pyGe1]+0.24[3pzGe1]+0.24[3pxGe1] E( 5)= -2.8517: +0.36[3pyGe0]-0.43[3pzGe0]+0.43[3pxGe0]-0.36[3pyGe1]-0.43[3pzGe1]+0.43[3pxGe1] E( 6)= -2.8517: -0.45[3pyGe0]+0.38[3pzGe0]+0.39[3pxGe0]-0.45[3pyGe1]+0.38[3pzGe1]+0.39[3pxGe1] E( 7)= -2.1163: +0.13[3sGe0]+0.40[3pyGe0]+0.40[3pzGe0]+0.40[3pxGe0]-0.13[3sGe1]+0.40[3pyGe1]+0.40[3pzGe1]+0.40[3pxGe1] #================================================ # k = (0.125, 0.125, 0.125): - #================================================ HijR(0.125,0.125,0.125)= [ -14.38 0 0 0 -6.708 -0.2014 -0.2014 -0.2014] [ 0 -6.36 0 0 0.2014 2.587 -0.2559 -0.2559] [ 0 0 -6.36 0 0.2014 -0.2559 2.587 -0.2559] [ 0 0 0 -6.36 0.2014 -0.2559 -0.2559 2.587] [ -6.708 0.2014 0.2014 0.2014 -14.38 0 0 0] [ -0.2014 2.587 -0.2559 -0.2559 0 -6.36 0 0] [ -0.2014 -0.2559 2.587 -0.2559 0 0 -6.36 0] [ -0.2014 -0.2559 -0.2559 2.587 0 0 0 -6.36] HijI(0.125,0.125,0.125)= [ 0 0 0 0 0.05279 1.012 1.012 1.012] [ 0 0 0 0 -1.012 -0.02036 1.287 1.287] [ 0 0 0 0 -1.012 1.287 -0.02036 1.287] [ 0 0 0 0 -1.012 1.287 1.287 -0.02036] [ -0.05279 1.012 1.012 1.012 0 0 0 0] [ -1.012 0.02036 -1.287 -1.287 0 0 0 0] [ -1.012 -1.287 0.02036 -1.287 0 0 0 0] [ -1.012 -1.287 -1.287 0.02036 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -21.2696: ( 0.7034, -0.0031) ( -0.0028, 0.0415) ( -0.0028, 0.0415) ( -0.0028, 0.0415) ( 0.7034, 0.0000) ( 0.0030, 0.0415) ( 0.0030, 0.0415) ( 0.0030, 0.0415) -10.6549: ( 0.1583, -0.3216) ( -0.2438, -0.2538) ( -0.2438, -0.2538) ( -0.2438, -0.2538) ( -0.1223, 0.3370) ( 0.3519, 0.0000) ( 0.3519, 0.0000) ( 0.3519, 0.0000) -9.4893: ( 0.0000, 0.0000) ( 0.5009, 0.0000) ( -0.3621, -0.2222) ( -0.1388, 0.2222) ( 0.0000, 0.0000) ( -0.4551, -0.2092) ( 0.2362, 0.3532) ( 0.2189, -0.1440) -9.4893: ( 0.0000, 0.0000) ( -0.1606, 0.2381) ( -0.3499, -0.1743) ( 0.5105, -0.0638) ( 0.0000, 0.0000) ( 0.2454, -0.1493) ( 0.2451, 0.3045) ( -0.4905, -0.1553) -6.6918: ( -0.6050, 0.0415) ( 0.1160, -0.1751) ( 0.1160, -0.1751) ( 0.1160, -0.1751) ( 0.6064, 0.0000) ( 0.1277, 0.1667) ( 0.1277, 0.1667) ( 0.1277, 0.1667) -3.2307: ( 0.0000, 0.0000) ( 0.4633, 0.0000) ( -0.2102, 0.2976) ( -0.2531, -0.2976) ( 0.0000, 0.0000) ( 0.4210, 0.1935) ( -0.3152, 0.1826) ( -0.1057, -0.3761) -3.2307: ( 0.0000, 0.0000) ( 0.3436, 0.0252) ( -0.1713, -0.4138) ( -0.1722, 0.3886) ( 0.0000, 0.0000) ( 0.3017, 0.1664) ( 0.0172, -0.4476) ( -0.3188, 0.2812) -2.8638: ( 0.0312, 0.0895) ( 0.2433, 0.3232) ( 0.2433, 0.3232) ( 0.2433, 0.3232) ( -0.0902, 0.0289) ( 0.4046, 0.0000) ( 0.4046, 0.0000) ( 0.4046, 0.0000) Molecular orbitals: E( 0)=-21.2696: +0.70[3sGe0]-0.04[3pyGe0]-0.04[3pzGe0]-0.04[3pxGe0]+0.70[3sGe1]+0.04[3pyGe1]+0.04[3pzGe1]+0.04[3pxGe1] E( 1)=-10.6549: +0.36[3sGe0]-0.35[3pyGe0]-0.35[3pzGe0]-0.35[3pxGe0]-0.36[3sGe1]+0.35[3pyGe1]+0.35[3pzGe1]+0.35[3pxGe1] E( 2)= -9.4893: +0.50[3pyGe0]-0.42[3pzGe0]-0.26[3pxGe0]-0.50[3pyGe1]+0.42[3pzGe1]+0.26[3pxGe1] E( 3)= -9.4893: -0.29[3pyGe0]-0.39[3pzGe0]+0.51[3pxGe0]+0.29[3pyGe1]+0.39[3pzGe1]-0.51[3pxGe1] E( 4)= -6.6918: -0.61[3sGe0]+0.21[3pyGe0]+0.21[3pzGe0]+0.21[3pxGe0]+0.61[3sGe1]+0.21[3pyGe1]+0.21[3pzGe1]+0.21[3pxGe1] E( 5)= -3.2307: +0.46[3pyGe0]-0.36[3pzGe0]-0.39[3pxGe0]+0.46[3pyGe1]-0.36[3pzGe1]-0.39[3pxGe1] E( 6)= -3.2307: +0.34[3pyGe0]-0.45[3pzGe0]-0.43[3pxGe0]+0.34[3pyGe1]+0.45[3pzGe1]-0.43[3pxGe1] E( 7)= -2.8638: +0.09[3sGe0]+0.40[3pyGe0]+0.40[3pzGe0]+0.40[3pxGe0]-0.09[3sGe1]+0.40[3pyGe1]+0.40[3pzGe1]+0.40[3pxGe1] #================================================ # k = (0.0625, 0.0625, 0.0625): - #================================================ HijR(0.0625,0.0625,0.0625)= [ -14.38 0 0 0 -7.008 -0.05158 -0.05158 -0.05158] [ 0 -6.36 0 0 0.05158 2.703 -0.06555 -0.06555] [ 0 0 -6.36 0 0.05158 -0.06555 2.703 -0.06555] [ 0 0 0 -6.36 0.05158 -0.06555 -0.06555 2.703] [ -7.008 0.05158 0.05158 0.05158 -14.38 0 0 0] [ -0.05158 2.703 -0.06555 -0.06555 0 -6.36 0 0] [ -0.05158 -0.06555 2.703 -0.06555 0 0 -6.36 0] [ -0.05158 -0.06555 -0.06555 2.703 0 0 0 -6.36] HijI(0.0625,0.0625,0.0625)= [ 0 0 0 0 0.006695 0.5237 0.5237 0.5237] [ 0 0 0 0 -0.5237 -0.002582 0.6655 0.6655] [ 0 0 0 0 -0.5237 0.6655 -0.002582 0.6655] [ 0 0 0 0 -0.5237 0.6655 0.6655 -0.002582] [ -0.006695 0.5237 0.5237 0.5237 0 0 0 0] [ -0.5237 0.002582 -0.6655 -0.6655 0 0 0 0] [ -0.5237 -0.6655 0.002582 -0.6655 0 0 0 0] [ -0.5237 -0.6655 -0.6655 0.002582 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -21.4343: ( 0.7062, -0.0004) ( -0.0007, 0.0209) ( -0.0007, 0.0209) ( -0.0007, 0.0209) ( 0.7062, 0.0000) ( 0.0007, 0.0209) ( 0.0007, 0.0209) ( 0.0007, 0.0209) -9.6169: ( 0.0661, -0.2558) ( -0.3398, -0.1672) ( -0.3398, -0.1672) ( -0.3398, -0.1672) ( -0.0536, 0.2587) ( 0.3787, 0.0000) ( 0.3787, 0.0000) ( 0.3787, 0.0000) -9.2080: ( 0.0000, 0.0000) ( 0.1508, -0.1670) ( 0.3828, 0.0382) ( -0.5336, 0.1288) ( 0.0000, 0.0000) ( -0.1858, 0.1269) ( -0.3632, -0.1269) ( 0.5490, 0.0000) -9.2080: ( 0.0000, 0.0000) ( -0.3214, -0.4235) ( 0.1435, 0.4059) ( 0.1780, 0.0177) ( 0.0000, 0.0000) ( 0.2131, 0.4871) ( -0.0443, -0.4282) ( -0.1688, -0.0589) -7.0130: ( -0.6555, 0.0081) ( 0.0477, -0.1454) ( 0.0477, -0.1454) ( 0.0477, -0.1454) ( 0.6555, 0.0000) ( 0.0495, 0.1448) ( 0.0495, 0.1448) ( 0.0495, 0.1448) -3.5120: ( 0.0000, 0.0000) ( 0.5057, 0.0000) ( -0.4384, 0.1541) ( -0.0673, -0.1541) ( 0.0000, 0.0000) ( 0.4916, 0.1186) ( -0.4623, 0.0469) ( -0.0293, -0.1656) -3.5120: ( 0.0000, 0.0000) ( 0.2548, 0.1124) ( 0.2938, -0.1763) ( -0.5486, 0.0639) ( 0.0000, 0.0000) ( 0.2214, 0.1690) ( 0.3269, -0.1024) ( -0.5483, -0.0666) -3.4158: ( 0.0311, 0.0288) ( 0.4075, 0.0000) ( 0.4075, 0.0000) ( 0.4075, 0.0000) ( -0.0141, 0.0400) ( 0.3606, -0.1899) ( 0.3606, -0.1899) ( 0.3606, -0.1899) Molecular orbitals: E( 0)=-21.4343: +0.71[3sGe0]-0.02[3pyGe0]-0.02[3pzGe0]-0.02[3pxGe0]+0.71[3sGe1]+0.02[3pyGe1]+0.02[3pzGe1]+0.02[3pxGe1] E( 1)= -9.6169: +0.26[3sGe0]-0.38[3pyGe0]-0.38[3pzGe0]-0.38[3pxGe0]-0.26[3sGe1]+0.38[3pyGe1]+0.38[3pzGe1]+0.38[3pxGe1] E( 2)= -9.2080: +0.22[3pyGe0]+0.38[3pzGe0]-0.55[3pxGe0]-0.22[3pyGe1]-0.38[3pzGe1]+0.55[3pxGe1] E( 3)= -9.2080: -0.53[3pyGe0]+0.43[3pzGe0]+0.18[3pxGe0]+0.53[3pyGe1]-0.43[3pzGe1]-0.18[3pxGe1] E( 4)= -7.0130: -0.66[3sGe0]+0.15[3pyGe0]+0.15[3pzGe0]+0.15[3pxGe0]+0.66[3sGe1]+0.15[3pyGe1]+0.15[3pzGe1]+0.15[3pxGe1] E( 5)= -3.5120: +0.51[3pyGe0]-0.46[3pzGe0]-0.17[3pxGe0]+0.51[3pyGe1]-0.46[3pzGe1]-0.17[3pxGe1] E( 6)= -3.5120: +0.28[3pyGe0]+0.34[3pzGe0]-0.55[3pxGe0]+0.28[3pyGe1]+0.34[3pzGe1]-0.55[3pxGe1] E( 7)= -3.4158: +0.04[3sGe0]+0.41[3pyGe0]+0.41[3pzGe0]+0.41[3pxGe0]-0.04[3sGe1]+0.41[3pyGe1]+0.41[3pzGe1]+0.41[3pxGe1] #================================================ # k = (0, 0, 0): - #================================================ HijR(0,0,0)= [ -14.38 0 0 0 -7.11 0 0 0] [ 0 -6.36 0 0 0 2.742 0 0] [ 0 0 -6.36 0 0 0 2.742 0] [ 0 0 0 -6.36 0 0 0 2.742] [ -7.11 0 0 0 -14.38 0 0 0] [ 0 2.742 0 0 0 -6.36 0 0] [ 0 0 2.742 0 0 0 -6.36 0] [ 0 0 0 2.742 0 0 0 -6.36] 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:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -21.4899: ( 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) -9.1024: ( 0.0000, 0.0000) ( 0.5270, 0.0000) ( -0.4677, 0.0000) ( -0.0594, 0.0000) ( 0.0000, 0.0000) ( -0.5270, 0.0000) ( 0.4677, 0.0000) ( 0.0594, 0.0000) -9.1024: ( 0.0000, 0.0000) ( 0.2357, 0.0000) ( 0.3386, 0.0000) ( -0.5743, 0.0000) ( 0.0000, 0.0000) ( -0.2357, 0.0000) ( -0.3386, 0.0000) ( 0.5743, 0.0000) -9.1024: ( 0.0000, 0.0000) ( -0.4084, 0.0000) ( -0.4081, 0.0000) ( -0.4083, 0.0000) ( 0.0000, 0.0000) ( 0.4084, 0.0000) ( 0.4081, 0.0000) ( 0.4083, 0.0000) -7.2701: ( -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) -3.6176: ( 0.0000, 0.0000) ( 0.4083, 0.0000) ( 0.4082, 0.0000) ( 0.4082, 0.0000) ( 0.0000, 0.0000) ( 0.4083, 0.0000) ( 0.4082, 0.0000) ( 0.4082, 0.0000) -3.6176: ( 0.0000, 0.0000) ( 0.5244, 0.0000) ( -0.4713, 0.0000) ( -0.0531, 0.0000) ( 0.0000, 0.0000) ( 0.5244, 0.0000) ( -0.4713, 0.0000) ( -0.0531, 0.0000) -3.6176: ( 0.0000, 0.0000) ( 0.2418, 0.0000) ( 0.3338, 0.0000) ( -0.5745, 0.0000) ( 0.0000, 0.0000) ( 0.2418, 0.0000) ( 0.3338, 0.0000) ( -0.5745, 0.0000) Molecular orbitals: E( 0)=-21.4899: +0.71[3sGe0]+0.71[3sGe1] E( 1)= -9.1024: +0.53[3pyGe0]-0.47[3pzGe0]-0.06[3pxGe0]-0.53[3pyGe1]+0.47[3pzGe1]+0.06[3pxGe1] E( 2)= -9.1024: +0.24[3pyGe0]+0.34[3pzGe0]-0.57[3pxGe0]-0.24[3pyGe1]-0.34[3pzGe1]+0.57[3pxGe1] E( 3)= -9.1024: -0.41[3pyGe0]-0.41[3pzGe0]-0.41[3pxGe0]+0.41[3pyGe1]+0.41[3pzGe1]+0.41[3pxGe1] E( 4)= -7.2701: -0.71[3sGe0]+0.71[3sGe1] E( 5)= -3.6176: +0.41[3pyGe0]+0.41[3pzGe0]+0.41[3pxGe0]+0.41[3pyGe1]+0.41[3pzGe1]+0.41[3pxGe1] E( 6)= -3.6176: +0.52[3pyGe0]-0.47[3pzGe0]-0.05[3pxGe0]+0.52[3pyGe1]-0.47[3pzGe1]-0.05[3pxGe1] E( 7)= -3.6176: +0.24[3pyGe0]+0.33[3pzGe0]-0.57[3pxGe0]+0.24[3pyGe1]+0.33[3pzGe1]-0.57[3pxGe1] #================================================ # k = (0, 0.0625, 0.0625): - #================================================ HijR(0,0.0625,0.0625)= [ -14.38 0 0 0 -6.973 0 0 0] [ 0 -6.36 0 0 0 2.69 0 0] [ 0 0 -6.36 0 0 0 2.69 0] [ 0 0 0 -6.36 0 0 0 2.69] [ -6.973 0 0 0 -14.38 0 0 0] [ 0 2.69 0 0 0 -6.36 0 0] [ 0 0 2.69 0 0 0 -6.36 0] [ 0 0 0 2.69 0 0 0 -6.36] HijI(0,0.0625,0.0625)= [ 0 0 0 0 0 0 1.053 0] [ 0 0 0 0 0 0 0 1.338] [ 0 0 0 0 -1.053 0 0 0] [ 0 0 0 0 0 1.338 0 0] [ 0 0 1.053 0 0 0 0 0] [ 0 0 0 -1.338 0 0 0 0] [ -1.053 0 0 0 0 0 0 0] [ 0 -1.338 0 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -21.4157: ( 0.7059, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0419) ( 0.0000, 0.0000) ( 0.7059, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0419) ( 0.0000, 0.0000) -9.5634: ( 0.0000, 0.3101) ( 0.0000, 0.0000) ( 0.6355, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.3101) ( 0.0000, 0.0000) ( -0.6355, 0.0000) ( 0.0000, 0.0000) -9.3639: ( 0.0000, 0.0000) ( 0.4477, -0.2225) ( 0.0000, 0.0000) ( -0.4478, 0.2226) ( 0.0000, 0.0000) ( -0.5000, -0.0002) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -9.3639: ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.4999, -0.0001) ( 0.0000, 0.0000) ( -0.4478, 0.2226) ( 0.0000, 0.0000) ( -0.4476, 0.2228) -6.8931: ( -0.6355, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.3101) ( 0.0000, 0.0000) ( 0.6355, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3101) ( 0.0000, 0.0000) -3.6079: ( 0.0000, 0.0419) ( 0.0000, 0.0000) ( 0.7059, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0419) ( 0.0000, 0.0000) ( 0.7059, 0.0000) ( 0.0000, 0.0000) -3.3561: ( 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) -3.3561: ( 0.0000, 0.0000) ( -0.4999, -0.0000) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.4476, -0.2227) ( 0.0000, 0.0000) ( 0.4477, 0.2226) Molecular orbitals: E( 0)=-21.4157: +0.71[3sGe0]-0.04[3pzGe0]+0.71[3sGe1]+0.04[3pzGe1] E( 1)= -9.5634: +0.31[3sGe0]+0.64[3pzGe0]+0.31[3sGe1]-0.64[3pzGe1] E( 2)= -9.3639: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 3)= -9.3639: +0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -6.8931: -0.64[3sGe0]-0.31[3pzGe0]+0.64[3sGe1]-0.31[3pzGe1] E( 5)= -3.6079: -0.04[3sGe0]+0.71[3pzGe0]+0.04[3sGe1]+0.71[3pzGe1] E( 6)= -3.3561: +0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]+0.50[3pxGe1] E( 7)= -3.3561: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] #================================================ # k = (0, 0.125, 0.125): - #================================================ HijR(0,0.125,0.125)= [ -14.38 0 0 0 -6.569 0 0 0] [ 0 -6.36 0 0 0 2.534 0 0] [ 0 0 -6.36 0 0 0 2.534 0] [ 0 0 0 -6.36 0 0 0 2.534] [ -6.569 0 0 0 -14.38 0 0 0] [ 0 2.534 0 0 0 -6.36 0 0] [ 0 0 2.534 0 0 0 -6.36 0] [ 0 0 0 2.534 0 0 0 -6.36] HijI(0,0.125,0.125)= [ 0 0 0 0 0 0 2.065 0] [ 0 0 0 0 0 0 0 2.624] [ 0 0 0 0 -2.065 0 0 0] [ 0 0 0 0 0 2.624 0 0] [ 0 0 2.065 0 0 0 0 0] [ 0 0 0 -2.624 0 0 0 0] [ -2.065 0 0 0 0 0 0 0] [ 0 -2.624 0 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -21.1941: ( 0.7022, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0835) ( 0.0000, 0.0000) ( 0.7022, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0835) ( 0.0000, 0.0000) -10.4868: ( 0.0000, 0.4320) ( 0.0000, 0.0000) ( 0.5598, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4320) ( 0.0000, 0.0000) ( -0.5598, 0.0000) ( 0.0000, 0.0000) -10.0073: ( 0.0000, 0.0000) ( 0.3472, -0.3596) ( 0.0000, 0.0000) ( -0.3476, 0.3596) ( 0.0000, 0.0000) ( -0.4999, -0.0002) ( 0.0000, 0.0000) ( 0.5001, 0.0000) -10.0073: ( 0.0000, 0.0000) ( 0.4999, 0.0002) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.3473, 0.3596) ( 0.0000, 0.0000) ( -0.3476, 0.3596) -6.2182: ( -0.5598, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4320) ( 0.0000, 0.0000) ( 0.5598, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4320) ( 0.0000, 0.0000) -3.5809: ( 0.0000, 0.0835) ( 0.0000, 0.0000) ( 0.7022, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0835) ( 0.0000, 0.0000) ( 0.7022, 0.0000) ( 0.0000, 0.0000) -2.7127: ( 0.0000, 0.0000) ( 0.3473, 0.3595) ( 0.0000, 0.0000) ( 0.3476, 0.3596) ( 0.0000, 0.0000) ( 0.4999, -0.0004) ( 0.0000, 0.0000) ( 0.5001, 0.0000) -2.7127: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.3473, 0.3597) ( 0.0000, 0.0000) ( -0.3473, -0.3597) Molecular orbitals: E( 0)=-21.1941: +0.70[3sGe0]-0.08[3pzGe0]+0.70[3sGe1]+0.08[3pzGe1] E( 1)=-10.4868: +0.43[3sGe0]+0.56[3pzGe0]+0.43[3sGe1]-0.56[3pzGe1] E( 2)=-10.0073: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 3)=-10.0073: +0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -6.2182: -0.56[3sGe0]-0.43[3pzGe0]+0.56[3sGe1]-0.43[3pzGe1] E( 5)= -3.5809: -0.08[3sGe0]+0.70[3pzGe0]+0.08[3sGe1]+0.70[3pzGe1] E( 6)= -2.7127: +0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]+0.50[3pxGe1] E( 7)= -2.7127: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] #================================================ # k = (0, 0.1875, 0.1875): - #================================================ HijR(0,0.1875,0.1875)= [ -14.38 0 0 0 -5.912 0 0 0] [ 0 -6.36 0 0 0 2.28 0 0] [ 0 0 -6.36 0 0 0 2.28 0] [ 0 0 0 -6.36 0 0 0 2.28] [ -5.912 0 0 0 -14.38 0 0 0] [ 0 2.28 0 0 0 -6.36 0 0] [ 0 0 2.28 0 0 0 -6.36 0] [ 0 0 0 2.28 0 0 0 -6.36] HijI(0,0.1875,0.1875)= [ 0 0 0 0 0 0 2.997 0] [ 0 0 0 0 0 0 0 3.809] [ 0 0 0 0 -2.997 0 0 0] [ 0 0 0 0 0 3.809 0 0] [ 0 0 2.997 0 0 0 0 0] [ 0 0 0 -3.809 0 0 0 0] [ -2.997 0 0 0 0 0 0 0] [ 0 -3.809 0 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -20.8280: ( 0.6960, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1246) ( 0.0000, 0.0000) ( 0.6960, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1246) ( 0.0000, 0.0000) -11.5528: ( 0.0000, 0.4928) ( 0.0000, 0.0000) ( 0.5071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4928) ( 0.0000, 0.0000) ( -0.5071, 0.0000) ( 0.0000, 0.0000) -10.7993: ( 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) -10.7993: ( 0.0000, 0.0000) ( 0.4999, 0.0000) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.2567, 0.4291) ( 0.0000, 0.0000) ( -0.2569, 0.4289) -5.5558: ( -0.5071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4928) ( 0.0000, 0.0000) ( 0.5071, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4928) ( 0.0000, 0.0000) -3.5434: ( 0.0000, 0.1246) ( 0.0000, 0.0000) ( 0.6960, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1246) ( 0.0000, 0.0000) ( 0.6960, 0.0000) ( 0.0000, 0.0000) -1.9207: ( 0.0000, 0.0000) ( 0.2568, 0.4289) ( 0.0000, 0.0000) ( 0.2572, 0.4289) ( 0.0000, 0.0000) ( 0.4999, -0.0004) ( 0.0000, 0.0000) ( 0.5001, 0.0000) -1.9207: ( 0.0000, 0.0000) ( -0.4999, 0.0002) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.2568, -0.4290) ( 0.0000, 0.0000) ( 0.2570, 0.4290) Molecular orbitals: E( 0)=-20.8280: +0.70[3sGe0]-0.12[3pzGe0]+0.70[3sGe1]+0.12[3pzGe1] E( 1)=-11.5528: +0.49[3sGe0]+0.51[3pzGe0]+0.49[3sGe1]-0.51[3pzGe1] E( 2)=-10.7993: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 3)=-10.7993: +0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -5.5558: -0.51[3sGe0]-0.49[3pzGe0]+0.51[3sGe1]-0.49[3pzGe1] E( 5)= -3.5434: -0.12[3sGe0]+0.70[3pzGe0]+0.12[3sGe1]+0.70[3pzGe1] E( 6)= -1.9207: +0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]+0.50[3pxGe1] E( 7)= -1.9207: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] #================================================ # k = (0, 0.25, 0.25): - #================================================ HijR(0,0.25,0.25)= [ -14.38 0 0 0 -5.027 0 0 0] [ 0 -6.36 0 0 0 1.939 0 0] [ 0 0 -6.36 0 0 0 1.939 0] [ 0 0 0 -6.36 0 0 0 1.939] [ -5.027 0 0 0 -14.38 0 0 0] [ 0 1.939 0 0 0 -6.36 0 0] [ 0 0 1.939 0 0 0 -6.36 0] [ 0 0 0 1.939 0 0 0 -6.36] HijI(0,0.25,0.25)= [ 0 0 0 0 0 0 3.815 0] [ 0 0 0 0 0 0 0 4.848] [ 0 0 0 0 -3.815 0 0 0] [ 0 0 0 0 0 4.848 0 0] [ 0 0 3.815 0 0 0 0 0] [ 0 0 0 -4.848 0 0 0 0] [ -3.815 0 0 0 0 0 0 0] [ 0 -4.848 0 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -20.3226: ( 0.6876, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1650) ( 0.0000, 0.0000) ( 0.6876, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1650) ( 0.0000, 0.0000) -12.6769: ( -0.5331, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4646) ( 0.0000, 0.0000) ( 0.5331, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4646) ( 0.0000, 0.0000) -11.5813: ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.4999, 0.0001) ( 0.0000, 0.0000) ( -0.1858, -0.4641) ( 0.0000, 0.0000) ( 0.1857, 0.4643) -11.5813: ( 0.0000, 0.0000) ( 0.5002, 0.0000) ( 0.0000, 0.0000) ( 0.4998, 0.0001) ( 0.0000, 0.0000) ( -0.1859, 0.4641) ( 0.0000, 0.0000) ( -0.1856, 0.4643) -4.9748: ( 0.0000, -0.4646) ( 0.0000, 0.0000) ( 0.5331, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4646) ( 0.0000, 0.0000) ( -0.5331, 0.0000) ( 0.0000, 0.0000) -3.5057: ( 0.0000, 0.1650) ( 0.0000, 0.0000) ( 0.6876, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1650) ( 0.0000, 0.0000) ( 0.6876, 0.0000) ( 0.0000, 0.0000) -1.1387: ( 0.0000, 0.0000) ( 0.1857, 0.4642) ( 0.0000, 0.0000) ( 0.1857, 0.4642) ( 0.0000, 0.0000) ( 0.5000, -0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -1.1387: ( 0.0000, 0.0000) ( -0.1857, 0.4642) ( 0.0000, 0.0000) ( 0.1858, -0.4642) ( 0.0000, 0.0000) ( -0.5000, -0.0001) ( 0.0000, 0.0000) ( 0.5000, 0.0000) Molecular orbitals: E( 0)=-20.3226: +0.69[3sGe0]-0.16[3pzGe0]+0.69[3sGe1]+0.16[3pzGe1] E( 1)=-12.6769: -0.53[3sGe0]+0.46[3pzGe0]+0.53[3sGe1]-0.46[3pzGe1] E( 2)=-11.5813: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 3)=-11.5813: +0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -4.9748: +0.46[3sGe0]+0.53[3pzGe0]-0.46[3sGe1]-0.53[3pzGe1] E( 5)= -3.5057: -0.16[3sGe0]+0.69[3pzGe0]+0.16[3sGe1]+0.69[3pzGe1] E( 6)= -1.1387: +0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]+0.50[3pxGe1] E( 7)= -1.1387: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] #================================================ # k = (0, 0.3125, 0.3125): - #================================================ HijR(0,0.3125,0.3125)= [ -14.38 0 0 0 -3.95 0 0 0] [ 0 -6.36 0 0 0 1.524 0 0] [ 0 0 -6.36 0 0 0 1.524 0] [ 0 0 0 -6.36 0 0 0 1.524] [ -3.95 0 0 0 -14.38 0 0 0] [ 0 1.524 0 0 0 -6.36 0 0] [ 0 0 1.524 0 0 0 -6.36 0] [ 0 0 0 1.524 0 0 0 -6.36] HijI(0,0.3125,0.3125)= [ 0 0 0 0 0 0 4.486 0] [ 0 0 0 0 0 0 0 5.701] [ 0 0 0 0 -4.486 0 0 0] [ 0 0 0 0 0 5.701 0 0] [ 0 0 4.486 0 0 0 0 0] [ 0 0 0 -5.701 0 0 0 0] [ -4.486 0 0 0 0 0 0 0] [ 0 -5.701 0 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -19.6852: ( 0.6769, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2045) ( 0.0000, 0.0000) ( 0.6769, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2045) ( 0.0000, 0.0000) -13.8197: ( -0.5641, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4263) ( 0.0000, 0.0000) ( 0.5641, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4263) ( 0.0000, 0.0000) -12.2606: ( 0.0000, 0.0000) ( 0.5002, 0.0000) ( 0.0000, 0.0000) ( -0.4998, 0.0002) ( 0.0000, 0.0000) ( -0.1294, -0.4829) ( 0.0000, 0.0000) ( 0.1291, 0.4832) -12.2606: ( 0.0000, 0.0000) ( 0.4999, 0.0002) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.1291, 0.4831) ( 0.0000, 0.0000) ( -0.1293, 0.4829) -4.4938: ( 0.0000, -0.4263) ( 0.0000, 0.0000) ( 0.5641, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4263) ( 0.0000, 0.0000) ( -0.5641, 0.0000) ( 0.0000, 0.0000) -3.4813: ( 0.0000, 0.2045) ( 0.0000, 0.0000) ( 0.6769, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2045) ( 0.0000, 0.0000) ( 0.6769, 0.0000) ( 0.0000, 0.0000) -0.4594: ( 0.0000, 0.0000) ( 0.1293, 0.4830) ( 0.0000, 0.0000) ( 0.1291, 0.4830) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, -0.0002) -0.4594: ( 0.0000, 0.0000) ( -0.5000, 0.0001) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.1291, -0.4830) ( 0.0000, 0.0000) ( 0.1292, 0.4830) Molecular orbitals: E( 0)=-19.6852: +0.68[3sGe0]-0.20[3pzGe0]+0.68[3sGe1]+0.20[3pzGe1] E( 1)=-13.8197: -0.56[3sGe0]+0.43[3pzGe0]+0.56[3sGe1]-0.43[3pzGe1] E( 2)=-12.2606: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 3)=-12.2606: +0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -4.4938: +0.43[3sGe0]+0.56[3pzGe0]-0.43[3sGe1]-0.56[3pzGe1] E( 5)= -3.4813: -0.20[3sGe0]+0.68[3pzGe0]+0.20[3sGe1]+0.68[3pzGe1] E( 6)= -0.4594: +0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]+0.50[3pxGe1] E( 7)= -0.4594: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] #================================================ # k = (0, 0.375, 0.375): - #================================================ HijR(0,0.375,0.375)= [ -14.38 0 0 0 -2.721 0 0 0] [ 0 -6.36 0 0 0 1.049 0 0] [ 0 0 -6.36 0 0 0 1.049 0] [ 0 0 0 -6.36 0 0 0 1.049] [ -2.721 0 0 0 -14.38 0 0 0] [ 0 1.049 0 0 0 -6.36 0 0] [ 0 0 1.049 0 0 0 -6.36 0] [ 0 0 0 1.049 0 0 0 -6.36] HijI(0,0.375,0.375)= [ 0 0 0 0 0 0 4.984 0] [ 0 0 0 0 0 0 0 6.334] [ 0 0 0 0 -4.984 0 0 0] [ 0 0 0 0 0 6.334 0 0] [ 0 0 4.984 0 0 0 0 0] [ 0 0 0 -6.334 0 0 0 0] [ -4.984 0 0 0 0 0 0 0] [ 0 -6.334 0 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.9255: ( 0.6640, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2431) ( 0.0000, 0.0000) ( 0.6640, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2431) ( 0.0000, 0.0000) -14.9527: ( -0.5899, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3898) ( 0.0000, 0.0000) ( 0.5899, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.3898) ( 0.0000, 0.0000) -12.7804: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.0817, 0.4933) ( 0.0000, 0.0000) ( -0.0818, -0.4933) -12.7804: ( 0.0000, 0.0000) ( 0.4999, 0.0001) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.0817, 0.4933) ( 0.0000, 0.0000) ( -0.0818, 0.4932) -4.1160: ( 0.0000, -0.3898) ( 0.0000, 0.0000) ( 0.5899, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3898) ( 0.0000, 0.0000) ( -0.5899, 0.0000) ( 0.0000, 0.0000) -3.4858: ( 0.0000, 0.2431) ( 0.0000, 0.0000) ( 0.6640, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2431) ( 0.0000, 0.0000) ( 0.6640, 0.0000) ( 0.0000, 0.0000) 0.0604: ( 0.0000, 0.0000) ( 0.0817, 0.4932) ( 0.0000, 0.0000) ( 0.0819, 0.4933) ( 0.0000, 0.0000) ( 0.5000, -0.0001) ( 0.0000, 0.0000) ( 0.5000, 0.0000) 0.0604: ( 0.0000, 0.0000) ( -0.5000, 0.0001) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.0817, -0.4933) ( 0.0000, 0.0000) ( 0.0818, 0.4932) Molecular orbitals: E( 0)=-18.9255: +0.66[3sGe0]-0.24[3pzGe0]+0.66[3sGe1]+0.24[3pzGe1] E( 1)=-14.9527: -0.59[3sGe0]+0.39[3pzGe0]+0.59[3sGe1]-0.39[3pzGe1] E( 2)=-12.7804: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 3)=-12.7804: +0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -4.1160: +0.39[3sGe0]+0.59[3pzGe0]-0.39[3sGe1]-0.59[3pzGe1] E( 5)= -3.4858: -0.24[3sGe0]+0.66[3pzGe0]+0.24[3sGe1]+0.66[3pzGe1] E( 6)= 0.0604: +0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]+0.50[3pxGe1] E( 7)= 0.0604: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] #================================================ # k = (0, 0.4375, 0.4375): - #================================================ HijR(0,0.4375,0.4375)= [ -14.38 0 0 0 -1.387 0 0 0] [ 0 -6.36 0 0 0 0.535 0 0] [ 0 0 -6.36 0 0 0 0.535 0] [ 0 0 0 -6.36 0 0 0 0.535] [ -1.387 0 0 0 -14.38 0 0 0] [ 0 0.535 0 0 0 -6.36 0 0] [ 0 0 0.535 0 0 0 -6.36 0] [ 0 0 0 0.535 0 0 0 -6.36] HijI(0,0.4375,0.4375)= [ 0 0 0 0 0 0 5.291 0] [ 0 0 0 0 0 0 0 6.724] [ 0 0 0 0 -5.291 0 0 0] [ 0 0 0 0 0 6.724 0 0] [ 0 0 5.291 0 0 0 0 0] [ 0 0 0 -6.724 0 0 0 0] [ -5.291 0 0 0 0 0 0 0] [ 0 -6.724 0 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.0562: ( 0.6490, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2808) ( 0.0000, 0.0000) ( 0.6490, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2808) ( 0.0000, 0.0000) -16.0509: ( -0.6122, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3538) ( 0.0000, 0.0000) ( 0.6122, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.3538) ( 0.0000, 0.0000) -13.1055: ( 0.0000, 0.0000) ( -0.0397, 0.4983) ( 0.0000, 0.0000) ( 0.0396, -0.4985) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.4999, 0.0000) -13.1055: ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( 0.4999, -0.0000) ( 0.0000, 0.0000) ( -0.0396, 0.4983) ( 0.0000, 0.0000) ( -0.0396, 0.4986) -3.8371: ( 0.0000, -0.3538) ( 0.0000, 0.0000) ( 0.6122, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3538) ( 0.0000, 0.0000) ( -0.6122, 0.0000) ( 0.0000, 0.0000) -3.5359: ( 0.0000, 0.2808) ( 0.0000, 0.0000) ( 0.6490, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2808) ( 0.0000, 0.0000) ( 0.6490, 0.0000) ( 0.0000, 0.0000) 0.3855: ( 0.0000, 0.0000) ( 0.0396, 0.4986) ( 0.0000, 0.0000) ( 0.0395, 0.4982) ( 0.0000, 0.0000) ( 0.4998, 0.0002) ( 0.0000, 0.0000) ( 0.5002, 0.0000) 0.3855: ( 0.0000, 0.0000) ( 0.0395, -0.4983) ( 0.0000, 0.0000) ( -0.0396, 0.4985) ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.4999, 0.0001) Molecular orbitals: E( 0)=-18.0562: +0.65[3sGe0]-0.28[3pzGe0]+0.65[3sGe1]+0.28[3pzGe1] E( 1)=-16.0509: -0.61[3sGe0]+0.35[3pzGe0]+0.61[3sGe1]-0.35[3pzGe1] E( 2)=-13.1055: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 3)=-13.1055: +0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -3.8371: +0.35[3sGe0]+0.61[3pzGe0]-0.35[3sGe1]-0.61[3pzGe1] E( 5)= -3.5359: -0.28[3sGe0]+0.65[3pzGe0]+0.28[3sGe1]+0.65[3pzGe1] E( 6)= 0.3855: +0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]+0.50[3pxGe1] E( 7)= 0.3855: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] #================================================ # k = (0, 0.5, 0.5): - #================================================ HijR(0,0.5,0.5)= [ -14.38 0 0 0 0 0 0 0] [ 0 -6.36 0 0 0 0 0 0] [ 0 0 -6.36 0 0 0 0 0] [ 0 0 0 -6.36 0 0 0 0] [ 0 0 0 0 -14.38 0 0 0] [ 0 0 0 0 0 -6.36 0 0] [ 0 0 0 0 0 0 -6.36 0] [ 0 0 0 0 0 0 0 -6.36] HijI(0,0.5,0.5)= [ 0 0 0 0 0 0 5.395 0] [ 0 0 0 0 0 0 0 6.856] [ 0 0 0 0 -5.395 0 0 0] [ 0 0 0 0 0 6.856 0 0] [ 0 0 5.395 0 0 0 0 0] [ 0 0 0 -6.856 0 0 0 0] [ -5.395 0 0 0 0 0 0 0] [ 0 -6.856 0 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -17.0921: ( 0.0000, -0.6318) ( 0.0000, 0.0000) ( 0.0000, 0.3176) ( 0.0000, 0.0000) ( 0.6318, 0.0000) ( 0.0000, 0.0000) ( 0.3176, 0.0000) ( 0.0000, 0.0000) -17.0921: ( 0.6327, 0.0000) ( 0.0000, 0.0000) ( 0.3171, 0.0000) ( 0.0000, 0.0000) ( -0.0000, -0.6308) ( 0.0000, 0.0000) ( 0.0000, 0.3181) ( 0.0000, 0.0000) -13.2159: ( 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) -13.2159: ( 0.0000, 0.0000) ( 0.0000, -0.5000) ( 0.0000, 0.0000) ( 0.0000, -0.5000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) -3.6479: ( 0.3176, 0.0000) ( 0.0000, 0.0000) ( 0.6318, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3176) ( 0.0000, 0.0000) ( 0.0000, -0.6317) ( 0.0000, 0.0000) -3.6479: ( -0.3175, 0.0000) ( 0.0000, 0.0000) ( 0.6320, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3177) ( 0.0000, 0.0000) ( 0.0000, 0.6316) ( 0.0000, 0.0000) 0.4959: ( 0.0000, 0.0000) ( 0.0000, 0.5001) ( 0.0000, 0.0000) ( 0.0000, 0.4999) ( 0.0000, 0.0000) ( 0.4999, 0.0000) ( 0.0000, 0.0000) ( 0.5001, 0.0000) 0.4959: ( 0.0000, 0.0000) ( 0.0000, 0.5001) ( 0.0000, 0.0000) ( 0.0000, -0.4999) ( 0.0000, 0.0000) ( -0.4999, 0.0000) ( 0.0000, 0.0000) ( 0.5001, 0.0000) Molecular orbitals: E( 0)=-17.0921: +0.63[3sGe0]-0.32[3pzGe0]+0.63[3sGe1]+0.32[3pzGe1] E( 1)=-17.0921: +0.63[3sGe0]+0.32[3pzGe0]-0.63[3sGe1]-0.32[3pzGe1] E( 2)=-13.2159: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 3)=-13.2159: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -3.6479: +0.32[3sGe0]+0.63[3pzGe0]-0.32[3sGe1]-0.63[3pzGe1] E( 5)= -3.6479: -0.32[3sGe0]+0.63[3pzGe0]+0.32[3sGe1]+0.63[3pzGe1] E( 6)= 0.4959: +0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]+0.50[3pxGe1] E( 7)= 0.4959: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] #================================================ # k = (0.0666666666666667, 0.5, 0.5): - #================================================ HijR(0.0666666666666667,0.5,0.5)= [ -14.38 0 0 0 -0.7351 -0.5578 -0.006162 -0.5578] [ 0 -6.36 0 0 0.5578 0.2835 -0.7088 -0.00783] [ 0 0 -6.36 0 0.006162 -0.7088 0.2835 -0.7088] [ 0 0 0 -6.36 0.5578 -0.00783 -0.7088 0.2835] [ -0.7351 0.5578 0.006162 0.5578 -14.38 0 0 0] [ -0.5578 0.2835 -0.7088 -0.00783 0 -6.36 0 0] [ -0.006162 -0.7088 0.2835 -0.7088 0 0 -6.36 0] [ -0.5578 -0.00783 -0.7088 0.2835 0 0 0 -6.36] HijI(0.0666666666666667,0.5,0.5)= [ 0 0 0 0 0.07726 0.05862 5.307 0.05862] [ 0 0 0 0 -0.05862 -0.0298 0.0745 6.744] [ 0 0 0 0 -5.307 0.0745 -0.0298 0.0745] [ 0 0 0 0 -0.05862 6.744 0.0745 -0.0298] [ -0.07726 0.05862 5.307 0.05862 0 0 0 0] [ -0.05862 0.0298 -0.0745 -6.744 0 0 0 0] [ -5.307 -0.0745 0.0298 -0.0745 0 0 0 0] [ -0.05862 -6.744 -0.0745 0.0298 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -17.6099: ( 0.6396, -0.0476) ( -0.0274, 0.0051) ( 0.0019, 0.2952) ( -0.0274, 0.0051) ( 0.6413, 0.0000) ( 0.0277, 0.0031) ( 0.0200, 0.2945) ( 0.0277, 0.0031) -16.5551: ( -0.6200, 0.0413) ( -0.0405, 0.0078) ( -0.0044, 0.3324) ( -0.0405, 0.0078) ( 0.6213, 0.0000) ( -0.0410, -0.0051) ( -0.0265, -0.3314) ( -0.0410, -0.0051) -13.2256: ( -0.0133, -0.0033) ( 0.4943, 0.0000) ( -0.0088, 0.1051) ( 0.4943, 0.0000) ( 0.0027, 0.0135) ( -0.0229, 0.4938) ( 0.1054, -0.0039) ( -0.0229, 0.4938) -13.1400: ( 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) -3.7804: ( -0.2097, -0.2614) ( 0.0001, 0.0665) ( 0.6155, 0.0000) ( 0.0001, 0.0665) ( 0.0123, 0.3348) ( 0.0434, 0.0504) ( -0.4657, 0.4025) ( 0.0434, 0.0504) -3.5374: ( 0.1980, 0.2257) ( -0.0058, 0.0631) ( 0.6339, 0.0000) ( -0.0058, 0.0631) ( -0.0127, 0.3000) ( -0.0441, -0.0455) ( 0.4938, -0.3975) ( -0.0441, -0.0455) 0.4200: ( 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) 0.5085: ( 0.0065, 0.0006) ( 0.4947, 0.0000) ( 0.0075, 0.1022) ( 0.4947, 0.0000) ( 0.0003, 0.0065) ( 0.0197, -0.4943) ( -0.1018, -0.0115) ( 0.0197, -0.4943) Molecular orbitals: E( 0)=-17.6099: +0.64[3sGe0]-0.03[3pyGe0]+0.30[3pzGe0]-0.03[3pxGe0]+0.64[3sGe1]+0.03[3pyGe1]+0.30[3pzGe1]+0.03[3pxGe1] E( 1)=-16.5551: -0.62[3sGe0]-0.04[3pyGe0]-0.33[3pzGe0]-0.04[3pxGe0]+0.62[3sGe1]-0.04[3pyGe1]-0.33[3pzGe1]-0.04[3pxGe1] E( 2)=-13.2256: -0.01[3sGe0]+0.49[3pyGe0]-0.11[3pzGe0]+0.49[3pxGe0]+0.01[3sGe1]-0.49[3pyGe1]+0.11[3pzGe1]-0.49[3pxGe1] E( 3)=-13.1400: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -3.7804: -0.34[3sGe0]+0.07[3pyGe0]+0.62[3pzGe0]+0.07[3pxGe0]+0.34[3sGe1]+0.07[3pyGe1]-0.62[3pzGe1]+0.07[3pxGe1] E( 5)= -3.5374: +0.30[3sGe0]-0.06[3pyGe0]+0.63[3pzGe0]-0.06[3pxGe0]-0.30[3sGe1]-0.06[3pyGe1]+0.63[3pzGe1]-0.06[3pxGe1] E( 6)= 0.4200: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 7)= 0.5085: +0.49[3pyGe0]+0.10[3pzGe0]+0.49[3pxGe0]+0.49[3pyGe1]-0.10[3pzGe1]+0.49[3pxGe1] #================================================ # k = (0.133333333333333, 0.5, 0.5): - #================================================ HijR(0.133333333333333,0.5,0.5)= [ -14.38 0 0 0 -1.414 -1.073 -0.04849 -1.073] [ 0 -6.36 0 0 1.073 0.5455 -1.364 -0.06162] [ 0 0 -6.36 0 0.04849 -1.364 0.5455 -1.364] [ 0 0 0 -6.36 1.073 -0.06162 -1.364 0.5455] [ -1.414 1.073 0.04849 1.073 -14.38 0 0 0] [ -1.073 0.5455 -1.364 -0.06162 0 -6.36 0 0] [ -0.04849 -1.364 0.5455 -1.364 0 0 -6.36 0] [ -1.073 -0.06162 -1.364 0.5455 0 0 0 -6.36] HijI(0.133333333333333,0.5,0.5)= [ 0 0 0 0 0.3006 0.2281 5.049 0.2281] [ 0 0 0 0 -0.2281 -0.116 0.2899 6.416] [ 0 0 0 0 -5.049 0.2899 -0.116 0.2899] [ 0 0 0 0 -0.2281 6.416 0.2899 -0.116] [ -0.3006 0.2281 5.049 0.2281 0 0 0 0] [ -0.2281 0.116 -0.2899 -6.416 0 0 0 0] [ -5.049 -0.2899 0.116 -0.2899 0 0 0 0] [ -0.2281 -6.416 -0.2899 0.116 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.0684: ( 0.6427, -0.1007) ( -0.0456, 0.0167) ( 0.0045, 0.2684) ( -0.0456, 0.0167) ( 0.6506, 0.0000) ( 0.0477, 0.0094) ( 0.0371, 0.2658) ( 0.0477, 0.0094) -16.0749: ( -0.6019, 0.0741) ( -0.0971, 0.0371) ( -0.0253, 0.3317) ( -0.0971, 0.0371) ( 0.6064, 0.0000) ( -0.1009, -0.0249) ( -0.0656, -0.3261) ( -0.1009, -0.0249) -13.2088: ( -0.0539, -0.0253) ( 0.4745, 0.0000) ( -0.0421, 0.2106) ( 0.4745, 0.0000) ( 0.0185, 0.0566) ( -0.0584, 0.4709) ( 0.2142, -0.0158) ( -0.0584, 0.4709) -12.9204: ( 0.0000, 0.0000) ( -0.0463, 0.4979) ( 0.0000, 0.0000) ( 0.0463, -0.4979) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -4.0801: ( -0.2544, -0.2483) ( 0.0038, 0.1258) ( 0.5847, 0.0000) ( 0.0038, 0.1258) ( 0.0257, 0.3546) ( 0.0937, 0.0841) ( -0.3772, 0.4468) ( 0.0937, 0.0841) -3.3030: ( 0.2150, 0.1796) ( -0.0251, 0.1188) ( 0.6261, 0.0000) ( -0.0251, 0.1188) ( -0.0296, 0.2786) ( -0.1006, -0.0679) ( 0.4500, -0.4354) ( -0.1006, -0.0679) 0.2004: ( 0.0000, 0.0000) ( 0.0463, -0.4979) ( 0.0000, 0.0000) ( -0.0463, 0.4979) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) 0.5353: ( 0.0244, 0.0042) ( 0.4807, 0.0000) ( 0.0300, 0.1905) ( 0.4807, 0.0000) ( 0.0026, 0.0246) ( 0.0321, -0.4796) ( -0.1881, -0.0427) ( 0.0321, -0.4796) Molecular orbitals: E( 0)=-18.0684: +0.65[3sGe0]-0.05[3pyGe0]+0.27[3pzGe0]-0.05[3pxGe0]+0.65[3sGe1]+0.05[3pyGe1]+0.27[3pzGe1]+0.05[3pxGe1] E( 1)=-16.0749: -0.61[3sGe0]-0.10[3pyGe0]-0.33[3pzGe0]-0.10[3pxGe0]+0.61[3sGe1]-0.10[3pyGe1]-0.33[3pzGe1]-0.10[3pxGe1] E( 2)=-13.2088: -0.06[3sGe0]+0.47[3pyGe0]-0.21[3pzGe0]+0.47[3pxGe0]+0.06[3sGe1]-0.47[3pyGe1]+0.21[3pzGe1]-0.47[3pxGe1] E( 3)=-12.9204: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -4.0801: -0.36[3sGe0]+0.13[3pyGe0]+0.58[3pzGe0]+0.13[3pxGe0]+0.36[3sGe1]+0.13[3pyGe1]-0.58[3pzGe1]+0.13[3pxGe1] E( 5)= -3.3030: +0.28[3sGe0]-0.12[3pyGe0]+0.63[3pzGe0]-0.12[3pxGe0]-0.28[3sGe1]-0.12[3pyGe1]+0.63[3pzGe1]-0.12[3pxGe1] E( 6)= 0.2004: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.5353: +0.02[3sGe0]+0.48[3pyGe0]+0.19[3pzGe0]+0.48[3pxGe0]+0.02[3sGe1]+0.48[3pyGe1]-0.19[3pzGe1]+0.48[3pxGe1] #================================================ # k = (0.2, 0.5, 0.5): - #================================================ HijR(0.2,0.5,0.5)= [ -14.38 0 0 0 -1.987 -1.508 -0.1592 -1.508] [ 0 -6.36 0 0 1.508 0.7665 -1.916 -0.2023] [ 0 0 -6.36 0 0.1592 -1.916 0.7665 -1.916] [ 0 0 0 -6.36 1.508 -0.2023 -1.916 0.7665] [ -1.987 1.508 0.1592 1.508 -14.38 0 0 0] [ -1.508 0.7665 -1.916 -0.2023 0 -6.36 0 0] [ -0.1592 -1.916 0.7665 -1.916 0 0 -6.36 0] [ -1.508 -0.2023 -1.916 0.7665 0 0 0 -6.36] HijI(0.2,0.5,0.5)= [ 0 0 0 0 0.6457 0.49 4.641 0.49] [ 0 0 0 0 -0.49 -0.2491 0.6226 5.898] [ 0 0 0 0 -4.641 0.6226 -0.2491 0.6226] [ 0 0 0 0 -0.49 5.898 0.6226 -0.2491] [ -0.6457 0.49 4.641 0.49 0 0 0 0] [ -0.49 0.2491 -0.6226 -5.898 0 0 0 0] [ -4.641 -0.6226 0.2491 -0.6226 0 0 0 0] [ -0.49 -5.898 -0.6226 0.2491 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.4470: ( 0.6398, -0.1596) ( -0.0575, 0.0305) ( 0.0048, 0.2380) ( -0.0575, 0.0305) ( 0.6594, 0.0000) ( 0.0632, 0.0157) ( 0.0529, 0.2321) ( 0.0632, 0.0157) -15.7664: ( -0.5704, 0.0969) ( -0.1615, 0.0873) ( -0.0709, 0.3047) ( -0.1615, 0.0873) ( 0.5785, 0.0000) ( -0.1738, -0.0590) ( -0.1210, -0.2885) ( -0.1738, -0.0590) -13.0466: ( -0.1099, -0.0744) ( 0.4346, 0.0000) ( -0.1131, 0.3031) ( 0.4346, 0.0000) ( 0.0422, 0.1258) ( -0.1167, 0.4186) ( 0.3224, -0.0276) ( -0.1167, 0.4186) -12.5827: ( 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) -4.5335: ( -0.2717, -0.2702) ( 0.0140, 0.1731) ( 0.5411, 0.0000) ( 0.0140, 0.1731) ( 0.0329, 0.3818) ( 0.1238, 0.1218) ( -0.3472, 0.4150) ( 0.1238, 0.1218) -2.9587: ( 0.1882, 0.1671) ( -0.0573, 0.1622) ( 0.6144, 0.0000) ( -0.0573, 0.1622) ( -0.0438, 0.2478) ( -0.1456, -0.0916) ( 0.4817, -0.3814) ( -0.1456, -0.0916) -0.1373: ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.0778, 0.4939) ( 0.0000, 0.0000) ( -0.0778, -0.4939) 0.5523: ( 0.0500, 0.0116) ( 0.4620, 0.0000) ( 0.0688, 0.2564) ( 0.4620, 0.0000) ( 0.0082, 0.0507) ( 0.0317, -0.4609) ( -0.2511, -0.0862) ( 0.0317, -0.4609) Molecular orbitals: E( 0)=-18.4470: +0.66[3sGe0]-0.07[3pyGe0]+0.24[3pzGe0]-0.07[3pxGe0]+0.66[3sGe1]+0.07[3pyGe1]+0.24[3pzGe1]+0.07[3pxGe1] E( 1)=-15.7664: -0.58[3sGe0]-0.18[3pyGe0]-0.31[3pzGe0]-0.18[3pxGe0]+0.58[3sGe1]-0.18[3pyGe1]-0.31[3pzGe1]-0.18[3pxGe1] E( 2)=-13.0466: -0.13[3sGe0]+0.43[3pyGe0]-0.32[3pzGe0]+0.43[3pxGe0]+0.13[3sGe1]-0.43[3pyGe1]+0.32[3pzGe1]-0.43[3pxGe1] E( 3)=-12.5827: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -4.5335: -0.38[3sGe0]+0.17[3pyGe0]+0.54[3pzGe0]+0.17[3pxGe0]+0.38[3sGe1]+0.17[3pyGe1]-0.54[3pzGe1]+0.17[3pxGe1] E( 5)= -2.9587: +0.25[3sGe0]-0.17[3pyGe0]+0.61[3pzGe0]-0.17[3pxGe0]-0.25[3sGe1]-0.17[3pyGe1]+0.61[3pzGe1]-0.17[3pxGe1] E( 6)= -0.1373: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.5523: +0.05[3sGe0]+0.46[3pyGe0]+0.27[3pzGe0]+0.46[3pxGe0]+0.05[3sGe1]+0.46[3pyGe1]-0.27[3pzGe1]+0.46[3pxGe1] #================================================ # k = (0.266666666666667, 0.5, 0.5): - #================================================ HijR(0.266666666666667,0.5,0.5)= [ -14.38 0 0 0 -2.413 -1.831 -0.363 -1.831] [ 0 -6.36 0 0 1.831 0.9309 -2.327 -0.4613] [ 0 0 -6.36 0 0.363 -2.327 0.9309 -2.327] [ 0 0 0 -6.36 1.831 -0.4613 -2.327 0.9309] [ -2.413 1.831 0.363 1.831 -14.38 0 0 0] [ -1.831 0.9309 -2.327 -0.4613 0 -6.36 0 0] [ -0.363 -2.327 0.9309 -2.327 0 0 -6.36 0] [ -1.831 -0.4613 -2.327 0.9309 0 0 0 -6.36] HijI(0.266666666666667,0.5,0.5)= [ 0 0 0 0 1.075 0.8154 4.113 0.8154] [ 0 0 0 0 -0.8154 -0.4145 1.036 5.227] [ 0 0 0 0 -4.113 1.036 -0.4145 1.036] [ 0 0 0 0 -0.8154 5.227 1.036 -0.4145] [ -1.075 0.8154 4.113 0.8154 0 0 0 0] [ -0.8154 0.4145 -1.036 -5.227 0 0 0 0] [ -4.113 -1.036 0.4145 -1.036 0 0 0 0] [ -0.8154 -5.227 -1.036 0.4145 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.7375: ( 0.6287, -0.2249) ( -0.0651, 0.0441) ( 0.0008, 0.2043) ( -0.0651, 0.0441) ( 0.6677, 0.0000) ( 0.0762, 0.0196) ( 0.0681, 0.1926) ( 0.0762, 0.0196) -15.6976: ( -0.5258, 0.1194) ( -0.2093, 0.1362) ( -0.1286, 0.2608) ( -0.2093, 0.1362) ( 0.5392, 0.0000) ( -0.2342, -0.0865) ( -0.1832, -0.2258) ( -0.2342, -0.0865) -12.6564: ( -0.1372, -0.1330) ( 0.3819, 0.0107) ( -0.2268, 0.3465) ( 0.3819, 0.0107) ( 0.0361, 0.1876) ( -0.2002, 0.3254) ( 0.4141, 0.0000) ( -0.2002, 0.3254) -12.1708: ( 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) -5.0922: ( -0.2916, -0.2978) ( 0.0355, 0.2074) ( 0.4876, 0.0000) ( 0.0355, 0.2074) ( 0.0380, 0.4151) ( 0.1350, 0.1614) ( -0.3159, 0.3715) ( 0.1350, 0.1614) -2.5534: ( 0.1453, 0.1584) ( -0.1022, 0.1883) ( 0.6017, 0.0000) ( -0.1022, 0.1883) ( -0.0544, 0.2080) ( -0.1783, -0.1187) ( 0.5319, -0.2812) ( -0.1783, -0.1187) -0.5492: ( 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) 0.5371: ( 0.0804, 0.0213) ( 0.4419, 0.0000) ( 0.1260, 0.2942) ( 0.4419, 0.0000) ( 0.0190, 0.0810) ( 0.0130, -0.4418) ( -0.2904, -0.1346) ( 0.0130, -0.4418) Molecular orbitals: E( 0)=-18.7375: +0.67[3sGe0]-0.08[3pyGe0]+0.20[3pzGe0]-0.08[3pxGe0]+0.67[3sGe1]+0.08[3pyGe1]+0.20[3pzGe1]+0.08[3pxGe1] E( 1)=-15.6976: -0.54[3sGe0]-0.25[3pyGe0]-0.29[3pzGe0]-0.25[3pxGe0]+0.54[3sGe1]-0.25[3pyGe1]-0.29[3pzGe1]-0.25[3pxGe1] E( 2)=-12.6564: -0.19[3sGe0]+0.38[3pyGe0]-0.41[3pzGe0]+0.38[3pxGe0]+0.19[3sGe1]-0.38[3pyGe1]+0.41[3pzGe1]-0.38[3pxGe1] E( 3)=-12.1708: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -5.0922: -0.42[3sGe0]+0.21[3pyGe0]+0.49[3pzGe0]+0.21[3pxGe0]+0.42[3sGe1]+0.21[3pyGe1]-0.49[3pzGe1]+0.21[3pxGe1] E( 5)= -2.5534: +0.21[3sGe0]-0.21[3pyGe0]+0.60[3pzGe0]-0.21[3pxGe0]-0.21[3sGe1]-0.21[3pyGe1]+0.60[3pzGe1]-0.21[3pxGe1] E( 6)= -0.5492: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.5371: +0.08[3sGe0]+0.44[3pyGe0]+0.32[3pzGe0]+0.44[3pxGe0]+0.08[3sGe1]+0.44[3pyGe1]-0.32[3pzGe1]+0.44[3pxGe1] #================================================ # k = (0.333333333333333, 0.5, 0.5): - #================================================ HijR(0.333333333333333,0.5,0.5)= [ -14.38 0 0 0 -2.666 -2.023 -0.6744 -2.023] [ 0 -6.36 0 0 2.023 1.028 -2.571 -0.857] [ 0 0 -6.36 0 0.6744 -2.571 1.028 -2.571] [ 0 0 0 -6.36 2.023 -0.857 -2.571 1.028] [ -2.666 2.023 0.6744 2.023 -14.38 0 0 0] [ -2.023 1.028 -2.571 -0.857 0 -6.36 0 0] [ -0.6744 -2.571 1.028 -2.571 0 0 -6.36 0] [ -2.023 -0.857 -2.571 1.028 0 0 0 -6.36] HijI(0.333333333333333,0.5,0.5)= [ 0 0 0 0 1.539 1.168 3.504 1.168] [ 0 0 0 0 -1.168 -0.5937 1.484 4.453] [ 0 0 0 0 -3.504 1.484 -0.5937 1.484] [ 0 0 0 0 -1.168 4.453 1.484 -0.5937] [ -1.539 1.168 3.504 1.168 0 0 0 0] [ -1.168 0.5937 -1.484 -4.453 0 0 0 0] [ -3.504 -1.484 0.5937 -1.484 0 0 0 0] [ -1.168 -4.453 -1.484 0.5937 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.9409: ( 0.6065, -0.2968) ( -0.0697, 0.0558) ( -0.0096, 0.1674) ( -0.0697, 0.0558) ( 0.6752, 0.0000) ( 0.0872, 0.0195) ( 0.0822, 0.1462) ( 0.0872, 0.0195) -15.7947: ( -0.4797, 0.1587) ( -0.2295, 0.1685) ( -0.1753, 0.2276) ( -0.2295, 0.1685) ( 0.5053, 0.0000) ( -0.2709, -0.0879) ( -0.2379, -0.1610) ( -0.2709, -0.0879) -12.1092: ( -0.1394, -0.1425) ( 0.3354, -0.0378) ( -0.2951, 0.3813) ( 0.3354, -0.0378) ( 0.0274, 0.1974) ( -0.2351, 0.2421) ( 0.4821, 0.0000) ( -0.2351, 0.2421) -11.7475: ( 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) -5.6919: ( -0.3507, 0.2891) ( 0.2329, -0.0501) ( 0.0495, -0.4213) ( 0.2329, -0.0501) ( 0.4545, 0.0000) ( 0.2115, -0.1095) ( 0.3062, 0.2935) ( 0.2115, -0.1095) -2.1445: ( 0.0945, 0.1406) ( -0.1599, 0.1895) ( 0.5902, 0.0000) ( -0.1599, 0.1895) ( -0.0594, 0.1586) ( -0.1994, -0.1474) ( 0.5742, -0.1364) ( -0.1994, -0.1474) -0.9725: ( 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) 0.4812: ( -0.0376, 0.1110) ( -0.0309, 0.4217) ( -0.3088, 0.1825) ( -0.0309, 0.4217) ( -0.1135, 0.0294) ( 0.4229, 0.0000) ( 0.2046, -0.2946) ( 0.4229, 0.0000) Molecular orbitals: E( 0)=-18.9409: +0.68[3sGe0]-0.09[3pyGe0]-0.17[3pzGe0]-0.09[3pxGe0]+0.68[3sGe1]+0.09[3pyGe1]+0.17[3pzGe1]+0.09[3pxGe1] E( 1)=-15.7947: -0.51[3sGe0]-0.28[3pyGe0]-0.29[3pzGe0]-0.28[3pxGe0]+0.51[3sGe1]-0.28[3pyGe1]-0.29[3pzGe1]-0.28[3pxGe1] E( 2)=-12.1092: -0.20[3sGe0]+0.34[3pyGe0]-0.48[3pzGe0]+0.34[3pxGe0]+0.20[3sGe1]-0.34[3pyGe1]+0.48[3pzGe1]-0.34[3pxGe1] E( 3)=-11.7475: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -5.6919: -0.45[3sGe0]+0.24[3pyGe0]+0.42[3pzGe0]+0.24[3pxGe0]+0.45[3sGe1]+0.24[3pyGe1]+0.42[3pzGe1]+0.24[3pxGe1] E( 5)= -2.1445: +0.17[3sGe0]-0.25[3pyGe0]+0.59[3pzGe0]-0.25[3pxGe0]-0.17[3sGe1]-0.25[3pyGe1]+0.59[3pzGe1]-0.25[3pxGe1] E( 6)= -0.9725: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.4812: -0.12[3sGe0]-0.42[3pyGe0]-0.36[3pzGe0]-0.42[3pxGe0]-0.12[3sGe1]+0.42[3pyGe1]+0.36[3pzGe1]+0.42[3pxGe1] #================================================ # k = (0.4, 0.5, 0.5): - #================================================ HijR(0.4,0.5,0.5)= [ -14.38 0 0 0 -2.735 -2.076 -1.096 -2.076] [ 0 -6.36 0 0 2.076 1.055 -2.638 -1.392] [ 0 0 -6.36 0 1.096 -2.638 1.055 -2.638] [ 0 0 0 -6.36 2.076 -1.392 -2.638 1.055] [ -2.735 2.076 1.096 2.076 -14.38 0 0 0] [ -2.076 1.055 -2.638 -1.392 0 -6.36 0 0] [ -1.096 -2.638 1.055 -2.638 0 0 -6.36 0] [ -2.076 -1.392 -2.638 1.055 0 0 0 -6.36] HijI(0.4,0.5,0.5)= [ 0 0 0 0 1.987 1.508 2.857 1.508] [ 0 0 0 0 -1.508 -0.7665 1.916 3.63] [ 0 0 0 0 -2.857 1.916 -0.7665 1.916] [ 0 0 0 0 -1.508 3.63 1.916 -0.7665] [ -1.987 1.508 2.857 1.508 0 0 0 0] [ -1.508 0.7665 -1.916 -3.63 0 0 0 0] [ -2.857 -1.916 0.7665 -1.916 0 0 0 0] [ -1.508 -3.63 -1.916 0.7665 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -19.0657: ( 0.5698, -0.3732) ( -0.0721, 0.0646) ( -0.0279, 0.1283) ( -0.0721, 0.0646) ( 0.6812, 0.0000) ( 0.0957, 0.0145) ( 0.0937, 0.0920) ( 0.0957, 0.0145) -15.9325: ( -0.4306, 0.2203) ( -0.2308, 0.1900) ( -0.2033, 0.2145) ( -0.2308, 0.1900) ( 0.4837, 0.0000) ( -0.2920, -0.0640) ( -0.2787, -0.0984) ( -0.2920, -0.0640) -11.5647: ( -0.1080, -0.1100) ( 0.2909, -0.0991) ( -0.3484, 0.4074) ( 0.2909, -0.0991) ( 0.0134, 0.1536) ( -0.2644, 0.1566) ( 0.5361, 0.0000) ( -0.2644, 0.1566) -11.3920: ( 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) -6.2381: ( -0.3716, 0.3243) ( 0.2382, -0.1009) ( 0.0782, -0.3416) ( 0.2382, -0.1009) ( 0.4932, 0.0000) ( 0.2458, -0.0806) ( 0.2836, 0.2059) ( 0.2458, -0.0806) -1.7972: ( 0.0534, 0.0986) ( -0.2095, 0.1747) ( 0.5787, -0.0606) ( -0.2095, 0.1747) ( -0.0429, 0.1037) ( -0.2266, -0.1520) ( 0.5819, 0.0000) ( -0.2266, -0.1520) -1.3280: ( 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) 0.3981: ( -0.0676, 0.1336) ( -0.1093, 0.3918) ( -0.3088, 0.2264) ( -0.1093, 0.3918) ( -0.1468, 0.0292) ( 0.4068, 0.0000) ( 0.3010, -0.2367) ( 0.4068, 0.0000) Molecular orbitals: E( 0)=-19.0657: +0.68[3sGe0]-0.10[3pyGe0]-0.13[3pzGe0]-0.10[3pxGe0]+0.68[3sGe1]+0.10[3pyGe1]+0.13[3pzGe1]+0.10[3pxGe1] E( 1)=-15.9325: -0.48[3sGe0]-0.30[3pyGe0]-0.30[3pzGe0]-0.30[3pxGe0]+0.48[3sGe1]-0.30[3pyGe1]-0.30[3pzGe1]-0.30[3pxGe1] E( 2)=-11.5647: -0.15[3sGe0]+0.31[3pyGe0]-0.54[3pzGe0]+0.31[3pxGe0]+0.15[3sGe1]-0.31[3pyGe1]+0.54[3pzGe1]-0.31[3pxGe1] E( 3)=-11.3920: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -6.2381: -0.49[3sGe0]+0.26[3pyGe0]+0.35[3pzGe0]+0.26[3pxGe0]+0.49[3sGe1]+0.26[3pyGe1]+0.35[3pzGe1]+0.26[3pxGe1] E( 5)= -1.7972: +0.11[3sGe0]-0.27[3pyGe0]+0.58[3pzGe0]-0.27[3pxGe0]-0.11[3sGe1]-0.27[3pyGe1]+0.58[3pzGe1]-0.27[3pxGe1] E( 6)= -1.3280: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.3981: -0.15[3sGe0]-0.41[3pyGe0]-0.38[3pzGe0]-0.41[3pxGe0]-0.15[3sGe1]+0.41[3pyGe1]+0.38[3pzGe1]+0.41[3pxGe1] #================================================ # k = (0.466666666666667, 0.5, 0.5): - #================================================ HijR(0.466666666666667,0.5,0.5)= [ -14.38 0 0 0 -2.627 -1.994 -1.616 -1.994] [ 0 -6.36 0 0 1.994 1.013 -2.534 -2.054] [ 0 0 -6.36 0 1.616 -2.534 1.013 -2.534] [ 0 0 0 -6.36 1.994 -2.054 -2.534 1.013] [ -2.627 1.994 1.616 1.994 -14.38 0 0 0] [ -1.994 1.013 -2.534 -2.054 0 -6.36 0 0] [ -1.616 -2.534 1.013 -2.534 0 0 -6.36 0] [ -1.994 -2.054 -2.534 1.013 0 0 0 -6.36] HijI(0.466666666666667,0.5,0.5)= [ 0 0 0 0 2.366 1.795 2.214 1.795] [ 0 0 0 0 -1.795 -0.9125 2.281 2.814] [ 0 0 0 0 -2.214 2.281 -0.9125 2.281] [ 0 0 0 0 -1.795 2.814 2.281 -0.9125] [ -2.366 1.795 2.214 1.795 0 0 0 0] [ -1.795 0.9125 -2.281 -2.814 0 0 0 0] [ -2.214 -2.281 0.9125 -2.281 0 0 0 0] [ -1.795 -2.814 -2.281 0.9125 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -19.1237: ( 0.5167, -0.4491) ( -0.0724, 0.0701) ( -0.0550, 0.0896) ( -0.0724, 0.0701) ( 0.6846, 0.0000) ( 0.1006, 0.0054) ( 0.1003, 0.0315) ( 0.1006, 0.0054) -16.0226: ( -0.3696, 0.2957) ( -0.2217, 0.2073) ( -0.2141, 0.2142) ( -0.2217, 0.2073) ( 0.4734, 0.0000) ( -0.3026, -0.0233) ( -0.3010, -0.0335) ( -0.3026, -0.0233) -11.2091: ( -0.0420, -0.0422) ( 0.2368, -0.1690) ( -0.3929, 0.4157) ( 0.2368, -0.1690) ( 0.0018, 0.0596) ( -0.2854, 0.0560) ( 0.5720, 0.0000) ( -0.2854, 0.0560) -11.1864: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.3178, 0.3860) ( 0.0000, 0.0000) ( -0.3178, -0.3860) -6.5863: ( -0.3780, 0.3600) ( 0.2160, -0.1634) ( 0.1454, -0.2441) ( 0.2160, -0.1634) ( 0.5220, 0.0000) ( 0.2691, -0.0307) ( 0.2737, 0.0765) ( 0.2691, -0.0307) -1.5891: ( 0.0253, 0.0312) ( -0.2088, 0.1967) ( 0.4953, -0.2975) ( -0.2088, 0.1967) ( -0.0056, 0.0398) ( -0.2802, -0.0611) ( 0.5778, 0.0000) ( -0.2802, -0.0611) -1.5336: ( 0.0000, 0.0000) ( -0.5000, 0.0000) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.3178, -0.3860) ( 0.0000, 0.0000) ( 0.3178, 0.3860) 0.3308: ( -0.1067, 0.1350) ( -0.2215, 0.3293) ( -0.2928, 0.2639) ( -0.2215, 0.3293) ( -0.1715, 0.0132) ( 0.3969, 0.0000) ( 0.3824, -0.0956) ( 0.3969, 0.0000) Molecular orbitals: E( 0)=-19.1237: +0.68[3sGe0]-0.10[3pyGe0]-0.11[3pzGe0]-0.10[3pxGe0]+0.68[3sGe1]+0.10[3pyGe1]+0.11[3pzGe1]+0.10[3pxGe1] E( 1)=-16.0226: -0.47[3sGe0]-0.30[3pyGe0]-0.30[3pzGe0]-0.30[3pxGe0]+0.47[3sGe1]-0.30[3pyGe1]-0.30[3pzGe1]-0.30[3pxGe1] E( 2)=-11.2091: -0.06[3sGe0]+0.29[3pyGe0]-0.57[3pzGe0]+0.29[3pxGe0]+0.06[3sGe1]-0.29[3pyGe1]+0.57[3pzGe1]-0.29[3pxGe1] E( 3)=-11.1864: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -6.5863: -0.52[3sGe0]+0.27[3pyGe0]+0.28[3pzGe0]+0.27[3pxGe0]+0.52[3sGe1]+0.27[3pyGe1]+0.28[3pzGe1]+0.27[3pxGe1] E( 5)= -1.5891: +0.04[3sGe0]-0.29[3pyGe0]+0.58[3pzGe0]-0.29[3pxGe0]-0.04[3sGe1]-0.29[3pyGe1]+0.58[3pzGe1]-0.29[3pxGe1] E( 6)= -1.5336: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 7)= 0.3308: -0.17[3sGe0]-0.40[3pyGe0]-0.39[3pzGe0]-0.40[3pxGe0]-0.17[3sGe1]+0.40[3pyGe1]+0.39[3pzGe1]+0.40[3pxGe1] #================================================ # k = (0.533333333333333, 0.5, 0.5): - #================================================ HijR(0.533333333333333,0.5,0.5)= [ -14.38 0 0 0 -2.366 -1.795 -2.214 -1.795] [ 0 -6.36 0 0 1.795 0.9125 -2.281 -2.814] [ 0 0 -6.36 0 2.214 -2.281 0.9125 -2.281] [ 0 0 0 -6.36 1.795 -2.814 -2.281 0.9125] [ -2.366 1.795 2.214 1.795 -14.38 0 0 0] [ -1.795 0.9125 -2.281 -2.814 0 -6.36 0 0] [ -2.214 -2.281 0.9125 -2.281 0 0 -6.36 0] [ -1.795 -2.814 -2.281 0.9125 0 0 0 -6.36] HijI(0.533333333333333,0.5,0.5)= [ 0 0 0 0 2.627 1.994 1.616 1.994] [ 0 0 0 0 -1.994 -1.013 2.534 2.054] [ 0 0 0 0 -1.616 2.534 -1.013 2.534] [ 0 0 0 0 -1.994 2.054 2.534 -1.013] [ -2.627 1.994 1.616 1.994 0 0 0 0] [ -1.994 1.013 -2.534 -2.054 0 0 0 0] [ -1.616 -2.534 1.013 -2.534 0 0 0 0] [ -1.994 -2.054 -2.534 1.013 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -19.1237: ( 0.4491, -0.5167) ( -0.0701, 0.0724) ( -0.0896, 0.0550) ( -0.0701, 0.0724) ( 0.6846, 0.0000) ( 0.1006, -0.0054) ( 0.1003, -0.0315) ( 0.1006, -0.0054) -16.0226: ( -0.2957, 0.3696) ( -0.2073, 0.2217) ( -0.2142, 0.2141) ( -0.2073, 0.2217) ( 0.4734, 0.0000) ( -0.3026, 0.0233) ( -0.3010, 0.0335) ( -0.3026, 0.0233) -11.2091: ( 0.0422, 0.0420) ( 0.1690, -0.2368) ( -0.4157, 0.3929) ( 0.1690, -0.2368) ( 0.0018, -0.0596) ( -0.2854, -0.0560) ( 0.5720, 0.0000) ( -0.2854, -0.0560) -11.1864: ( 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) -6.5863: ( -0.3600, 0.3780) ( 0.1634, -0.2160) ( 0.2441, -0.1454) ( 0.1634, -0.2160) ( 0.5220, 0.0000) ( 0.2691, 0.0307) ( 0.2737, -0.0765) ( 0.2691, 0.0307) -1.5891: ( -0.0312, -0.0253) ( -0.1967, 0.2088) ( 0.2975, -0.4953) ( -0.1967, 0.2088) ( -0.0056, -0.0398) ( -0.2802, 0.0611) ( 0.5778, 0.0000) ( -0.2802, 0.0611) -1.5336: ( 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) 0.3308: ( -0.1350, 0.1067) ( -0.3293, 0.2215) ( -0.2639, 0.2928) ( -0.3293, 0.2215) ( -0.1715, -0.0132) ( 0.3969, 0.0000) ( 0.3824, 0.0956) ( 0.3969, 0.0000) Molecular orbitals: E( 0)=-19.1237: +0.68[3sGe0]-0.10[3pyGe0]-0.11[3pzGe0]-0.10[3pxGe0]+0.68[3sGe1]+0.10[3pyGe1]+0.11[3pzGe1]+0.10[3pxGe1] E( 1)=-16.0226: -0.47[3sGe0]-0.30[3pyGe0]-0.30[3pzGe0]-0.30[3pxGe0]+0.47[3sGe1]-0.30[3pyGe1]-0.30[3pzGe1]-0.30[3pxGe1] E( 2)=-11.2091: +0.06[3sGe0]+0.29[3pyGe0]-0.57[3pzGe0]+0.29[3pxGe0]+0.06[3sGe1]-0.29[3pyGe1]+0.57[3pzGe1]-0.29[3pxGe1] E( 3)=-11.1864: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -6.5863: -0.52[3sGe0]+0.27[3pyGe0]+0.28[3pzGe0]+0.27[3pxGe0]+0.52[3sGe1]+0.27[3pyGe1]+0.28[3pzGe1]+0.27[3pxGe1] E( 5)= -1.5891: -0.04[3sGe0]-0.29[3pyGe0]+0.58[3pzGe0]-0.29[3pxGe0]-0.04[3sGe1]-0.29[3pyGe1]+0.58[3pzGe1]-0.29[3pxGe1] E( 6)= -1.5336: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 7)= 0.3308: -0.17[3sGe0]-0.40[3pyGe0]-0.39[3pzGe0]-0.40[3pxGe0]-0.17[3sGe1]+0.40[3pyGe1]+0.39[3pzGe1]+0.40[3pxGe1] #================================================ # k = (0.6, 0.5, 0.5): - #================================================ HijR(0.6,0.5,0.5)= [ -14.38 0 0 0 -1.987 -1.508 -2.857 -1.508] [ 0 -6.36 0 0 1.508 0.7665 -1.916 -3.63] [ 0 0 -6.36 0 2.857 -1.916 0.7665 -1.916] [ 0 0 0 -6.36 1.508 -3.63 -1.916 0.7665] [ -1.987 1.508 2.857 1.508 -14.38 0 0 0] [ -1.508 0.7665 -1.916 -3.63 0 -6.36 0 0] [ -2.857 -1.916 0.7665 -1.916 0 0 -6.36 0] [ -1.508 -3.63 -1.916 0.7665 0 0 0 -6.36] HijI(0.6,0.5,0.5)= [ 0 0 0 0 2.735 2.076 1.096 2.076] [ 0 0 0 0 -2.076 -1.055 2.638 1.392] [ 0 0 0 0 -1.096 2.638 -1.055 2.638] [ 0 0 0 0 -2.076 1.392 2.638 -1.055] [ -2.735 2.076 1.096 2.076 0 0 0 0] [ -2.076 1.055 -2.638 -1.392 0 0 0 0] [ -1.096 -2.638 1.055 -2.638 0 0 0 0] [ -2.076 -1.392 -2.638 1.055 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -19.0657: ( 0.3732, -0.5698) ( -0.0646, 0.0721) ( -0.1283, 0.0279) ( -0.0646, 0.0721) ( 0.6812, 0.0000) ( 0.0957, -0.0145) ( 0.0937, -0.0920) ( 0.0957, -0.0145) -15.9325: ( -0.2203, 0.4306) ( -0.1900, 0.2308) ( -0.2145, 0.2033) ( -0.1900, 0.2308) ( 0.4837, 0.0000) ( -0.2920, 0.0640) ( -0.2787, 0.0984) ( -0.2920, 0.0640) -11.5647: ( 0.1100, 0.1080) ( 0.0991, -0.2909) ( -0.4074, 0.3484) ( 0.0991, -0.2909) ( 0.0134, -0.1536) ( -0.2644, -0.1566) ( 0.5361, 0.0000) ( -0.2644, -0.1566) -11.3920: ( 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) -6.2381: ( -0.3243, 0.3716) ( 0.1009, -0.2382) ( 0.3416, -0.0782) ( 0.1009, -0.2382) ( 0.4932, 0.0000) ( 0.2458, 0.0806) ( 0.2836, -0.2059) ( 0.2458, 0.0806) -1.7972: ( -0.0986, -0.0534) ( -0.1747, 0.2095) ( 0.0606, -0.5787) ( -0.1747, 0.2095) ( -0.0429, -0.1037) ( -0.2266, 0.1520) ( 0.5819, 0.0000) ( -0.2266, 0.1520) -1.3280: ( 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) 0.3981: ( -0.1336, 0.0676) ( -0.3918, 0.1093) ( -0.2264, 0.3088) ( -0.3918, 0.1093) ( -0.1468, -0.0292) ( 0.4068, 0.0000) ( 0.3010, 0.2367) ( 0.4068, 0.0000) Molecular orbitals: E( 0)=-19.0657: +0.68[3sGe0]-0.10[3pyGe0]-0.13[3pzGe0]-0.10[3pxGe0]+0.68[3sGe1]+0.10[3pyGe1]+0.13[3pzGe1]+0.10[3pxGe1] E( 1)=-15.9325: -0.48[3sGe0]-0.30[3pyGe0]-0.30[3pzGe0]-0.30[3pxGe0]+0.48[3sGe1]-0.30[3pyGe1]-0.30[3pzGe1]-0.30[3pxGe1] E( 2)=-11.5647: +0.15[3sGe0]+0.31[3pyGe0]-0.54[3pzGe0]+0.31[3pxGe0]+0.15[3sGe1]-0.31[3pyGe1]+0.54[3pzGe1]-0.31[3pxGe1] E( 3)=-11.3920: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -6.2381: -0.49[3sGe0]+0.26[3pyGe0]+0.35[3pzGe0]+0.26[3pxGe0]+0.49[3sGe1]+0.26[3pyGe1]+0.35[3pzGe1]+0.26[3pxGe1] E( 5)= -1.7972: -0.11[3sGe0]-0.27[3pyGe0]+0.58[3pzGe0]-0.27[3pxGe0]-0.11[3sGe1]-0.27[3pyGe1]+0.58[3pzGe1]-0.27[3pxGe1] E( 6)= -1.3280: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.3981: -0.15[3sGe0]-0.41[3pyGe0]-0.38[3pzGe0]-0.41[3pxGe0]-0.15[3sGe1]+0.41[3pyGe1]+0.38[3pzGe1]+0.41[3pxGe1] #================================================ # k = (0.666666666666667, 0.5, 0.5): - #================================================ HijR(0.666666666666667,0.5,0.5)= [ -14.38 0 0 0 -1.539 -1.168 -3.504 -1.168] [ 0 -6.36 0 0 1.168 0.5937 -1.484 -4.453] [ 0 0 -6.36 0 3.504 -1.484 0.5937 -1.484] [ 0 0 0 -6.36 1.168 -4.453 -1.484 0.5937] [ -1.539 1.168 3.504 1.168 -14.38 0 0 0] [ -1.168 0.5937 -1.484 -4.453 0 -6.36 0 0] [ -3.504 -1.484 0.5937 -1.484 0 0 -6.36 0] [ -1.168 -4.453 -1.484 0.5937 0 0 0 -6.36] HijI(0.666666666666667,0.5,0.5)= [ 0 0 0 0 2.666 2.023 0.6744 2.023] [ 0 0 0 0 -2.023 -1.028 2.571 0.857] [ 0 0 0 0 -0.6744 2.571 -1.028 2.571] [ 0 0 0 0 -2.023 0.857 2.571 -1.028] [ -2.666 2.023 0.6744 2.023 0 0 0 0] [ -2.023 1.028 -2.571 -0.857 0 0 0 0] [ -0.6744 -2.571 1.028 -2.571 0 0 0 0] [ -2.023 -0.857 -2.571 1.028 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.9409: ( 0.2968, -0.6065) ( -0.0558, 0.0697) ( -0.1674, 0.0096) ( -0.0558, 0.0697) ( 0.6752, 0.0000) ( 0.0872, -0.0195) ( 0.0822, -0.1462) ( 0.0872, -0.0195) -15.7947: ( -0.1587, 0.4797) ( -0.1685, 0.2295) ( -0.2276, 0.1753) ( -0.1685, 0.2295) ( 0.5053, 0.0000) ( -0.2709, 0.0879) ( -0.2379, 0.1610) ( -0.2709, 0.0879) -12.1092: ( 0.1425, 0.1394) ( 0.0378, -0.3354) ( -0.3813, 0.2951) ( 0.0378, -0.3354) ( 0.0274, -0.1974) ( -0.2351, -0.2421) ( 0.4821, 0.0000) ( -0.2351, -0.2421) -11.7475: ( 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) -5.6919: ( -0.2891, 0.3507) ( 0.0501, -0.2329) ( 0.4213, -0.0495) ( 0.0501, -0.2329) ( 0.4545, 0.0000) ( 0.2115, 0.1095) ( 0.3062, -0.2935) ( 0.2115, 0.1095) -2.1445: ( 0.0945, -0.1406) ( -0.1599, -0.1895) ( 0.5902, 0.0000) ( -0.1599, -0.1895) ( 0.1586, -0.0594) ( -0.1474, -0.1994) ( -0.1364, 0.5742) ( -0.1474, -0.1994) -0.9725: ( 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) 0.4812: ( -0.1110, 0.0376) ( -0.4217, 0.0309) ( -0.1825, 0.3088) ( -0.4217, 0.0309) ( -0.1135, -0.0294) ( 0.4229, 0.0000) ( 0.2046, 0.2946) ( 0.4229, 0.0000) Molecular orbitals: E( 0)=-18.9409: +0.68[3sGe0]-0.09[3pyGe0]-0.17[3pzGe0]-0.09[3pxGe0]+0.68[3sGe1]+0.09[3pyGe1]+0.17[3pzGe1]+0.09[3pxGe1] E( 1)=-15.7947: -0.51[3sGe0]-0.28[3pyGe0]-0.29[3pzGe0]-0.28[3pxGe0]+0.51[3sGe1]-0.28[3pyGe1]-0.29[3pzGe1]-0.28[3pxGe1] E( 2)=-12.1092: +0.20[3sGe0]+0.34[3pyGe0]-0.48[3pzGe0]+0.34[3pxGe0]+0.20[3sGe1]-0.34[3pyGe1]+0.48[3pzGe1]-0.34[3pxGe1] E( 3)=-11.7475: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -5.6919: -0.45[3sGe0]+0.24[3pyGe0]+0.42[3pzGe0]+0.24[3pxGe0]+0.45[3sGe1]+0.24[3pyGe1]+0.42[3pzGe1]+0.24[3pxGe1] E( 5)= -2.1445: +0.17[3sGe0]-0.25[3pyGe0]+0.59[3pzGe0]-0.25[3pxGe0]+0.17[3sGe1]-0.25[3pyGe1]-0.59[3pzGe1]-0.25[3pxGe1] E( 6)= -0.9725: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.4812: -0.12[3sGe0]-0.42[3pyGe0]-0.36[3pzGe0]-0.42[3pxGe0]-0.12[3sGe1]+0.42[3pyGe1]+0.36[3pzGe1]+0.42[3pxGe1] #================================================ # k = (0.733333333333333, 0.5, 0.5): - #================================================ HijR(0.733333333333333,0.5,0.5)= [ -14.38 0 0 0 -1.075 -0.8154 -4.113 -0.8154] [ 0 -6.36 0 0 0.8154 0.4145 -1.036 -5.227] [ 0 0 -6.36 0 4.113 -1.036 0.4145 -1.036] [ 0 0 0 -6.36 0.8154 -5.227 -1.036 0.4145] [ -1.075 0.8154 4.113 0.8154 -14.38 0 0 0] [ -0.8154 0.4145 -1.036 -5.227 0 -6.36 0 0] [ -4.113 -1.036 0.4145 -1.036 0 0 -6.36 0] [ -0.8154 -5.227 -1.036 0.4145 0 0 0 -6.36] HijI(0.733333333333333,0.5,0.5)= [ 0 0 0 0 2.413 1.831 0.363 1.831] [ 0 0 0 0 -1.831 -0.9309 2.327 0.4613] [ 0 0 0 0 -0.363 2.327 -0.9309 2.327] [ 0 0 0 0 -1.831 0.4613 2.327 -0.9309] [ -2.413 1.831 0.363 1.831 0 0 0 0] [ -1.831 0.9309 -2.327 -0.4613 0 0 0 0] [ -0.363 -2.327 0.9309 -2.327 0 0 0 0] [ -1.831 -0.4613 -2.327 0.9309 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.7375: ( 0.2249, -0.6287) ( -0.0441, 0.0651) ( -0.2043, -0.0008) ( -0.0441, 0.0651) ( 0.6677, 0.0000) ( 0.0762, -0.0196) ( 0.0681, -0.1926) ( 0.0762, -0.0196) -15.6976: ( -0.1194, 0.5258) ( -0.1362, 0.2093) ( -0.2608, 0.1286) ( -0.1362, 0.2093) ( 0.5392, 0.0000) ( -0.2342, 0.0865) ( -0.1832, 0.2258) ( -0.2342, 0.0865) -12.6564: ( 0.1330, 0.1372) ( -0.0107, -0.3819) ( -0.3465, 0.2268) ( -0.0107, -0.3819) ( 0.0361, -0.1876) ( -0.2002, -0.3254) ( 0.4141, 0.0000) ( -0.2002, -0.3254) -12.1708: ( 0.0000, 0.0000) ( -0.4854, 0.1198) ( 0.0000, 0.0000) ( 0.4854, -0.1198) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -5.0922: ( -0.2916, 0.2978) ( 0.0355, -0.2074) ( 0.4876, 0.0000) ( 0.0355, -0.2074) ( 0.4151, 0.0380) ( 0.1614, 0.1350) ( 0.3715, -0.3159) ( 0.1614, 0.1350) -2.5534: ( 0.1453, -0.1584) ( -0.1022, -0.1883) ( 0.6017, 0.0000) ( -0.1022, -0.1883) ( 0.2080, -0.0544) ( -0.1187, -0.1783) ( -0.2812, 0.5319) ( -0.1187, -0.1783) -0.5492: ( 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) 0.5371: ( 0.0804, -0.0213) ( 0.4419, 0.0000) ( 0.1260, -0.2942) ( 0.4419, 0.0000) ( 0.0810, 0.0190) ( -0.4418, 0.0130) ( -0.1346, -0.2904) ( -0.4418, 0.0130) Molecular orbitals: E( 0)=-18.7375: +0.67[3sGe0]-0.08[3pyGe0]-0.20[3pzGe0]-0.08[3pxGe0]+0.67[3sGe1]+0.08[3pyGe1]+0.20[3pzGe1]+0.08[3pxGe1] E( 1)=-15.6976: -0.54[3sGe0]-0.25[3pyGe0]-0.29[3pzGe0]-0.25[3pxGe0]+0.54[3sGe1]-0.25[3pyGe1]-0.29[3pzGe1]-0.25[3pxGe1] E( 2)=-12.6564: +0.19[3sGe0]-0.38[3pyGe0]-0.41[3pzGe0]-0.38[3pxGe0]+0.19[3sGe1]-0.38[3pyGe1]+0.41[3pzGe1]-0.38[3pxGe1] E( 3)=-12.1708: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -5.0922: -0.42[3sGe0]+0.21[3pyGe0]+0.49[3pzGe0]+0.21[3pxGe0]+0.42[3sGe1]+0.21[3pyGe1]+0.49[3pzGe1]+0.21[3pxGe1] E( 5)= -2.5534: +0.21[3sGe0]-0.21[3pyGe0]+0.60[3pzGe0]-0.21[3pxGe0]+0.21[3sGe1]-0.21[3pyGe1]-0.60[3pzGe1]-0.21[3pxGe1] E( 6)= -0.5492: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 7)= 0.5371: +0.08[3sGe0]+0.44[3pyGe0]+0.32[3pzGe0]+0.44[3pxGe0]+0.08[3sGe1]-0.44[3pyGe1]-0.32[3pzGe1]-0.44[3pxGe1] #================================================ # k = (0.8, 0.5, 0.5): - #================================================ HijR(0.8,0.5,0.5)= [ -14.38 0 0 0 -0.6457 -0.49 -4.641 -0.49] [ 0 -6.36 0 0 0.49 0.2491 -0.6226 -5.898] [ 0 0 -6.36 0 4.641 -0.6226 0.2491 -0.6226] [ 0 0 0 -6.36 0.49 -5.898 -0.6226 0.2491] [ -0.6457 0.49 4.641 0.49 -14.38 0 0 0] [ -0.49 0.2491 -0.6226 -5.898 0 -6.36 0 0] [ -4.641 -0.6226 0.2491 -0.6226 0 0 -6.36 0] [ -0.49 -5.898 -0.6226 0.2491 0 0 0 -6.36] HijI(0.8,0.5,0.5)= [ 0 0 0 0 1.987 1.508 0.1592 1.508] [ 0 0 0 0 -1.508 -0.7665 1.916 0.2023] [ 0 0 0 0 -0.1592 1.916 -0.7665 1.916] [ 0 0 0 0 -1.508 0.2023 1.916 -0.7665] [ -1.987 1.508 0.1592 1.508 0 0 0 0] [ -1.508 0.7665 -1.916 -0.2023 0 0 0 0] [ -0.1592 -1.916 0.7665 -1.916 0 0 0 0] [ -1.508 -0.2023 -1.916 0.7665 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.4470: ( 0.1596, -0.6398) ( -0.0305, 0.0575) ( -0.2380, -0.0048) ( -0.0305, 0.0575) ( 0.6594, 0.0000) ( 0.0632, -0.0157) ( 0.0529, -0.2321) ( 0.0632, -0.0157) -15.7664: ( -0.0969, 0.5704) ( -0.0873, 0.1615) ( -0.3047, 0.0709) ( -0.0873, 0.1615) ( 0.5785, 0.0000) ( -0.1738, 0.0590) ( -0.1210, 0.2885) ( -0.1738, 0.0590) -13.0466: ( -0.1099, 0.0744) ( 0.4346, 0.0000) ( -0.1131, -0.3031) ( 0.4346, 0.0000) ( 0.1258, 0.0422) ( 0.4186, -0.1167) ( -0.0276, 0.3224) ( 0.4186, -0.1167) -12.5827: ( 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) -4.5335: ( -0.2717, 0.2702) ( 0.0140, -0.1731) ( 0.5411, 0.0000) ( 0.0140, -0.1731) ( 0.3818, 0.0329) ( 0.1218, 0.1238) ( 0.4150, -0.3472) ( 0.1218, 0.1238) -2.9587: ( 0.1882, -0.1671) ( -0.0573, -0.1622) ( 0.6144, 0.0000) ( -0.0573, -0.1622) ( 0.2478, -0.0438) ( -0.0916, -0.1456) ( -0.3814, 0.4817) ( -0.0916, -0.1456) -0.1373: ( 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) 0.5523: ( 0.0500, -0.0116) ( 0.4620, 0.0000) ( 0.0688, -0.2564) ( 0.4620, 0.0000) ( 0.0507, 0.0082) ( -0.4609, 0.0317) ( -0.0862, -0.2511) ( -0.4609, 0.0317) Molecular orbitals: E( 0)=-18.4470: +0.66[3sGe0]-0.07[3pyGe0]-0.24[3pzGe0]-0.07[3pxGe0]+0.66[3sGe1]+0.07[3pyGe1]+0.24[3pzGe1]+0.07[3pxGe1] E( 1)=-15.7664: -0.58[3sGe0]-0.18[3pyGe0]-0.31[3pzGe0]-0.18[3pxGe0]+0.58[3sGe1]-0.18[3pyGe1]-0.31[3pzGe1]-0.18[3pxGe1] E( 2)=-13.0466: -0.13[3sGe0]+0.43[3pyGe0]-0.32[3pzGe0]+0.43[3pxGe0]+0.13[3sGe1]+0.43[3pyGe1]-0.32[3pzGe1]+0.43[3pxGe1] E( 3)=-12.5827: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -4.5335: -0.38[3sGe0]+0.17[3pyGe0]+0.54[3pzGe0]+0.17[3pxGe0]+0.38[3sGe1]+0.17[3pyGe1]+0.54[3pzGe1]+0.17[3pxGe1] E( 5)= -2.9587: +0.25[3sGe0]-0.17[3pyGe0]+0.61[3pzGe0]-0.17[3pxGe0]+0.25[3sGe1]-0.17[3pyGe1]-0.61[3pzGe1]-0.17[3pxGe1] E( 6)= -0.1373: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.5523: +0.05[3sGe0]+0.46[3pyGe0]+0.27[3pzGe0]+0.46[3pxGe0]+0.05[3sGe1]-0.46[3pyGe1]-0.27[3pzGe1]-0.46[3pxGe1] #================================================ # k = (0.866666666666667, 0.5, 0.5): - #================================================ HijR(0.866666666666667,0.5,0.5)= [ -14.38 0 0 0 -0.3006 -0.2281 -5.049 -0.2281] [ 0 -6.36 0 0 0.2281 0.116 -0.2899 -6.416] [ 0 0 -6.36 0 5.049 -0.2899 0.116 -0.2899] [ 0 0 0 -6.36 0.2281 -6.416 -0.2899 0.116] [ -0.3006 0.2281 5.049 0.2281 -14.38 0 0 0] [ -0.2281 0.116 -0.2899 -6.416 0 -6.36 0 0] [ -5.049 -0.2899 0.116 -0.2899 0 0 -6.36 0] [ -0.2281 -6.416 -0.2899 0.116 0 0 0 -6.36] HijI(0.866666666666667,0.5,0.5)= [ 0 0 0 0 1.414 1.073 0.04849 1.073] [ 0 0 0 0 -1.073 -0.5455 1.364 0.06162] [ 0 0 0 0 -0.04849 1.364 -0.5455 1.364] [ 0 0 0 0 -1.073 0.06162 1.364 -0.5455] [ -1.414 1.073 0.04849 1.073 0 0 0 0] [ -1.073 0.5455 -1.364 -0.06162 0 0 0 0] [ -0.04849 -1.364 0.5455 -1.364 0 0 0 0] [ -1.073 -0.06162 -1.364 0.5455 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.0684: ( 0.1007, -0.6427) ( -0.0167, 0.0456) ( -0.2684, -0.0045) ( -0.0167, 0.0456) ( 0.6506, 0.0000) ( 0.0477, -0.0094) ( 0.0371, -0.2658) ( 0.0477, -0.0094) -16.0749: ( -0.0741, 0.6019) ( -0.0371, 0.0971) ( -0.3317, 0.0253) ( -0.0371, 0.0971) ( 0.6064, 0.0000) ( -0.1009, 0.0249) ( -0.0656, 0.3261) ( -0.1009, 0.0249) -13.2088: ( -0.0539, 0.0253) ( 0.4745, 0.0000) ( -0.0421, -0.2106) ( 0.4745, 0.0000) ( 0.0566, 0.0185) ( 0.4709, -0.0584) ( -0.0158, 0.2142) ( 0.4709, -0.0584) -12.9204: ( 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) -4.0801: ( -0.2544, 0.2483) ( 0.0038, -0.1258) ( 0.5847, 0.0000) ( 0.0038, -0.1258) ( 0.3546, 0.0257) ( 0.0841, 0.0937) ( 0.4468, -0.3772) ( 0.0841, 0.0937) -3.3030: ( 0.2150, -0.1796) ( -0.0251, -0.1188) ( 0.6261, 0.0000) ( -0.0251, -0.1188) ( 0.2786, -0.0296) ( -0.0679, -0.1006) ( -0.4354, 0.4500) ( -0.0679, -0.1006) 0.2004: ( 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) 0.5353: ( 0.0244, -0.0042) ( 0.4807, 0.0000) ( 0.0300, -0.1905) ( 0.4807, 0.0000) ( 0.0246, 0.0026) ( -0.4796, 0.0321) ( -0.0427, -0.1881) ( -0.4796, 0.0321) Molecular orbitals: E( 0)=-18.0684: +0.65[3sGe0]-0.05[3pyGe0]-0.27[3pzGe0]-0.05[3pxGe0]+0.65[3sGe1]+0.05[3pyGe1]+0.27[3pzGe1]+0.05[3pxGe1] E( 1)=-16.0749: -0.61[3sGe0]-0.10[3pyGe0]-0.33[3pzGe0]-0.10[3pxGe0]+0.61[3sGe1]-0.10[3pyGe1]-0.33[3pzGe1]-0.10[3pxGe1] E( 2)=-13.2088: -0.06[3sGe0]+0.47[3pyGe0]-0.21[3pzGe0]+0.47[3pxGe0]+0.06[3sGe1]+0.47[3pyGe1]-0.21[3pzGe1]+0.47[3pxGe1] E( 3)=-12.9204: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -4.0801: -0.36[3sGe0]+0.13[3pyGe0]+0.58[3pzGe0]+0.13[3pxGe0]+0.36[3sGe1]+0.13[3pyGe1]+0.58[3pzGe1]+0.13[3pxGe1] E( 5)= -3.3030: +0.28[3sGe0]-0.12[3pyGe0]+0.63[3pzGe0]-0.12[3pxGe0]+0.28[3sGe1]-0.12[3pyGe1]-0.63[3pzGe1]-0.12[3pxGe1] E( 6)= 0.2004: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.5353: +0.02[3sGe0]+0.48[3pyGe0]+0.19[3pzGe0]+0.48[3pxGe0]+0.02[3sGe1]-0.48[3pyGe1]-0.19[3pzGe1]-0.48[3pxGe1] #================================================ # k = (0.933333333333333, 0.5, 0.5): - #================================================ HijR(0.933333333333333,0.5,0.5)= [ -14.38 0 0 0 -0.07726 -0.05862 -5.307 -0.05862] [ 0 -6.36 0 0 0.05862 0.0298 -0.0745 -6.744] [ 0 0 -6.36 0 5.307 -0.0745 0.0298 -0.0745] [ 0 0 0 -6.36 0.05862 -6.744 -0.0745 0.0298] [ -0.07726 0.05862 5.307 0.05862 -14.38 0 0 0] [ -0.05862 0.0298 -0.0745 -6.744 0 -6.36 0 0] [ -5.307 -0.0745 0.0298 -0.0745 0 0 -6.36 0] [ -0.05862 -6.744 -0.0745 0.0298 0 0 0 -6.36] HijI(0.933333333333333,0.5,0.5)= [ 0 0 0 0 0.7351 0.5578 0.006162 0.5578] [ 0 0 0 0 -0.5578 -0.2835 0.7088 0.00783] [ 0 0 0 0 -0.006162 0.7088 -0.2835 0.7088] [ 0 0 0 0 -0.5578 0.00783 0.7088 -0.2835] [ -0.7351 0.5578 0.006162 0.5578 0 0 0 0] [ -0.5578 0.2835 -0.7088 -0.00783 0 0 0 0] [ -0.006162 -0.7088 0.2835 -0.7088 0 0 0 0] [ -0.5578 -0.00783 -0.7088 0.2835 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -17.6099: ( 0.0476, -0.6396) ( -0.0051, 0.0274) ( -0.2952, -0.0019) ( -0.0051, 0.0274) ( 0.6413, 0.0000) ( 0.0277, -0.0031) ( 0.0200, -0.2945) ( 0.0277, -0.0031) -16.5551: ( -0.0413, 0.6200) ( -0.0078, 0.0405) ( -0.3324, 0.0044) ( -0.0078, 0.0405) ( 0.6213, 0.0000) ( -0.0410, 0.0051) ( -0.0265, 0.3314) ( -0.0410, 0.0051) -13.2256: ( -0.0133, 0.0033) ( 0.4943, 0.0000) ( -0.0088, -0.1051) ( 0.4943, 0.0000) ( 0.0135, 0.0027) ( 0.4938, -0.0229) ( -0.0039, 0.1054) ( 0.4938, -0.0229) -13.1400: ( 0.0000, 0.0000) ( -0.4995, 0.0215) ( 0.0000, 0.0000) ( 0.4995, -0.0215) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) -3.7804: ( -0.2097, 0.2614) ( 0.0001, -0.0665) ( 0.6155, 0.0000) ( 0.0001, -0.0665) ( 0.3348, 0.0123) ( 0.0504, 0.0434) ( 0.4025, -0.4657) ( 0.0504, 0.0434) -3.5374: ( 0.1980, -0.2257) ( -0.0058, -0.0631) ( 0.6339, 0.0000) ( -0.0058, -0.0631) ( 0.3000, -0.0127) ( -0.0455, -0.0441) ( -0.3975, 0.4938) ( -0.0455, -0.0441) 0.4200: ( 0.0000, 0.0000) ( 0.4995, -0.0215) ( 0.0000, 0.0000) ( -0.4995, 0.0215) ( 0.0000, 0.0000) ( 0.5000, 0.0000) ( 0.0000, 0.0000) ( -0.5000, 0.0000) 0.5085: ( 0.0065, -0.0006) ( 0.4947, 0.0000) ( 0.0075, -0.1022) ( 0.4947, 0.0000) ( 0.0065, 0.0003) ( -0.4943, 0.0197) ( -0.0115, -0.1018) ( -0.4943, 0.0197) Molecular orbitals: E( 0)=-17.6099: +0.64[3sGe0]-0.03[3pyGe0]-0.30[3pzGe0]-0.03[3pxGe0]+0.64[3sGe1]+0.03[3pyGe1]+0.30[3pzGe1]+0.03[3pxGe1] E( 1)=-16.5551: -0.62[3sGe0]-0.04[3pyGe0]-0.33[3pzGe0]-0.04[3pxGe0]+0.62[3sGe1]-0.04[3pyGe1]-0.33[3pzGe1]-0.04[3pxGe1] E( 2)=-13.2256: -0.01[3sGe0]+0.49[3pyGe0]-0.11[3pzGe0]+0.49[3pxGe0]+0.01[3sGe1]+0.49[3pyGe1]-0.11[3pzGe1]+0.49[3pxGe1] E( 3)=-13.1400: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -3.7804: -0.34[3sGe0]+0.07[3pyGe0]+0.62[3pzGe0]+0.07[3pxGe0]+0.34[3sGe1]+0.07[3pyGe1]+0.62[3pzGe1]+0.07[3pxGe1] E( 5)= -3.5374: +0.30[3sGe0]-0.06[3pyGe0]+0.63[3pzGe0]-0.06[3pxGe0]+0.30[3sGe1]-0.06[3pyGe1]-0.63[3pzGe1]-0.06[3pxGe1] E( 6)= 0.4200: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.5085: +0.49[3pyGe0]+0.10[3pzGe0]+0.49[3pxGe0]-0.49[3pyGe1]-0.10[3pzGe1]-0.49[3pxGe1] #================================================ # k = (1, 0.5, 0.5): - #================================================ HijR(1,0.5,0.5)= [ -14.38 0 0 0 0 0 -5.395 0] [ 0 -6.36 0 0 0 0 0 -6.856] [ 0 0 -6.36 0 5.395 0 0 0] [ 0 0 0 -6.36 0 -6.856 0 0] [ 0 0 5.395 0 -14.38 0 0 0] [ 0 0 0 -6.856 0 -6.36 0 0] [ -5.395 0 0 0 0 0 -6.36 0] [ 0 -6.856 0 0 0 0 0 -6.36] 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:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -17.0921: ( 0.6320, 0.0000) ( 0.0000, 0.0000) ( -0.3175, 0.0000) ( 0.0000, 0.0000) ( 0.6316, 0.0000) ( 0.0000, 0.0000) ( 0.3177, 0.0000) ( 0.0000, 0.0000) -17.0921: ( -0.6311, 0.0000) ( 0.0000, 0.0000) ( -0.3179, 0.0000) ( 0.0000, 0.0000) ( 0.6325, 0.0000) ( 0.0000, 0.0000) ( -0.3172, 0.0000) ( 0.0000, 0.0000) -13.2159: ( 0.0000, 0.0000) ( 0.5001, 0.0000) ( 0.0000, 0.0000) ( -0.4999, 0.0000) ( 0.0000, 0.0000) ( -0.4999, 0.0000) ( 0.0000, 0.0000) ( 0.5001, 0.0000) -13.2159: ( 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) -3.6479: ( -0.3176, 0.0000) ( 0.0000, 0.0000) ( -0.6317, 0.0000) ( 0.0000, 0.0000) ( -0.3176, 0.0000) ( 0.0000, 0.0000) ( 0.6318, 0.0000) ( 0.0000, 0.0000) -3.6479: ( -0.3178, 0.0000) ( 0.0000, 0.0000) ( 0.6314, 0.0000) ( 0.0000, 0.0000) ( 0.3174, 0.0000) ( 0.0000, 0.0000) ( 0.6321, 0.0000) ( 0.0000, 0.0000) 0.4959: ( 0.0000, 0.0000) ( 0.5003, 0.0000) ( 0.0000, 0.0000) ( 0.4997, 0.0000) ( 0.0000, 0.0000) ( -0.4997, 0.0000) ( 0.0000, 0.0000) ( -0.5003, 0.0000) 0.4959: ( 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)=-17.0921: +0.63[3sGe0]-0.32[3pzGe0]+0.63[3sGe1]+0.32[3pzGe1] E( 1)=-17.0921: -0.63[3sGe0]-0.32[3pzGe0]+0.63[3sGe1]-0.32[3pzGe1] E( 2)=-13.2159: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 3)=-13.2159: +0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -3.6479: -0.32[3sGe0]-0.63[3pzGe0]-0.32[3sGe1]+0.63[3pzGe1] E( 5)= -3.6479: -0.32[3sGe0]+0.63[3pzGe0]+0.32[3sGe1]+0.63[3pzGe1] E( 6)= 0.4959: +0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.4959: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] #================================================ # k = (0.9, 0.45, 0.45): - #================================================ HijR(0.9,0.45,0.45)= [ -14.38 0 0 0 -0.174 0 -5.263 0] [ 0 -6.36 0 0 0 0.06711 0 -6.688] [ 0 0 -6.36 0 5.263 0 0.06711 0] [ 0 0 0 -6.36 0 -6.688 0 0.06711] [ -0.174 0 5.263 0 -14.38 0 0 0] [ 0 0.06711 0 -6.688 0 -6.36 0 0] [ -5.263 0 0.06711 0 0 0 -6.36 0] [ 0 -6.688 0 0.06711 0 0 0 -6.36] HijI(0.9,0.45,0.45)= [ 0 0 0 0 0 0.8336 0 0.8336] [ 0 0 0 0 -0.8336 0 1.059 0] [ 0 0 0 0 0 1.059 0 1.059] [ 0 0 0 0 -0.8336 0 1.059 0] [ 0 0.8336 0 0.8336 0 0 0 0] [ -0.8336 0 -1.059 0 0 0 0 0] [ 0 -1.059 0 -1.059 0 0 0 0] [ -0.8336 0 -1.059 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -17.1798: ( 0.6358, 0.0000) ( 0.0000, 0.0502) ( -0.3013, 0.0000) ( 0.0000, 0.0502) ( 0.6358, 0.0000) ( 0.0000, 0.0502) ( 0.3013, 0.0000) ( 0.0000, 0.0502) -17.0064: ( -0.6276, 0.0000) ( 0.0000, 0.0498) ( -0.3181, 0.0000) ( 0.0000, 0.0498) ( 0.6276, 0.0000) ( 0.0000, -0.0498) ( -0.3181, 0.0000) ( 0.0000, -0.0498) -13.3071: ( 0.0000, 0.0043) ( 0.4881, 0.0000) ( 0.0000, -0.1536) ( 0.4881, 0.0000) ( 0.0000, 0.0043) ( 0.4881, 0.0000) ( 0.0000, 0.1536) ( 0.4881, 0.0000) -13.1153: ( 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) -3.8188: ( -0.3258, 0.0000) ( 0.0000, -0.0928) ( 0.6137, 0.0000) ( 0.0000, -0.0928) ( 0.3258, 0.0000) ( 0.0000, 0.0928) ( 0.6137, 0.0000) ( 0.0000, 0.0928) -3.4753: ( 0.3095, 0.0000) ( 0.0000, -0.0963) ( 0.6210, 0.0000) ( 0.0000, -0.0963) ( 0.3095, 0.0000) ( 0.0000, -0.0963) ( -0.6210, 0.0000) ( 0.0000, -0.0963) 0.3953: ( 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) 0.5873: ( 0.0000, -0.0021) ( 0.4888, 0.0000) ( 0.0000, -0.1489) ( 0.4888, 0.0000) ( 0.0000, 0.0021) ( -0.4888, 0.0000) ( 0.0000, -0.1489) ( -0.4888, 0.0000) Molecular orbitals: E( 0)=-17.1798: +0.64[3sGe0]+0.05[3pyGe0]-0.30[3pzGe0]+0.05[3pxGe0]+0.64[3sGe1]+0.05[3pyGe1]+0.30[3pzGe1]+0.05[3pxGe1] E( 1)=-17.0064: -0.63[3sGe0]+0.05[3pyGe0]-0.32[3pzGe0]+0.05[3pxGe0]+0.63[3sGe1]+0.05[3pyGe1]-0.32[3pzGe1]+0.05[3pxGe1] E( 2)=-13.3071: +0.49[3pyGe0]+0.15[3pzGe0]+0.49[3pxGe0]+0.49[3pyGe1]+0.15[3pzGe1]+0.49[3pxGe1] E( 3)=-13.1153: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -3.8188: -0.33[3sGe0]+0.09[3pyGe0]+0.61[3pzGe0]+0.09[3pxGe0]+0.33[3sGe1]-0.09[3pyGe1]+0.61[3pzGe1]-0.09[3pxGe1] E( 5)= -3.4753: +0.31[3sGe0]+0.10[3pyGe0]+0.62[3pzGe0]+0.10[3pxGe0]+0.31[3sGe1]-0.10[3pyGe1]-0.62[3pzGe1]-0.10[3pxGe1] E( 6)= 0.3953: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 7)= 0.5873: +0.49[3pyGe0]-0.15[3pzGe0]+0.49[3pxGe0]-0.49[3pyGe1]+0.15[3pzGe1]-0.49[3pxGe1] #================================================ # k = (0.8, 0.4, 0.4): - #================================================ HijR(0.8,0.4,0.4)= [ -14.38 0 0 0 -0.6789 0 -4.88 0] [ 0 -6.36 0 0 0 0.2619 0 -6.201] [ 0 0 -6.36 0 4.88 0 0.2619 0] [ 0 0 0 -6.36 0 -6.201 0 0.2619] [ -0.6789 0 4.88 0 -14.38 0 0 0] [ 0 0.2619 0 -6.201 0 -6.36 0 0] [ -4.88 0 0.2619 0 0 0 -6.36 0] [ 0 -6.201 0 0.2619 0 0 0 -6.36] HijI(0.8,0.4,0.4)= [ 0 0 0 0 0 1.586 0 1.586] [ 0 0 0 0 -1.586 0 2.015 0] [ 0 0 0 0 0 2.015 0 2.015] [ 0 0 0 0 -1.586 0 2.015 0] [ 0 1.586 0 1.586 0 0 0 0] [ -1.586 0 -2.015 0 0 0 0 0] [ 0 -2.015 0 -2.015 0 0 0 0] [ -1.586 0 -2.015 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -17.4639: ( 0.6451, 0.0000) ( 0.0000, 0.0991) ( -0.2535, 0.0000) ( 0.0000, 0.0991) ( 0.6451, 0.0000) ( 0.0000, 0.0991) ( 0.2535, 0.0000) ( 0.0000, 0.0991) -16.7463: ( -0.6151, 0.0000) ( 0.0000, 0.0992) ( -0.3194, 0.0000) ( 0.0000, 0.0992) ( 0.6151, 0.0000) ( 0.0000, -0.0992) ( -0.3194, 0.0000) ( 0.0000, -0.0992) -13.4752: ( 0.0000, 0.0272) ( 0.4563, 0.0000) ( 0.0000, -0.2877) ( 0.4563, 0.0000) ( 0.0000, 0.0272) ( 0.4563, 0.0000) ( 0.0000, 0.2877) ( 0.4563, 0.0000) -12.8231: ( 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) -4.2400: ( -0.3486, 0.0000) ( 0.0000, -0.1578) ( 0.5733, 0.0000) ( 0.0000, -0.1578) ( 0.3486, 0.0000) ( 0.0000, 0.1578) ( 0.5733, 0.0000) ( 0.0000, 0.1578) -3.0411: ( 0.2884, 0.0000) ( 0.0000, -0.1787) ( 0.5941, 0.0000) ( 0.0000, -0.1787) ( 0.2884, 0.0000) ( 0.0000, -0.1787) ( -0.5941, 0.0000) ( 0.0000, -0.1787) 0.1031: ( 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) 0.7665: ( 0.0000, -0.0129) ( 0.4640, 0.0000) ( 0.0000, -0.2632) ( 0.4640, 0.0000) ( 0.0000, 0.0129) ( -0.4640, 0.0000) ( 0.0000, -0.2632) ( -0.4640, 0.0000) Molecular orbitals: E( 0)=-17.4639: +0.65[3sGe0]-0.10[3pyGe0]-0.25[3pzGe0]-0.10[3pxGe0]+0.65[3sGe1]+0.10[3pyGe1]+0.25[3pzGe1]+0.10[3pxGe1] E( 1)=-16.7463: -0.62[3sGe0]+0.10[3pyGe0]-0.32[3pzGe0]+0.10[3pxGe0]+0.62[3sGe1]+0.10[3pyGe1]-0.32[3pzGe1]+0.10[3pxGe1] E( 2)=-13.4752: +0.03[3sGe0]+0.46[3pyGe0]+0.29[3pzGe0]+0.46[3pxGe0]-0.03[3sGe1]+0.46[3pyGe1]+0.29[3pzGe1]+0.46[3pxGe1] E( 3)=-12.8231: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -4.2400: -0.35[3sGe0]+0.16[3pyGe0]+0.57[3pzGe0]+0.16[3pxGe0]+0.35[3sGe1]-0.16[3pyGe1]+0.57[3pzGe1]-0.16[3pxGe1] E( 5)= -3.0411: +0.29[3sGe0]+0.18[3pyGe0]+0.59[3pzGe0]+0.18[3pxGe0]+0.29[3sGe1]-0.18[3pyGe1]-0.59[3pzGe1]-0.18[3pxGe1] E( 6)= 0.1031: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 7)= 0.7665: -0.01[3sGe0]+0.46[3pyGe0]-0.26[3pzGe0]+0.46[3pxGe0]-0.01[3sGe1]-0.46[3pyGe1]+0.26[3pzGe1]-0.46[3pxGe1] #================================================ # k = (0.7, 0.35, 0.35): - #================================================ HijR(0.7,0.35,0.35)= [ -14.38 0 0 0 -1.465 0 -4.283 0] [ 0 -6.36 0 0 0 0.5652 0 -5.443] [ 0 0 -6.36 0 4.283 0 0.5652 0] [ 0 0 0 -6.36 0 -5.443 0 0.5652] [ -1.465 0 4.283 0 -14.38 0 0 0] [ 0 0.5652 0 -5.443 0 -6.36 0 0] [ -4.283 0 0.5652 0 0 0 -6.36 0] [ 0 -5.443 0 0.5652 0 0 0 -6.36] HijI(0.7,0.35,0.35)= [ 0 0 0 0 0 2.182 0 2.182] [ 0 0 0 0 -2.182 0 2.773 0] [ 0 0 0 0 0 2.773 0 2.773] [ 0 0 0 0 -2.182 0 2.773 0] [ 0 2.182 0 2.182 0 0 0 0] [ -2.182 0 -2.773 0 0 0 0 0] [ 0 -2.773 0 -2.773 0 0 0 0] [ -2.182 0 -2.773 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -17.9659: ( 0.6547, 0.0000) ( 0.0000, 0.1358) ( -0.1858, 0.0000) ( 0.0000, 0.1358) ( 0.6547, 0.0000) ( 0.0000, 0.1358) ( 0.1858, 0.0000) ( 0.0000, 0.1358) -16.3034: ( -0.5949, 0.0000) ( 0.0000, 0.1475) ( -0.3203, 0.0000) ( 0.0000, 0.1475) ( 0.5949, 0.0000) ( 0.0000, -0.1475) ( -0.3203, 0.0000) ( 0.0000, -0.1475) -13.5154: ( 0.0000, 0.0617) ( 0.4151, 0.0000) ( 0.0000, -0.3894) ( 0.4151, 0.0000) ( 0.0000, 0.0617) ( 0.4151, 0.0000) ( 0.0000, 0.3894) ( 0.4151, 0.0000) -12.3681: ( 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) -4.7467: ( -0.3810, 0.0000) ( 0.0000, -0.1943) ( 0.5285, 0.0000) ( 0.0000, -0.1943) ( 0.3810, 0.0000) ( 0.0000, 0.1943) ( 0.5285, 0.0000) ( 0.0000, 0.1943) -2.5270: ( 0.2600, 0.0000) ( 0.0000, -0.2435) ( 0.5602, 0.0000) ( 0.0000, -0.2435) ( 0.2600, 0.0000) ( 0.0000, -0.2435) ( -0.5602, 0.0000) ( 0.0000, -0.2435) -0.3519: ( 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) 0.8583: ( 0.0000, -0.0315) ( 0.4364, 0.0000) ( 0.0000, -0.3436) ( 0.4364, 0.0000) ( 0.0000, 0.0315) ( -0.4364, 0.0000) ( 0.0000, -0.3436) ( -0.4364, 0.0000) Molecular orbitals: E( 0)=-17.9659: +0.65[3sGe0]-0.14[3pyGe0]-0.19[3pzGe0]-0.14[3pxGe0]+0.65[3sGe1]+0.14[3pyGe1]+0.19[3pzGe1]+0.14[3pxGe1] E( 1)=-16.3034: -0.59[3sGe0]+0.15[3pyGe0]-0.32[3pzGe0]+0.15[3pxGe0]+0.59[3sGe1]+0.15[3pyGe1]-0.32[3pzGe1]+0.15[3pxGe1] E( 2)=-13.5154: +0.06[3sGe0]+0.42[3pyGe0]+0.39[3pzGe0]+0.42[3pxGe0]-0.06[3sGe1]+0.42[3pyGe1]+0.39[3pzGe1]+0.42[3pxGe1] E( 3)=-12.3681: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -4.7467: -0.38[3sGe0]+0.19[3pyGe0]+0.53[3pzGe0]+0.19[3pxGe0]+0.38[3sGe1]-0.19[3pyGe1]+0.53[3pzGe1]-0.19[3pxGe1] E( 5)= -2.5270: +0.26[3sGe0]+0.24[3pyGe0]+0.56[3pzGe0]+0.24[3pxGe0]+0.26[3sGe1]-0.24[3pyGe1]-0.56[3pzGe1]-0.24[3pxGe1] E( 6)= -0.3519: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 7)= 0.8583: -0.03[3sGe0]+0.44[3pyGe0]-0.34[3pzGe0]+0.44[3pxGe0]-0.03[3sGe1]-0.44[3pyGe1]+0.34[3pzGe1]-0.44[3pxGe1] #================================================ # k = (0.6, 0.3, 0.3): - #================================================ HijR(0.6,0.3,0.3)= [ -14.38 0 0 0 -2.456 0 -3.531 0] [ 0 -6.36 0 0 0 0.9475 0 -4.487] [ 0 0 -6.36 0 3.531 0 0.9475 0] [ 0 0 0 -6.36 0 -4.487 0 0.9475] [ -2.456 0 3.531 0 -14.38 0 0 0] [ 0 0.9475 0 -4.487 0 -6.36 0 0] [ -3.531 0 0.9475 0 0 0 -6.36 0] [ 0 -4.487 0 0.9475 0 0 0 -6.36] HijI(0.6,0.3,0.3)= [ 0 0 0 0 0 2.565 0 2.565] [ 0 0 0 0 -2.565 0 3.26 0] [ 0 0 0 0 0 3.26 0 3.26] [ 0 0 0 0 -2.565 0 3.26 0] [ 0 2.565 0 2.565 0 0 0 0] [ -2.565 0 -3.26 0 0 0 0 0] [ 0 -3.26 0 -3.26 0 0 0 0] [ -2.565 0 -3.26 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -18.6367: ( 0.6637, 0.0000) ( 0.0000, 0.1499) ( -0.1206, 0.0000) ( 0.0000, 0.1499) ( 0.6637, 0.0000) ( 0.0000, 0.1499) ( 0.1206, 0.0000) ( 0.0000, 0.1499) -15.6654: ( -0.5679, 0.0000) ( 0.0000, 0.1944) ( -0.3192, 0.0000) ( 0.0000, 0.1944) ( 0.5679, 0.0000) ( 0.0000, -0.1944) ( -0.3192, 0.0000) ( 0.0000, -0.1944) -13.2996: ( -0.0861, 0.0000) ( 0.0000, 0.3753) ( 0.4592, 0.0000) ( 0.0000, 0.3753) ( -0.0861, 0.0000) ( 0.0000, 0.3753) ( -0.4592, 0.0000) ( 0.0000, 0.3753) -11.7947: ( 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) -5.2213: ( -0.4180, 0.0000) ( 0.0000, -0.2121) ( 0.4851, 0.0000) ( 0.0000, -0.2121) ( 0.4180, 0.0000) ( 0.0000, 0.2121) ( 0.4851, 0.0000) ( 0.0000, 0.2121) -2.1073: ( 0.2282, 0.0000) ( 0.0000, -0.2944) ( 0.5240, 0.0000) ( 0.0000, -0.2944) ( 0.2282, 0.0000) ( 0.0000, -0.2944) ( -0.5240, 0.0000) ( 0.0000, -0.2944) -0.9253: ( 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) 0.7304: ( 0.0000, -0.0532) ( 0.4089, 0.0000) ( 0.0000, -0.4034) ( 0.4089, 0.0000) ( 0.0000, 0.0532) ( -0.4089, 0.0000) ( 0.0000, -0.4034) ( -0.4089, 0.0000) Molecular orbitals: E( 0)=-18.6367: +0.66[3sGe0]-0.15[3pyGe0]-0.12[3pzGe0]-0.15[3pxGe0]+0.66[3sGe1]+0.15[3pyGe1]+0.12[3pzGe1]+0.15[3pxGe1] E( 1)=-15.6654: -0.57[3sGe0]+0.19[3pyGe0]-0.32[3pzGe0]+0.19[3pxGe0]+0.57[3sGe1]+0.19[3pyGe1]-0.32[3pzGe1]+0.19[3pxGe1] E( 2)=-13.2996: -0.09[3sGe0]+0.38[3pyGe0]+0.46[3pzGe0]+0.38[3pxGe0]-0.09[3sGe1]+0.38[3pyGe1]-0.46[3pzGe1]+0.38[3pxGe1] E( 3)=-11.7947: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -5.2213: -0.42[3sGe0]+0.21[3pyGe0]+0.49[3pzGe0]+0.21[3pxGe0]+0.42[3sGe1]-0.21[3pyGe1]+0.49[3pzGe1]-0.21[3pxGe1] E( 5)= -2.1073: +0.23[3sGe0]+0.29[3pyGe0]+0.52[3pzGe0]+0.29[3pxGe0]+0.23[3sGe1]-0.29[3pyGe1]-0.52[3pzGe1]-0.29[3pxGe1] E( 6)= -0.9253: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.7304: -0.05[3sGe0]+0.41[3pyGe0]-0.40[3pzGe0]+0.41[3pxGe0]-0.05[3sGe1]-0.41[3pyGe1]+0.40[3pzGe1]-0.41[3pxGe1] #================================================ # k = (0.5, 0.25, 0.25): - #================================================ HijR(0.5,0.25,0.25)= [ -14.38 0 0 0 -3.555 0 -2.697 0] [ 0 -6.36 0 0 0 1.371 0 -3.428] [ 0 0 -6.36 0 2.697 0 1.371 0] [ 0 0 0 -6.36 0 -3.428 0 1.371] [ -3.555 0 2.697 0 -14.38 0 0 0] [ 0 1.371 0 -3.428 0 -6.36 0 0] [ -2.697 0 1.371 0 0 0 -6.36 0] [ 0 -3.428 0 1.371 0 0 0 -6.36] HijI(0.5,0.25,0.25)= [ 0 0 0 0 0 2.697 0 2.697] [ 0 0 0 0 -2.697 0 3.428 0] [ 0 0 0 0 0 3.428 0 3.428] [ 0 0 0 0 -2.697 0 3.428 0] [ 0 2.697 0 2.697 0 0 0 0] [ -2.697 0 -3.428 0 0 0 0 0] [ 0 -3.428 0 -3.428 0 0 0 0] [ -2.697 0 -3.428 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -19.3708: ( 0.6736, 0.0000) ( 0.0000, 0.1435) ( -0.0716, 0.0000) ( 0.0000, 0.1435) ( 0.6736, 0.0000) ( 0.0000, 0.1435) ( 0.0716, 0.0000) ( 0.0000, 0.1435) -14.8215: ( -0.5354, 0.0000) ( 0.0000, 0.2396) ( -0.3139, 0.0000) ( 0.0000, 0.2396) ( 0.5354, 0.0000) ( 0.0000, -0.2396) ( -0.3139, 0.0000) ( 0.0000, -0.2396) -12.8099: ( -0.0912, 0.0000) ( 0.0000, 0.3411) ( 0.5089, 0.0000) ( 0.0000, 0.3411) ( -0.0912, 0.0000) ( 0.0000, 0.3411) ( -0.5089, 0.0000) ( 0.0000, 0.3411) -11.1592: ( 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) -5.6101: ( -0.4559, 0.0000) ( 0.0000, -0.2195) ( 0.4425, 0.0000) ( 0.0000, -0.2195) ( 0.4559, 0.0000) ( 0.0000, 0.2195) ( 0.4425, 0.0000) ( 0.0000, 0.2195) -1.9022: ( 0.1949, 0.0000) ( 0.0000, -0.3363) ( 0.4857, 0.0000) ( 0.0000, -0.3363) ( 0.1949, 0.0000) ( 0.0000, -0.3363) ( -0.4857, 0.0000) ( 0.0000, -0.3363) -1.5608: ( 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) 0.3146: ( 0.0742, 0.0000) ( 0.0000, 0.3800) ( 0.4535, 0.0000) ( 0.0000, 0.3800) ( -0.0742, 0.0000) ( 0.0000, -0.3800) ( 0.4535, 0.0000) ( 0.0000, -0.3800) Molecular orbitals: E( 0)=-19.3708: +0.67[3sGe0]-0.14[3pyGe0]-0.07[3pzGe0]-0.14[3pxGe0]+0.67[3sGe1]+0.14[3pyGe1]+0.07[3pzGe1]+0.14[3pxGe1] E( 1)=-14.8215: -0.54[3sGe0]+0.24[3pyGe0]-0.31[3pzGe0]+0.24[3pxGe0]+0.54[3sGe1]+0.24[3pyGe1]-0.31[3pzGe1]+0.24[3pxGe1] E( 2)=-12.8099: -0.09[3sGe0]+0.34[3pyGe0]+0.51[3pzGe0]+0.34[3pxGe0]-0.09[3sGe1]+0.34[3pyGe1]-0.51[3pzGe1]+0.34[3pxGe1] E( 3)=-11.1592: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -5.6101: -0.46[3sGe0]+0.22[3pyGe0]+0.44[3pzGe0]+0.22[3pxGe0]+0.46[3sGe1]-0.22[3pyGe1]+0.44[3pzGe1]-0.22[3pxGe1] E( 5)= -1.9022: +0.19[3sGe0]+0.34[3pyGe0]+0.49[3pzGe0]+0.34[3pxGe0]+0.19[3sGe1]+0.34[3pyGe1]-0.49[3pzGe1]+0.34[3pxGe1] E( 6)= -1.5608: +0.50[3pyGe0]-0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 7)= 0.3146: +0.07[3sGe0]+0.38[3pyGe0]+0.45[3pzGe0]+0.38[3pxGe0]-0.07[3sGe1]-0.38[3pyGe1]+0.45[3pzGe1]-0.38[3pxGe1] #================================================ # k = (0.4, 0.2, 0.2): - #================================================ HijR(0.4,0.2,0.2)= [ -14.38 0 0 0 -4.653 0 -1.864 0] [ 0 -6.36 0 0 0 1.795 0 -2.369] [ 0 0 -6.36 0 1.864 0 1.795 0] [ 0 0 0 -6.36 0 -2.369 0 1.795] [ -4.653 0 1.864 0 -14.38 0 0 0] [ 0 1.795 0 -2.369 0 -6.36 0 0] [ -1.864 0 1.795 0 0 0 -6.36 0] [ 0 -2.369 0 1.795 0 0 0 -6.36] HijI(0.4,0.2,0.2)= [ 0 0 0 0 0 2.565 0 2.565] [ 0 0 0 0 -2.565 0 3.26 0] [ 0 0 0 0 0 3.26 0 3.26] [ 0 0 0 0 -2.565 0 3.26 0] [ 0 2.565 0 2.565 0 0 0 0] [ -2.565 0 -3.26 0 0 0 0 0] [ 0 -3.26 0 -3.26 0 0 0 0] [ -2.565 0 -3.26 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -20.0694: ( 0.6839, 0.0000) ( 0.0000, 0.1238) ( -0.0392, 0.0000) ( 0.0000, 0.1238) ( 0.6839, 0.0000) ( 0.0000, 0.1238) ( 0.0392, 0.0000) ( 0.0000, 0.1238) -13.7706: ( -0.4985, 0.0000) ( 0.0000, 0.2833) ( -0.3016, 0.0000) ( 0.0000, 0.2833) ( 0.4985, 0.0000) ( 0.0000, -0.2833) ( -0.3016, 0.0000) ( 0.0000, -0.2833) -12.0821: ( -0.0802, 0.0000) ( 0.0000, 0.3086) ( 0.5505, 0.0000) ( 0.0000, 0.3086) ( -0.0802, 0.0000) ( 0.0000, 0.3086) ( -0.5505, 0.0000) ( 0.0000, 0.3086) -10.5236: ( 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) -5.9101: ( -0.4933, 0.0000) ( 0.0000, -0.2228) ( 0.3967, 0.0000) ( 0.0000, -0.2228) ( 0.4933, 0.0000) ( 0.0000, 0.2228) ( 0.3967, 0.0000) ( 0.0000, 0.2228) -2.1964: ( 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) -1.9706: ( -0.1606, 0.0000) ( 0.0000, 0.3734) ( -0.4421, 0.0000) ( 0.0000, 0.3734) ( -0.1606, 0.0000) ( 0.0000, 0.3734) ( 0.4421, 0.0000) ( 0.0000, 0.3734) -0.3972: ( 0.0903, 0.0000) ( 0.0000, 0.3465) ( 0.5017, 0.0000) ( 0.0000, 0.3465) ( -0.0903, 0.0000) ( 0.0000, -0.3465) ( 0.5017, 0.0000) ( 0.0000, -0.3465) Molecular orbitals: E( 0)=-20.0694: +0.68[3sGe0]-0.12[3pyGe0]-0.04[3pzGe0]-0.12[3pxGe0]+0.68[3sGe1]+0.12[3pyGe1]+0.04[3pzGe1]+0.12[3pxGe1] E( 1)=-13.7706: -0.50[3sGe0]+0.28[3pyGe0]-0.30[3pzGe0]+0.28[3pxGe0]+0.50[3sGe1]+0.28[3pyGe1]-0.30[3pzGe1]+0.28[3pxGe1] E( 2)=-12.0821: -0.08[3sGe0]+0.31[3pyGe0]+0.55[3pzGe0]+0.31[3pxGe0]-0.08[3sGe1]-0.31[3pyGe1]-0.55[3pzGe1]-0.31[3pxGe1] E( 3)=-10.5236: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -5.9101: -0.49[3sGe0]+0.22[3pyGe0]+0.40[3pzGe0]+0.22[3pxGe0]+0.49[3sGe1]-0.22[3pyGe1]+0.40[3pzGe1]-0.22[3pxGe1] E( 5)= -2.1964: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 6)= -1.9706: -0.16[3sGe0]+0.37[3pyGe0]-0.44[3pzGe0]+0.37[3pxGe0]-0.16[3sGe1]+0.37[3pyGe1]+0.44[3pzGe1]+0.37[3pxGe1] E( 7)= -0.3972: +0.09[3sGe0]-0.35[3pyGe0]+0.50[3pzGe0]-0.35[3pxGe0]-0.09[3sGe1]-0.35[3pyGe1]+0.50[3pzGe1]-0.35[3pxGe1] #================================================ # k = (0.3, 0.15, 0.15): - #================================================ HijR(0.3,0.15,0.15)= [ -14.38 0 0 0 -5.644 0 -1.112 0] [ 0 -6.36 0 0 0 2.177 0 -1.413] [ 0 0 -6.36 0 1.112 0 2.177 0] [ 0 0 0 -6.36 0 -1.413 0 2.177] [ -5.644 0 1.112 0 -14.38 0 0 0] [ 0 2.177 0 -1.413 0 -6.36 0 0] [ -1.112 0 2.177 0 0 0 -6.36 0] [ 0 -1.413 0 2.177 0 0 0 -6.36] HijI(0.3,0.15,0.15)= [ 0 0 0 0 0 2.182 0 2.182] [ 0 0 0 0 -2.182 0 2.773 0] [ 0 0 0 0 0 2.773 0 2.773] [ 0 0 0 0 -2.182 0 2.773 0] [ 0 2.182 0 2.182 0 0 0 0] [ -2.182 0 -2.773 0 0 0 0 0] [ 0 -2.773 0 -2.773 0 0 0 0] [ -2.182 0 -2.773 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -20.6651: ( 0.6934, 0.0000) ( 0.0000, 0.0969) ( -0.0193, 0.0000) ( 0.0000, 0.0969) ( 0.6934, 0.0000) ( 0.0000, 0.0969) ( 0.0193, 0.0000) ( 0.0000, 0.0969) -12.5336: ( -0.4571, 0.0000) ( 0.0000, 0.3269) ( -0.2780, 0.0000) ( 0.0000, 0.3269) ( 0.4571, 0.0000) ( 0.0000, -0.3269) ( -0.2780, 0.0000) ( 0.0000, -0.3269) -11.1843: ( -0.0591, 0.0000) ( 0.0000, 0.2705) ( 0.5917, 0.0000) ( 0.0000, 0.2705) ( -0.0591, 0.0000) ( 0.0000, 0.2705) ( -0.5917, 0.0000) ( 0.0000, 0.2705) -9.9502: ( 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) -6.1589: ( -0.5310, 0.0000) ( 0.0000, -0.2272) ( 0.3388, 0.0000) ( 0.0000, -0.2272) ( 0.5310, 0.0000) ( 0.0000, 0.2272) ( 0.3388, 0.0000) ( 0.0000, 0.2272) -2.7698: ( 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) -2.3081: ( 0.0000, 0.1251) ( 0.4092, 0.0000) ( 0.0000, 0.3867) ( 0.4092, 0.0000) ( 0.0000, 0.1251) ( 0.4092, 0.0000) ( 0.0000, -0.3867) ( 0.4092, 0.0000) -1.3499: ( 0.0952, 0.0000) ( 0.0000, 0.3025) ( 0.5549, 0.0000) ( 0.0000, 0.3025) ( -0.0952, 0.0000) ( 0.0000, -0.3025) ( 0.5549, 0.0000) ( 0.0000, -0.3025) Molecular orbitals: E( 0)=-20.6651: +0.69[3sGe0]-0.10[3pyGe0]-0.02[3pzGe0]-0.10[3pxGe0]+0.69[3sGe1]+0.10[3pyGe1]+0.02[3pzGe1]+0.10[3pxGe1] E( 1)=-12.5336: -0.46[3sGe0]+0.33[3pyGe0]-0.28[3pzGe0]+0.33[3pxGe0]+0.46[3sGe1]+0.33[3pyGe1]-0.28[3pzGe1]+0.33[3pxGe1] E( 2)=-11.1843: -0.06[3sGe0]+0.27[3pyGe0]+0.59[3pzGe0]+0.27[3pxGe0]-0.06[3sGe1]-0.27[3pyGe1]-0.59[3pzGe1]-0.27[3pxGe1] E( 3)= -9.9502: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -6.1589: -0.53[3sGe0]+0.23[3pyGe0]+0.34[3pzGe0]+0.23[3pxGe0]+0.53[3sGe1]-0.23[3pyGe1]+0.34[3pzGe1]-0.23[3pxGe1] E( 5)= -2.7698: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 6)= -2.3081: +0.13[3sGe0]+0.41[3pyGe0]+0.39[3pzGe0]+0.41[3pxGe0]+0.13[3sGe1]+0.41[3pyGe1]+0.39[3pzGe1]+0.41[3pxGe1] E( 7)= -1.3499: +0.10[3sGe0]-0.30[3pyGe0]+0.55[3pzGe0]-0.30[3pxGe0]-0.10[3sGe1]-0.30[3pyGe1]+0.55[3pzGe1]-0.30[3pxGe1] #================================================ # k = (0.2, 0.1, 0.1): - #================================================ HijR(0.2,0.1,0.1)= [ -14.38 0 0 0 -6.431 0 -0.5152 0] [ 0 -6.36 0 0 0 2.481 0 -0.6547] [ 0 0 -6.36 0 0.5152 0 2.481 0] [ 0 0 0 -6.36 0 -0.6547 0 2.481] [ -6.431 0 0.5152 0 -14.38 0 0 0] [ 0 2.481 0 -0.6547 0 -6.36 0 0] [ -0.5152 0 2.481 0 0 0 -6.36 0] [ 0 -0.6547 0 2.481 0 0 0 -6.36] HijI(0.2,0.1,0.1)= [ 0 0 0 0 0 1.586 0 1.586] [ 0 0 0 0 -1.586 0 2.015 0] [ 0 0 0 0 0 2.015 0 2.015] [ 0 0 0 0 -1.586 0 2.015 0] [ 0 1.586 0 1.586 0 0 0 0] [ -1.586 0 -2.015 0 0 0 0 0] [ 0 -2.015 0 -2.015 0 0 0 0] [ -1.586 0 -2.015 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -21.1156: ( 0.7009, 0.0000) ( 0.0000, 0.0661) ( -0.0077, 0.0000) ( 0.0000, 0.0661) ( 0.7009, 0.0000) ( 0.0000, 0.0661) ( 0.0077, 0.0000) ( 0.0000, 0.0661) -11.1726: ( -0.4057, 0.0000) ( 0.0000, 0.3742) ( -0.2354, 0.0000) ( 0.0000, 0.3742) ( 0.4057, 0.0000) ( 0.0000, -0.3742) ( -0.2354, 0.0000) ( 0.0000, -0.3742) -10.2332: ( -0.0337, 0.0000) ( 0.0000, 0.2158) ( 0.6369, 0.0000) ( 0.0000, 0.2158) ( -0.0337, 0.0000) ( 0.0000, 0.2158) ( -0.6369, 0.0000) ( 0.0000, 0.2158) -9.4952: ( 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) -6.4403: ( -0.5739, 0.0000) ( 0.0000, -0.2324) ( 0.2503, 0.0000) ( 0.0000, -0.2324) ( 0.5739, 0.0000) ( 0.0000, 0.2324) ( 0.2503, 0.0000) ( 0.0000, 0.2324) -3.2248: ( 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) -2.8368: ( 0.0000, 0.0875) ( 0.4462, 0.0000) ( 0.0000, 0.3070) ( 0.4462, 0.0000) ( 0.0000, 0.0875) ( 0.4462, 0.0000) ( 0.0000, -0.3070) ( 0.4462, 0.0000) -2.4015: ( 0.0779, 0.0000) ( 0.0000, 0.2366) ( 0.6180, 0.0000) ( 0.0000, 0.2366) ( -0.0779, 0.0000) ( 0.0000, -0.2366) ( 0.6180, 0.0000) ( 0.0000, -0.2366) Molecular orbitals: E( 0)=-21.1156: +0.70[3sGe0]-0.07[3pyGe0]-0.07[3pxGe0]+0.70[3sGe1]+0.07[3pyGe1]+0.07[3pxGe1] E( 1)=-11.1726: -0.41[3sGe0]+0.37[3pyGe0]-0.24[3pzGe0]+0.37[3pxGe0]+0.41[3sGe1]+0.37[3pyGe1]-0.24[3pzGe1]+0.37[3pxGe1] E( 2)=-10.2332: -0.03[3sGe0]+0.22[3pyGe0]+0.64[3pzGe0]+0.22[3pxGe0]-0.03[3sGe1]-0.22[3pyGe1]-0.64[3pzGe1]-0.22[3pxGe1] E( 3)= -9.4952: +0.50[3pyGe0]-0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 4)= -6.4403: -0.57[3sGe0]-0.23[3pyGe0]+0.25[3pzGe0]-0.23[3pxGe0]+0.57[3sGe1]-0.23[3pyGe1]+0.25[3pzGe1]-0.23[3pxGe1] E( 5)= -3.2248: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 6)= -2.8368: +0.09[3sGe0]+0.45[3pyGe0]+0.31[3pzGe0]+0.45[3pxGe0]-0.09[3sGe1]+0.45[3pyGe1]+0.31[3pzGe1]+0.45[3pxGe1] E( 7)= -2.4015: +0.08[3sGe0]-0.24[3pyGe0]+0.62[3pzGe0]-0.24[3pxGe0]-0.08[3sGe1]-0.24[3pyGe1]+0.62[3pzGe1]-0.24[3pxGe1] #================================================ # k = (0.1, 0.05, 0.05): - #================================================ HijR(0.1,0.05,0.05)= [ -14.38 0 0 0 -6.936 0 -0.132 0] [ 0 -6.36 0 0 0 2.675 0 -0.1678] [ 0 0 -6.36 0 0.132 0 2.675 0] [ 0 0 0 -6.36 0 -0.1678 0 2.675] [ -6.936 0 0.132 0 -14.38 0 0 0] [ 0 2.675 0 -0.1678 0 -6.36 0 0] [ -0.132 0 2.675 0 0 0 -6.36 0] [ 0 -0.1678 0 2.675 0 0 0 -6.36] HijI(0.1,0.05,0.05)= [ 0 0 0 0 0 0.8336 0 0.8336] [ 0 0 0 0 -0.8336 0 1.059 0] [ 0 0 0 0 0 1.059 0 1.059] [ 0 0 0 0 -0.8336 0 1.059 0] [ 0 0.8336 0 0.8336 0 0 0 0] [ -0.8336 0 -1.059 0 0 0 0 0] [ 0 -1.059 0 -1.059 0 0 0 0] [ -0.8336 0 -1.059 0 0 0 0 0] E (eV): Cij 0:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -21.3952: ( 0.7055, 0.0000) ( 0.0000, 0.0334) ( -0.0018, 0.0000) ( 0.0000, 0.0334) ( 0.7055, 0.0000) ( 0.0000, 0.0334) ( 0.0018, 0.0000) ( 0.0000, 0.0334) -9.8437: ( 0.0000, -0.3110) ( -0.4352, 0.0000) ( 0.0000, -0.1564) ( -0.4352, 0.0000) ( 0.0000, 0.3110) ( 0.4352, 0.0000) ( 0.0000, -0.1564) ( 0.4352, 0.0000) -9.4345: ( -0.0104, 0.0000) ( 0.0000, 0.1281) ( 0.6834, 0.0000) ( 0.0000, 0.1281) ( -0.0104, 0.0000) ( 0.0000, 0.1281) ( -0.6834, 0.0000) ( 0.0000, 0.1281) -9.2030: ( 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) -6.8778: ( -0.6343, 0.0000) ( 0.0000, -0.2067) ( 0.1109, 0.0000) ( 0.0000, -0.2067) ( 0.6343, 0.0000) ( 0.0000, 0.2067) ( 0.1109, 0.0000) ( 0.0000, 0.2067) -3.5170: ( 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) -3.3740: ( 0.0000, 0.0461) ( 0.4821, 0.0000) ( 0.0000, 0.1815) ( 0.4821, 0.0000) ( 0.0000, 0.0461) ( 0.4821, 0.0000) ( 0.0000, -0.1815) ( 0.4821, 0.0000) -3.2748: ( 0.0319, 0.0000) ( 0.0000, 0.1337) ( 0.6806, 0.0000) ( 0.0000, 0.1337) ( -0.0319, 0.0000) ( 0.0000, -0.1337) ( 0.6806, 0.0000) ( 0.0000, -0.1337) Molecular orbitals: E( 0)=-21.3952: +0.71[3sGe0]-0.03[3pyGe0]-0.03[3pxGe0]+0.71[3sGe1]+0.03[3pyGe1]+0.03[3pxGe1] E( 1)= -9.8437: -0.31[3sGe0]-0.44[3pyGe0]+0.16[3pzGe0]-0.44[3pxGe0]+0.31[3sGe1]+0.44[3pyGe1]-0.16[3pzGe1]+0.44[3pxGe1] E( 2)= -9.4345: -0.01[3sGe0]+0.13[3pyGe0]+0.68[3pzGe0]+0.13[3pxGe0]-0.01[3sGe1]-0.13[3pyGe1]-0.68[3pzGe1]-0.13[3pxGe1] E( 3)= -9.2030: -0.50[3pyGe0]+0.50[3pxGe0]+0.50[3pyGe1]-0.50[3pxGe1] E( 4)= -6.8778: -0.63[3sGe0]-0.21[3pyGe0]+0.11[3pzGe0]-0.21[3pxGe0]+0.63[3sGe1]-0.21[3pyGe1]+0.11[3pzGe1]-0.21[3pxGe1] E( 5)= -3.5170: -0.50[3pyGe0]+0.50[3pxGe0]-0.50[3pyGe1]+0.50[3pxGe1] E( 6)= -3.3740: +0.05[3sGe0]+0.48[3pyGe0]+0.18[3pzGe0]+0.48[3pxGe0]-0.05[3sGe1]+0.48[3pyGe1]+0.18[3pzGe1]+0.48[3pxGe1] E( 7)= -3.2748: +0.03[3sGe0]-0.13[3pyGe0]+0.68[3pzGe0]-0.13[3pxGe0]-0.03[3sGe1]-0.13[3pyGe1]+0.68[3pzGe1]-0.13[3pxGe1] #================================================ # k = (0.000000, 0.000000, 0.000000): - #================================================ HijR(0.000000,0.000000,0.000000)= [ -14.38 0 0 0 -7.11 0 0 0] [ 0 -6.36 0 0 0 2.742 0 0] [ 0 0 -6.36 0 0 0 2.742 0] [ 0 0 0 -6.36 0 0 0 2.742] [ -7.11 0 0 0 -14.38 0 0 0] [ 0 2.742 0 0 0 -6.36 0 0] [ 0 0 2.742 0 0 0 -6.36 0] [ 0 0 0 2.742 0 0 0 -6.36] 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:Ge3s 0:Ge3py 0:Ge3pz 0:Ge3px 1:Ge3s 1:Ge3py 1:Ge3pz 1:Ge3px -21.4899: ( 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) -9.1024: ( 0.0000, 0.0000) ( 0.5270, 0.0000) ( -0.4677, 0.0000) ( -0.0594, 0.0000) ( 0.0000, 0.0000) ( -0.5270, 0.0000) ( 0.4677, 0.0000) ( 0.0594, 0.0000) -9.1024: ( 0.0000, 0.0000) ( 0.2357, 0.0000) ( 0.3386, 0.0000) ( -0.5743, 0.0000) ( 0.0000, 0.0000) ( -0.2357, 0.0000) ( -0.3386, 0.0000) ( 0.5743, 0.0000) -9.1024: ( 0.0000, 0.0000) ( -0.4084, 0.0000) ( -0.4081, 0.0000) ( -0.4083, 0.0000) ( 0.0000, 0.0000) ( 0.4084, 0.0000) ( 0.4081, 0.0000) ( 0.4083, 0.0000) -7.2701: ( -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) -3.6176: ( 0.0000, 0.0000) ( 0.4083, 0.0000) ( 0.4082, 0.0000) ( 0.4082, 0.0000) ( 0.0000, 0.0000) ( 0.4083, 0.0000) ( 0.4082, 0.0000) ( 0.4082, 0.0000) -3.6176: ( 0.0000, 0.0000) ( 0.5244, 0.0000) ( -0.4713, 0.0000) ( -0.0531, 0.0000) ( 0.0000, 0.0000) ( 0.5244, 0.0000) ( -0.4713, 0.0000) ( -0.0531, 0.0000) -3.6176: ( 0.0000, 0.0000) ( 0.2418, 0.0000) ( 0.3338, 0.0000) ( -0.5745, 0.0000) ( 0.0000, 0.0000) ( 0.2418, 0.0000) ( 0.3338, 0.0000) ( -0.5745, 0.0000) Molecular orbitals: E( 0)=-21.4899: +0.71[3sGe0]+0.71[3sGe1] E( 1)= -9.1024: +0.53[3pyGe0]-0.47[3pzGe0]-0.06[3pxGe0]-0.53[3pyGe1]+0.47[3pzGe1]+0.06[3pxGe1] E( 2)= -9.1024: +0.24[3pyGe0]+0.34[3pzGe0]-0.57[3pxGe0]-0.24[3pyGe1]-0.34[3pzGe1]+0.57[3pxGe1] E( 3)= -9.1024: -0.41[3pyGe0]-0.41[3pzGe0]-0.41[3pxGe0]+0.41[3pyGe1]+0.41[3pzGe1]+0.41[3pxGe1] E( 4)= -7.2701: -0.71[3sGe0]+0.71[3sGe1] E( 5)= -3.6176: +0.41[3pyGe0]+0.41[3pzGe0]+0.41[3pxGe0]+0.41[3pyGe1]+0.41[3pzGe1]+0.41[3pxGe1] E( 6)= -3.6176: +0.52[3pyGe0]-0.47[3pzGe0]-0.05[3pxGe0]+0.52[3pyGe1]-0.47[3pzGe1]-0.05[3pxGe1] E( 7)= -3.6176: +0.24[3pyGe0]+0.33[3pzGe0]-0.57[3pxGe0]+0.24[3pyGe1]+0.33[3pzGe1]-0.57[3pxGe1]