#==========================================# # Harrison's Tight-Binding # #==========================================# # Control parameters CrystalName : GaAs CIFFile : GaAs.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 [GaAs.cif] Convert to Primitive Cell. SpaceGroup: F -4 3 m 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:5.508, 5.508, 5.508, 90., 90., 90. CrystalName: cell: 3.894744 3.894744 3.894744 60.000000 60.000000 60.000000 Vectors: ( 2.754000 2.754000 0.000000) ( 0.000000 2.754000 2.754000) ( 2.754000 0.000000 2.754000) nAtomType: 2 #1: Ga : Ga [31.00000] () (69.723) #2: As : As [33.00000] () (74.92159) nTotalExpandedAtomSite: 2 Ga1 (Ga)[#1]: (0, 0, 0) [1.] As1 (As)[#2]: (0.25, 0.25, 0.25) [1.] # Electronic parameters 0: Ga kF=1.66 rc=0.59 n l m [orbname]: E0 [eV] 3 0 0 [3s]: -11.37 3 1 -1 [3py]: -4.90 3 1 0 [3pz]: -4.90 3 1 1 [3px]: -4.90 1: As rc=0.51 n l m [orbname]: E0 [eV] 3 0 0 [3s]: -17.33 3 1 -1 [3py]: -7.91 3 1 0 [3pz]: -7.91 3 1 1 [3px]: -7.91 # Hij information nOrbitals: 8 0: iSite=0 Ga 3s 1: iSite=0 Ga 3py 2: iSite=0 Ga 3pz 3: iSite=0 Ga 3px 4: iSite=1 As 3s 5: iSite=1 As 3py 6: iSite=1 As 3pz 7: iSite=1 As 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)= [ -11.37 0 0 0 -2.652 -2.013 -2.013 -2.013] [ 0 -4.9 0 0 2.013 1.023 -2.557 -2.557] [ 0 0 -4.9 0 2.013 -2.557 1.023 -2.557] [ 0 0 0 -4.9 2.013 -2.557 -2.557 1.023] [ -2.652 2.013 2.013 2.013 -17.33 0 0 0] [ -2.013 1.023 -2.557 -2.557 0 -7.91 0 0] [ -2.013 -2.557 1.023 -2.557 0 0 -7.91 0] [ -2.013 -2.557 -2.557 1.023 0 0 0 -7.91] HijI(0.5,0.5,0.5)= [ 0 0 0 0 2.652 2.013 2.013 2.013] [ 0 0 0 0 -2.013 -1.023 2.557 2.557] [ 0 0 0 0 -2.013 2.557 -1.023 2.557] [ 0 0 0 0 -2.013 2.557 2.557 -1.023] [ -2.652 2.013 2.013 2.013 0 0 0 0] [ -2.013 1.023 -2.557 -2.557 0 0 0 0] [ -2.013 -2.557 1.023 -2.557 0 0 0 0] [ -2.013 -2.557 -2.557 1.023 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.4480: ( 0.2674, -0.2674) ( -0.1110, 0.1110) ( -0.1110, 0.1110) ( -0.1110, 0.1110) ( 0.8846, 0.0000) ( 0.0134, 0.0000) ( 0.0134, 0.0000) ( 0.0134, 0.0000) -15.9402: ( 0.6001, 0.0000) ( 0.2398, 0.0000) ( 0.2398, 0.0000) ( 0.2398, 0.0000) ( -0.1035, -0.1035) ( 0.2726, 0.2726) ( 0.2726, 0.2726) ( 0.2726, 0.2726) -11.6875: ( 0.0000, 0.0000) ( 0.0989, -0.2178) ( -0.3381, 0.3381) ( 0.2392, -0.1203) ( 0.0000, 0.0000) ( -0.3003, 0.1127) ( 0.6410, 0.0000) ( -0.3407, -0.1127) -11.6875: ( 0.0000, 0.0000) ( -0.3179, 0.2829) ( -0.0416, -0.0894) ( 0.3595, -0.1935) ( 0.0000, 0.0000) ( 0.5695, 0.0332) ( -0.0453, 0.1242) ( -0.5242, -0.1574) -5.9649: ( 0.6775, 0.0000) ( -0.2498, 0.0000) ( -0.2498, 0.0000) ( -0.2498, 0.0000) ( -0.2908, -0.2908) ( -0.1755, -0.1755) ( -0.1755, -0.1755) ( -0.1755, -0.1755) -1.1225: ( 0.0000, 0.0000) ( -0.5293, 0.0478) ( -0.0652, -0.0478) ( 0.5945, 0.0000) ( 0.0000, 0.0000) ( -0.3044, -0.2540) ( -0.0092, -0.0596) ( 0.3136, 0.3136) -1.1225: ( 0.0000, 0.0000) ( 0.0889, -0.3714) ( -0.2226, 0.6101) ( 0.1336, -0.2387) ( 0.0000, 0.0000) ( 0.2428, -0.1490) ( -0.4393, 0.2044) ( 0.1964, -0.0554) 0.8432: ( -0.1377, 0.1377) ( -0.3073, 0.3073) ( -0.3073, 0.3073) ( -0.3073, 0.3073) ( -0.1640, 0.0000) ( 0.3506, 0.0000) ( 0.3506, 0.0000) ( 0.3506, 0.0000) Molecular orbitals: E( 0)=-20.4480: +0.38[3sGa0]-0.16[3pyGa0]-0.16[3pzGa0]-0.16[3pxGa0]+0.88[3sAs1]+0.01[3pyAs1]+0.01[3pzAs1]+0.01[3pxAs1] E( 1)=-15.9402: +0.60[3sGa0]+0.24[3pyGa0]+0.24[3pzGa0]+0.24[3pxGa0]-0.15[3sAs1]+0.39[3pyAs1]+0.39[3pzAs1]+0.39[3pxAs1] E( 2)=-11.6875: +0.24[3pyGa0]-0.48[3pzGa0]+0.27[3pxGa0]-0.32[3pyAs1]+0.64[3pzAs1]-0.36[3pxAs1] E( 3)=-11.6875: -0.43[3pyGa0]-0.10[3pzGa0]+0.41[3pxGa0]+0.57[3pyAs1]-0.13[3pzAs1]-0.55[3pxAs1] E( 4)= -5.9649: +0.68[3sGa0]-0.25[3pyGa0]-0.25[3pzGa0]-0.25[3pxGa0]-0.41[3sAs1]-0.25[3pyAs1]-0.25[3pzAs1]-0.25[3pxAs1] E( 5)= -1.1225: -0.53[3pyGa0]-0.08[3pzGa0]+0.59[3pxGa0]-0.40[3pyAs1]-0.06[3pzAs1]+0.44[3pxAs1] E( 6)= -1.1225: +0.38[3pyGa0]-0.65[3pzGa0]+0.27[3pxGa0]+0.28[3pyAs1]-0.48[3pzAs1]+0.20[3pxAs1] E( 7)= 0.8432: -0.19[3sGa0]-0.43[3pyGa0]-0.43[3pzGa0]-0.43[3pxGa0]-0.16[3sAs1]+0.35[3pyAs1]+0.35[3pzAs1]+0.35[3pxAs1] #================================================ # k = (0.4375, 0.4375, 0.4375): - #================================================ HijR(0.4375,0.4375,0.4375)= [ -11.37 0 0 0 -3.465 -1.771 -1.771 -1.771] [ 0 -4.9 0 0 1.771 1.337 -2.25 -2.25] [ 0 0 -4.9 0 1.771 -2.25 1.337 -2.25] [ 0 0 0 -4.9 1.771 -2.25 -2.25 1.337] [ -3.465 1.771 1.771 1.771 -17.33 0 0 0] [ -1.771 1.337 -2.25 -2.25 0 -7.91 0 0] [ -1.771 -2.25 1.337 -2.25 0 0 -7.91 0] [ -1.771 -2.25 -2.25 1.337 0 0 0 -7.91] HijI(0.4375,0.4375,0.4375)= [ 0 0 0 0 1.915 2.158 2.158 2.158] [ 0 0 0 0 -2.158 -0.7387 2.742 2.742] [ 0 0 0 0 -2.158 2.742 -0.7387 2.742] [ 0 0 0 0 -2.158 2.742 2.742 -0.7387] [ -1.915 2.158 2.158 2.158 0 0 0 0] [ -2.158 0.7387 -2.742 -2.742 0 0 0 0] [ -2.158 -2.742 0.7387 -2.742 0 0 0 0] [ -2.158 -2.742 -2.742 0.7387 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.5728: ( 0.3626, -0.1687) ( -0.0853, 0.1247) ( -0.0853, 0.1247) ( -0.0853, 0.1247) ( 0.8758, 0.0000) ( 0.0114, 0.0374) ( 0.0114, 0.0374) ( 0.0114, 0.0374) -15.7144: ( 0.5842, 0.0000) ( 0.2320, -0.0756) ( 0.2320, -0.0756) ( 0.2320, -0.0756) ( -0.1873, -0.0113) ( 0.2726, 0.2720) ( 0.2726, 0.2720) ( 0.2726, 0.2720) -11.6249: ( 0.0000, 0.0000) ( -0.0090, -0.2304) ( 0.3237, -0.0750) ( -0.3147, 0.3054) ( 0.0000, 0.0000) ( -0.2072, 0.2309) ( -0.3828, -0.2309) ( 0.5900, 0.0000) -11.6249: ( 0.0000, 0.0000) ( 0.3904, -0.1780) ( -0.3548, -0.0310) ( -0.0356, 0.2090) ( 0.0000, 0.0000) ( -0.5437, -0.1939) ( 0.3135, 0.3624) ( 0.2302, -0.1685) -5.9491: ( 0.6790, 0.0000) ( -0.2475, 0.0153) ( -0.2475, 0.0153) ( -0.2475, 0.0153) ( -0.3310, -0.2479) ( -0.1768, -0.1730) ( -0.1768, -0.1730) ( -0.1768, -0.1730) -1.1851: ( 0.0000, 0.0000) ( 0.4564, -0.4429) ( -0.2124, 0.3575) ( -0.2440, 0.0854) ( 0.0000, 0.0000) ( 0.4727, 0.0000) ( -0.2983, 0.0807) ( -0.1744, -0.0807) -1.1851: ( 0.0000, 0.0000) ( 0.1579, 0.0090) ( 0.2806, -0.4217) ( -0.4385, 0.4127) ( 0.0000, 0.0000) ( 0.0796, 0.0865) ( 0.3679, -0.0796) ( -0.4475, -0.0068) 0.7263: ( -0.1060, 0.1626) ( -0.2501, 0.3563) ( -0.2501, 0.3563) ( -0.2501, 0.3563) ( -0.1637, -0.0048) ( 0.3498, 0.0000) ( 0.3498, 0.0000) ( 0.3498, 0.0000) Molecular orbitals: E( 0)=-20.5728: +0.40[3sGa0]-0.15[3pyGa0]-0.15[3pzGa0]-0.15[3pxGa0]+0.88[3sAs1]+0.04[3pyAs1]+0.04[3pzAs1]+0.04[3pxAs1] E( 1)=-15.7144: +0.58[3sGa0]+0.24[3pyGa0]+0.24[3pzGa0]+0.24[3pxGa0]-0.19[3sAs1]+0.39[3pyAs1]+0.39[3pzAs1]+0.39[3pxAs1] E( 2)=-11.6249: -0.23[3pyGa0]+0.33[3pzGa0]-0.44[3pxGa0]-0.31[3pyAs1]-0.45[3pzAs1]+0.59[3pxAs1] E( 3)=-11.6249: +0.43[3pyGa0]-0.36[3pzGa0]-0.21[3pxGa0]-0.58[3pyAs1]+0.48[3pzAs1]+0.29[3pxAs1] E( 4)= -5.9491: +0.68[3sGa0]-0.25[3pyGa0]-0.25[3pzGa0]-0.25[3pxGa0]-0.41[3sAs1]-0.25[3pyAs1]-0.25[3pzAs1]-0.25[3pxAs1] E( 5)= -1.1851: +0.64[3pyGa0]-0.42[3pzGa0]-0.26[3pxGa0]+0.47[3pyAs1]-0.31[3pzAs1]-0.19[3pxAs1] E( 6)= -1.1851: +0.16[3pyGa0]+0.51[3pzGa0]-0.60[3pxGa0]+0.12[3pyAs1]+0.38[3pzAs1]-0.45[3pxAs1] E( 7)= 0.7263: -0.19[3sGa0]-0.44[3pyGa0]-0.44[3pzGa0]-0.44[3pxGa0]-0.16[3sAs1]+0.35[3pyAs1]+0.35[3pzAs1]+0.35[3pxAs1] #================================================ # k = (0.375, 0.375, 0.375): - #================================================ HijR(0.375,0.375,0.375)= [ -11.37 0 0 0 -4.312 -1.461 -1.461 -1.461] [ 0 -4.9 0 0 1.461 1.663 -1.856 -1.856] [ 0 0 -4.9 0 1.461 -1.856 1.663 -1.856] [ 0 0 0 -4.9 1.461 -1.856 -1.856 1.663] [ -4.312 1.461 1.461 1.461 -17.33 0 0 0] [ -1.461 1.663 -1.856 -1.856 0 -7.91 0 0] [ -1.461 -1.856 1.663 -1.856 0 0 -7.91 0] [ -1.461 -1.856 -1.856 1.663 0 0 0 -7.91] HijI(0.375,0.375,0.375)= [ 0 0 0 0 1.286 2.186 2.186 2.186] [ 0 0 0 0 -2.186 -0.4962 2.778 2.778] [ 0 0 0 0 -2.186 2.778 -0.4962 2.778] [ 0 0 0 0 -2.186 2.778 2.778 -0.4962] [ -1.286 2.186 2.186 2.186 0 0 0 0] [ -2.186 0.4962 -2.778 -2.778 0 0 0 0] [ -2.186 -2.778 0.4962 -2.778 0 0 0 0] [ -2.186 -2.778 -2.778 0.4962 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.8838: ( 0.4332, -0.0942) ( -0.0589, 0.1226) ( -0.0589, 0.1226) ( -0.0589, 0.1226) ( 0.8587, 0.0000) ( 0.0075, 0.0588) ( 0.0075, 0.0588) ( 0.0075, 0.0588) -15.1034: ( 0.5469, 0.0000) ( 0.2151, -0.1350) ( 0.2151, -0.1350) ( 0.2151, -0.1350) ( -0.2382, 0.0519) ( 0.2673, 0.2791) ( 0.2673, 0.2791) ( 0.2673, 0.2791) -11.4425: ( 0.0000, 0.0000) ( -0.0469, -0.2715) ( -0.2925, 0.2721) ( 0.3394, -0.0006) ( 0.0000, 0.0000) ( -0.2049, 0.3139) ( 0.5436, 0.0000) ( -0.3387, -0.3139) -11.4425: ( 0.0000, 0.0000) ( -0.2183, 0.3320) ( -0.1154, -0.2467) ( 0.3336, -0.0853) ( 0.0000, 0.0000) ( 0.5252, -0.1285) ( -0.1137, 0.3528) ( -0.4115, -0.2243) -5.9062: ( 0.6838, 0.0000) ( -0.2403, 0.0306) ( -0.2403, 0.0306) ( -0.2403, 0.0306) ( -0.3679, -0.2032) ( -0.1755, -0.1707) ( -0.1755, -0.1707) ( -0.1755, -0.1707) -1.3675: ( 0.0000, 0.0000) ( 0.6502, 0.0000) ( -0.3219, 0.0871) ( -0.3283, -0.0871) ( 0.0000, 0.0000) ( 0.3498, 0.3254) ( -0.2168, -0.1142) ( -0.1330, -0.2112) -1.3675: ( 0.0000, 0.0000) ( -0.0667, 0.0754) ( 0.4686, 0.3196) ( -0.4019, -0.3949) ( 0.0000, 0.0000) ( -0.0736, 0.0072) ( 0.0922, 0.4065) ( -0.0186, -0.4136) 0.3834: ( 0.1912, -0.0122) ( 0.4378, 0.0000) ( 0.4378, 0.0000) ( 0.4378, 0.0000) ( 0.0609, 0.1512) ( -0.1451, -0.3154) ( -0.1451, -0.3154) ( -0.1451, -0.3154) Molecular orbitals: E( 0)=-20.8838: +0.44[3sGa0]-0.14[3pyGa0]-0.14[3pzGa0]-0.14[3pxGa0]+0.86[3sAs1]+0.06[3pyAs1]+0.06[3pzAs1]+0.06[3pxAs1] E( 1)=-15.1034: +0.55[3sGa0]+0.25[3pyGa0]+0.25[3pzGa0]+0.25[3pxGa0]-0.24[3sAs1]+0.39[3pyAs1]+0.39[3pzAs1]+0.39[3pxAs1] E( 2)=-11.4425: -0.28[3pyGa0]-0.40[3pzGa0]+0.34[3pxGa0]-0.37[3pyAs1]+0.54[3pzAs1]-0.46[3pxAs1] E( 3)=-11.4425: -0.40[3pyGa0]-0.27[3pzGa0]+0.34[3pxGa0]+0.54[3pyAs1]-0.37[3pzAs1]-0.47[3pxAs1] E( 4)= -5.9062: +0.68[3sGa0]-0.24[3pyGa0]-0.24[3pzGa0]-0.24[3pxGa0]-0.42[3sAs1]-0.24[3pyAs1]-0.24[3pzAs1]-0.24[3pxAs1] E( 5)= -1.3675: +0.65[3pyGa0]-0.33[3pzGa0]-0.34[3pxGa0]+0.48[3pyAs1]-0.25[3pzAs1]-0.25[3pxAs1] E( 6)= -1.3675: -0.10[3pyGa0]+0.57[3pzGa0]-0.56[3pxGa0]-0.07[3pyAs1]+0.42[3pzAs1]-0.41[3pxAs1] E( 7)= 0.3834: +0.19[3sGa0]+0.44[3pyGa0]+0.44[3pzGa0]+0.44[3pxGa0]+0.16[3sAs1]-0.35[3pyAs1]-0.35[3pzAs1]-0.35[3pxAs1] #================================================ # k = (0.3125, 0.3125, 0.3125): - #================================================ HijR(0.3125,0.3125,0.3125)= [ -11.37 0 0 0 -5.146 -1.116 -1.116 -1.116] [ 0 -4.9 0 0 1.116 1.985 -1.418 -1.418] [ 0 0 -4.9 0 1.116 -1.418 1.985 -1.418] [ 0 0 0 -4.9 1.116 -1.418 -1.418 1.985] [ -5.146 1.116 1.116 1.116 -17.33 0 0 0] [ -1.116 1.985 -1.418 -1.418 0 -7.91 0 0] [ -1.116 -1.418 1.985 -1.418 0 0 -7.91 0] [ -1.116 -1.418 -1.418 1.985 0 0 0 -7.91] HijI(0.3125,0.3125,0.3125)= [ 0 0 0 0 0.7858 2.087 2.087 2.087] [ 0 0 0 0 -2.087 -0.3031 2.652 2.652] [ 0 0 0 0 -2.087 2.652 -0.3031 2.652] [ 0 0 0 0 -2.087 2.652 2.652 -0.3031] [ -0.7858 2.087 2.087 2.087 0 0 0 0] [ -2.087 0.3031 -2.652 -2.652 0 0 0 0] [ -2.087 -2.652 0.3031 -2.652 0 0 0 0] [ -2.087 -2.652 -2.652 0.3031 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -21.2682: ( 0.4810, -0.0481) ( -0.0378, 0.1098) ( -0.0378, 0.1098) ( -0.0378, 0.1098) ( 0.8447, 0.0000) ( 0.0042, 0.0640) ( 0.0042, 0.0640) ( 0.0042, 0.0640) -14.2286: ( 0.3274, -0.3807) ( -0.0066, -0.2652) ( -0.0066, -0.2652) ( -0.0066, -0.2652) ( -0.1115, 0.2491) ( 0.3926, 0.0000) ( 0.3926, 0.0000) ( 0.3926, 0.0000) -11.1563: ( 0.0000, 0.0000) ( 0.2583, -0.3020) ( 0.0614, 0.0243) ( -0.3197, 0.2777) ( 0.0000, 0.0000) ( -0.5456, 0.0814) ( -0.0422, -0.0814) ( 0.5879, 0.0000) -11.1563: ( 0.0000, 0.0000) ( -0.2583, -0.0557) ( 0.4330, 0.1895) ( -0.1747, -0.1338) ( 0.0000, 0.0000) ( 0.2200, 0.2936) ( -0.2812, -0.5928) ( 0.0612, 0.2993) -5.8511: ( 0.6926, 0.0000) ( -0.2270, 0.0459) ( -0.2270, 0.0459) ( -0.2270, 0.0459) ( -0.4017, -0.1578) ( -0.1700, -0.1697) ( -0.1700, -0.1697) ( -0.1700, -0.1697) -1.6537: ( 0.0000, 0.0000) ( 0.6476, 0.0000) ( -0.2299, 0.0763) ( -0.4177, -0.0763) ( 0.0000, 0.0000) ( 0.3522, 0.3059) ( -0.1611, -0.0671) ( -0.1911, -0.2388) -1.6537: ( 0.0000, 0.0000) ( 0.0154, 0.1389) ( 0.2959, -0.5410) ( -0.3113, 0.4021) ( 0.0000, 0.0000) ( -0.0572, 0.0828) ( 0.4165, -0.1544) ( -0.3592, 0.0717) -0.1622: ( 0.1850, -0.0149) ( 0.4426, 0.0000) ( 0.4426, 0.0000) ( 0.4426, 0.0000) ( 0.0301, 0.1574) ( -0.0792, -0.3334) ( -0.0792, -0.3334) ( -0.0792, -0.3334) Molecular orbitals: E( 0)=-21.2682: +0.48[3sGa0]-0.12[3pyGa0]-0.12[3pzGa0]-0.12[3pxGa0]+0.84[3sAs1]+0.06[3pyAs1]+0.06[3pzAs1]+0.06[3pxAs1] E( 1)=-14.2286: +0.50[3sGa0]-0.27[3pyGa0]-0.27[3pzGa0]-0.27[3pxGa0]-0.27[3sAs1]+0.39[3pyAs1]+0.39[3pzAs1]+0.39[3pxAs1] E( 2)=-11.1563: +0.40[3pyGa0]+0.07[3pzGa0]-0.42[3pxGa0]-0.55[3pyAs1]-0.09[3pzAs1]+0.59[3pxAs1] E( 3)=-11.1563: -0.26[3pyGa0]+0.47[3pzGa0]-0.22[3pxGa0]+0.37[3pyAs1]-0.66[3pzAs1]+0.31[3pxAs1] E( 4)= -5.8511: +0.69[3sGa0]-0.23[3pyGa0]-0.23[3pzGa0]-0.23[3pxGa0]-0.43[3sAs1]-0.24[3pyAs1]-0.24[3pzAs1]-0.24[3pxAs1] E( 5)= -1.6537: +0.65[3pyGa0]-0.24[3pzGa0]-0.42[3pxGa0]+0.47[3pyAs1]-0.17[3pzAs1]-0.31[3pxAs1] E( 6)= -1.6537: +0.14[3pyGa0]+0.62[3pzGa0]-0.51[3pxGa0]-0.10[3pyAs1]+0.44[3pzAs1]-0.37[3pxAs1] E( 7)= -0.1622: +0.19[3sGa0]+0.44[3pyGa0]+0.44[3pzGa0]+0.44[3pxGa0]+0.16[3sAs1]-0.34[3pyAs1]-0.34[3pzAs1]-0.34[3pxAs1] #================================================ # k = (0.25, 0.25, 0.25): - #================================================ HijR(0.25,0.25,0.25)= [ -11.37 0 0 0 -5.916 -0.7702 -0.7702 -0.7702] [ 0 -4.9 0 0 0.7702 2.282 -0.9787 -0.9787] [ 0 0 -4.9 0 0.7702 -0.9787 2.282 -0.9787] [ 0 0 0 -4.9 0.7702 -0.9787 -0.9787 2.282] [ -5.916 0.7702 0.7702 0.7702 -17.33 0 0 0] [ -0.7702 2.282 -0.9787 -0.9787 0 -7.91 0 0] [ -0.7702 -0.9787 2.282 -0.9787 0 0 -7.91 0] [ -0.7702 -0.9787 -0.9787 2.282 0 0 0 -7.91] HijI(0.25,0.25,0.25)= [ 0 0 0 0 0.4204 1.859 1.859 1.859] [ 0 0 0 0 -1.859 -0.1622 2.363 2.363] [ 0 0 0 0 -1.859 2.363 -0.1622 2.363] [ 0 0 0 0 -1.859 2.363 2.363 -0.1622] [ -0.4204 1.859 1.859 1.859 0 0 0 0] [ -1.859 0.1622 -2.363 -2.363 0 0 0 0] [ -1.859 -2.363 0.1622 -2.363 0 0 0 0] [ -1.859 -2.363 -2.363 0.1622 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -21.6455: ( 0.5136, -0.0221) ( -0.0225, 0.0911) ( -0.0225, 0.0911) ( -0.0225, 0.0911) ( 0.8360, 0.0000) ( 0.0020, 0.0587) ( 0.0020, 0.0587) ( 0.0020, 0.0587) -13.1899: ( 0.2665, -0.3678) ( -0.0655, -0.2676) ( -0.0655, -0.2676) ( -0.0655, -0.2676) ( -0.0942, 0.2608) ( 0.4037, 0.0000) ( 0.4037, 0.0000) ( 0.4037, 0.0000) -10.7949: ( 0.0000, 0.0000) ( -0.3573, 0.2767) ( 0.1543, -0.0358) ( 0.2030, -0.2409) ( 0.0000, 0.0000) ( 0.6460, 0.0000) ( -0.2057, -0.0946) ( -0.4403, 0.0946) -10.7949: ( 0.0000, 0.0000) ( 0.1205, 0.0171) ( -0.3964, 0.1919) ( 0.2759, -0.2090) ( 0.0000, 0.0000) ( -0.1212, -0.1248) ( 0.6160, 0.1300) ( -0.4948, -0.0052) -5.8083: ( 0.7069, 0.0000) ( -0.2049, 0.0612) ( -0.2049, 0.0612) ( -0.2049, 0.0612) ( -0.4337, -0.1127) ( -0.1577, -0.1711) ( -0.1577, -0.1711) ( -0.1577, -0.1711) -2.0151: ( 0.0000, 0.0000) ( -0.4937, -0.1274) ( -0.1229, 0.1274) ( 0.6166, 0.0000) ( 0.0000, 0.0000) ( -0.2185, -0.2819) ( -0.1225, 0.0178) ( 0.3410, 0.2641) -2.0151: ( 0.0000, 0.0000) ( -0.4328, 0.0195) ( 0.6104, -0.2090) ( -0.1777, 0.1895) ( 0.0000, 0.0000) ( -0.2477, -0.1746) ( 0.4271, 0.1459) ( -0.1794, 0.0287) -0.8662: ( 0.1719, -0.0130) ( 0.4504, 0.0000) ( 0.4504, 0.0000) ( 0.4504, 0.0000) ( 0.0011, 0.1529) ( -0.0015, -0.3358) ( -0.0015, -0.3358) ( -0.0015, -0.3358) Molecular orbitals: E( 0)=-21.6455: +0.51[3sGa0]-0.09[3pyGa0]-0.09[3pzGa0]-0.09[3pxGa0]+0.84[3sAs1]+0.06[3pyAs1]+0.06[3pzAs1]+0.06[3pxAs1] E( 1)=-13.1899: +0.45[3sGa0]-0.28[3pyGa0]-0.28[3pzGa0]-0.28[3pxGa0]-0.28[3sAs1]+0.40[3pyAs1]+0.40[3pzAs1]+0.40[3pxAs1] E( 2)=-10.7949: -0.45[3pyGa0]+0.16[3pzGa0]+0.32[3pxGa0]+0.65[3pyAs1]-0.23[3pzAs1]-0.45[3pxAs1] E( 3)=-10.7949: +0.12[3pyGa0]-0.44[3pzGa0]+0.35[3pxGa0]-0.17[3pyAs1]+0.63[3pzAs1]-0.49[3pxAs1] E( 4)= -5.8083: +0.71[3sGa0]-0.21[3pyGa0]-0.21[3pzGa0]-0.21[3pxGa0]-0.45[3sAs1]-0.23[3pyAs1]-0.23[3pzAs1]-0.23[3pxAs1] E( 5)= -2.0151: -0.51[3pyGa0]-0.18[3pzGa0]+0.62[3pxGa0]-0.36[3pyAs1]-0.12[3pzAs1]+0.43[3pxAs1] E( 6)= -2.0151: -0.43[3pyGa0]+0.65[3pzGa0]-0.26[3pxGa0]-0.30[3pyAs1]+0.45[3pzAs1]-0.18[3pxAs1] E( 7)= -0.8662: +0.17[3sGa0]+0.45[3pyGa0]+0.45[3pzGa0]+0.45[3pxGa0]+0.15[3sAs1]-0.34[3pyAs1]-0.34[3pzAs1]-0.34[3pxAs1] #================================================ # k = (0.1875, 0.1875, 0.1875): - #================================================ HijR(0.1875,0.1875,0.1875)= [ -11.37 0 0 0 -6.574 -0.459 -0.459 -0.459] [ 0 -4.9 0 0 0.459 2.536 -0.5833 -0.5833] [ 0 0 -4.9 0 0.459 -0.5833 2.536 -0.5833] [ 0 0 0 -4.9 0.459 -0.5833 -0.5833 2.536] [ -6.574 0.459 0.459 0.459 -17.33 0 0 0] [ -0.459 2.536 -0.5833 -0.5833 0 -7.91 0 0] [ -0.459 -0.5833 2.536 -0.5833 0 0 -7.91 0] [ -0.459 -0.5833 -0.5833 2.536 0 0 0 -7.91] HijI(0.1875,0.1875,0.1875)= [ 0 0 0 0 0.1835 1.513 1.513 1.513] [ 0 0 0 0 -1.513 -0.07078 1.923 1.923] [ 0 0 0 0 -1.513 1.923 -0.07078 1.923] [ 0 0 0 0 -1.513 1.923 1.923 -0.07078] [ -0.1835 1.513 1.513 1.513 0 0 0 0] [ -1.513 0.07078 -1.923 -1.923 0 0 0 0] [ -1.513 -1.923 0.07078 -1.923 0 0 0 0] [ -1.513 -1.923 -1.923 0.07078 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -21.9703: ( 0.5359, -0.0086) ( -0.0119, 0.0697) ( -0.0119, 0.0697) ( -0.0119, 0.0697) ( 0.8313, 0.0000) ( 0.0009, 0.0474) ( 0.0009, 0.0474) ( 0.0009, 0.0474) -12.0698: ( 0.1973, -0.3481) ( -0.1285, -0.2530) ( -0.1285, -0.2530) ( -0.1285, -0.2530) ( -0.0740, 0.2511) ( 0.4203, 0.0000) ( 0.4203, 0.0000) ( 0.4203, 0.0000) -10.4009: ( 0.0000, 0.0000) ( -0.2946, 0.1883) ( 0.2439, -0.3283) ( 0.0508, 0.1399) ( 0.0000, 0.0000) ( 0.5197, 0.0000) ( -0.5681, 0.2158) ( 0.0484, -0.2158) -10.4009: ( 0.0000, 0.0000) ( -0.1222, 0.2657) ( 0.1153, 0.1651) ( 0.0069, -0.4308) ( 0.0000, 0.0000) ( 0.3656, -0.2349) ( -0.0122, -0.2990) ( -0.3534, 0.5339) -5.8154: ( 0.7291, 0.0000) ( -0.1685, 0.0755) ( -0.1685, 0.0755) ( -0.1685, 0.0755) ( -0.4661, -0.0690) ( -0.1338, -0.1737) ( -0.1338, -0.1737) ( -0.1338, -0.1737) -2.4091: ( 0.0000, 0.0000) ( 0.0176, 0.1607) ( 0.5552, 0.0000) ( -0.5728, -0.1607) ( 0.0000, 0.0000) ( -0.0482, 0.0975) ( 0.3148, 0.2012) ( -0.2665, -0.2987) -2.4091: ( 0.0000, 0.0000) ( -0.3314, -0.5683) ( 0.3003, 0.2458) ( 0.0310, 0.3225) ( 0.0000, 0.0000) ( 0.0181, -0.4423) ( 0.0812, 0.2482) ( -0.0993, 0.1941) -1.6545: ( 0.1451, -0.0051) ( 0.4623, 0.0000) ( 0.4623, 0.0000) ( 0.4623, 0.0000) ( -0.0203, 0.1343) ( 0.0893, -0.3137) ( 0.0893, -0.3137) ( 0.0893, -0.3137) Molecular orbitals: E( 0)=-21.9703: +0.54[3sGa0]-0.07[3pyGa0]-0.07[3pzGa0]-0.07[3pxGa0]+0.83[3sAs1]+0.05[3pyAs1]+0.05[3pzAs1]+0.05[3pxAs1] E( 1)=-12.0698: +0.40[3sGa0]-0.28[3pyGa0]-0.28[3pzGa0]-0.28[3pxGa0]-0.26[3sAs1]+0.42[3pyAs1]+0.42[3pzAs1]+0.42[3pxAs1] E( 2)=-10.4009: -0.35[3pyGa0]+0.41[3pzGa0]+0.15[3pxGa0]+0.52[3pyAs1]-0.61[3pzAs1]+0.22[3pxAs1] E( 3)=-10.4009: -0.29[3pyGa0]+0.20[3pzGa0]+0.43[3pxGa0]+0.43[3pyAs1]-0.30[3pzAs1]-0.64[3pxAs1] E( 4)= -5.8154: +0.73[3sGa0]-0.18[3pyGa0]-0.18[3pzGa0]-0.18[3pxGa0]-0.47[3sAs1]-0.22[3pyAs1]-0.22[3pzAs1]-0.22[3pxAs1] E( 5)= -2.4091: +0.16[3pyGa0]+0.56[3pzGa0]-0.59[3pxGa0]-0.11[3pyAs1]+0.37[3pzAs1]-0.40[3pxAs1] E( 6)= -2.4091: -0.66[3pyGa0]+0.39[3pzGa0]+0.32[3pxGa0]+0.44[3pyAs1]+0.26[3pzAs1]-0.22[3pxAs1] E( 7)= -1.6545: +0.15[3sGa0]+0.46[3pyGa0]+0.46[3pzGa0]+0.46[3pxGa0]-0.14[3sAs1]+0.33[3pyAs1]+0.33[3pzAs1]+0.33[3pxAs1] #================================================ # k = (0.125, 0.125, 0.125): - #================================================ HijR(0.125,0.125,0.125)= [ -11.37 0 0 0 -7.077 -0.2125 -0.2125 -0.2125] [ 0 -4.9 0 0 0.2125 2.73 -0.27 -0.27] [ 0 0 -4.9 0 0.2125 -0.27 2.73 -0.27] [ 0 0 0 -4.9 0.2125 -0.27 -0.27 2.73] [ -7.077 0.2125 0.2125 0.2125 -17.33 0 0 0] [ -0.2125 2.73 -0.27 -0.27 0 -7.91 0 0] [ -0.2125 -0.27 2.73 -0.27 0 0 -7.91 0] [ -0.2125 -0.27 -0.27 2.73 0 0 0 -7.91] HijI(0.125,0.125,0.125)= [ 0 0 0 0 0.0557 1.068 1.068 1.068] [ 0 0 0 0 -1.068 -0.02148 1.358 1.358] [ 0 0 0 0 -1.068 1.358 -0.02148 1.358] [ 0 0 0 0 -1.068 1.358 1.358 -0.02148] [ -0.0557 1.068 1.068 1.068 0 0 0 0] [ -1.068 0.02148 -1.358 -1.358 0 0 0 0] [ -1.068 -1.358 0.02148 -1.358 0 0 0 0] [ -1.068 -1.358 -1.358 0.02148 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -22.2167: ( 0.5506, -0.0024) ( -0.0051, 0.0469) ( -0.0051, 0.0469) ( -0.0051, 0.0469) ( 0.8288, 0.0000) ( 0.0003, 0.0329) ( 0.0003, 0.0329) ( 0.0003, 0.0329) -10.9673: ( 0.1200, -0.3051) ( -0.1968, -0.2131) ( -0.1968, -0.2131) ( -0.1968, -0.2131) ( -0.0485, 0.2178) ( 0.4436, 0.0000) ( 0.4436, 0.0000) ( 0.4436, 0.0000) -10.0335: ( 0.0000, 0.0000) ( -0.3882, 0.1784) ( 0.2021, 0.0074) ( 0.1861, -0.1859) ( 0.0000, 0.0000) ( 0.6643, 0.0000) ( -0.2806, -0.1417) ( -0.3837, 0.1417) -10.0335: ( 0.0000, 0.0000) ( 0.0826, 0.0756) ( -0.3693, 0.1335) ( 0.2867, -0.2090) ( 0.0000, 0.0000) ( -0.0676, -0.1604) ( 0.6084, 0.0513) ( -0.5407, 0.1092) -5.9209: ( 0.7617, 0.0000) ( -0.1108, 0.0827) ( -0.1108, 0.0827) ( -0.1108, 0.0827) ( -0.5019, -0.0302) ( -0.0915, -0.1679) ( -0.0915, -0.1679) ( -0.0915, -0.1679) -2.7765: ( 0.0000, 0.0000) ( 0.5321, 0.0000) ( -0.5552, 0.2403) ( 0.0231, -0.2403) ( 0.0000, 0.0000) ( 0.3109, 0.1429) ( -0.3890, -0.0087) ( 0.0780, -0.1342) -2.7765: ( 0.0000, 0.0000) ( 0.3635, 0.2373) ( 0.2760, -0.1716) ( -0.6395, -0.0658) ( 0.0000, 0.0000) ( 0.1487, 0.2363) ( 0.2074, -0.0261) ( -0.3560, -0.2102) -2.4050: ( 0.0962, 0.0067) ( 0.4773, 0.0000) ( 0.4773, 0.0000) ( 0.4773, 0.0000) ( -0.0252, 0.0990) ( 0.1875, -0.2525) ( 0.1875, -0.2525) ( 0.1875, -0.2525) Molecular orbitals: E( 0)=-22.2167: +0.55[3sGa0]-0.05[3pyGa0]-0.05[3pzGa0]-0.05[3pxGa0]+0.83[3sAs1]+0.03[3pyAs1]+0.03[3pzAs1]+0.03[3pxAs1] E( 1)=-10.9673: +0.33[3sGa0]-0.29[3pyGa0]-0.29[3pzGa0]-0.29[3pxGa0]-0.22[3sAs1]+0.44[3pyAs1]+0.44[3pzAs1]+0.44[3pxAs1] E( 2)=-10.0335: -0.43[3pyGa0]+0.20[3pzGa0]+0.26[3pxGa0]+0.66[3pyAs1]-0.31[3pzAs1]-0.41[3pxAs1] E( 3)=-10.0335: +0.11[3pyGa0]-0.39[3pzGa0]+0.35[3pxGa0]-0.17[3pyAs1]+0.61[3pzAs1]-0.55[3pxAs1] E( 4)= -5.9209: +0.76[3sGa0]-0.14[3pyGa0]-0.14[3pzGa0]-0.14[3pxGa0]-0.50[3sAs1]-0.19[3pyAs1]-0.19[3pzAs1]-0.19[3pxAs1] E( 5)= -2.7765: +0.53[3pyGa0]-0.60[3pzGa0]+0.24[3pxGa0]+0.34[3pyAs1]-0.39[3pzAs1]+0.16[3pxAs1] E( 6)= -2.7765: +0.43[3pyGa0]+0.32[3pzGa0]-0.64[3pxGa0]+0.28[3pyAs1]+0.21[3pzAs1]-0.41[3pxAs1] E( 7)= -2.4050: +0.10[3sGa0]+0.48[3pyGa0]+0.48[3pzGa0]+0.48[3pxGa0]-0.10[3sAs1]+0.31[3pyAs1]+0.31[3pzAs1]+0.31[3pxAs1] #================================================ # k = (0.0625, 0.0625, 0.0625): - #================================================ HijR(0.0625,0.0625,0.0625)= [ -11.37 0 0 0 -7.394 -0.05442 -0.05442 -0.05442] [ 0 -4.9 0 0 0.05442 2.852 -0.06916 -0.06916] [ 0 0 -4.9 0 0.05442 -0.06916 2.852 -0.06916] [ 0 0 0 -4.9 0.05442 -0.06916 -0.06916 2.852] [ -7.394 0.05442 0.05442 0.05442 -17.33 0 0 0] [ -0.05442 2.852 -0.06916 -0.06916 0 -7.91 0 0] [ -0.05442 -0.06916 2.852 -0.06916 0 0 -7.91 0] [ -0.05442 -0.06916 -0.06916 2.852 0 0 0 -7.91] HijI(0.0625,0.0625,0.0625)= [ 0 0 0 0 0.007064 0.5526 0.5526 0.5526] [ 0 0 0 0 -0.5526 -0.002725 0.7022 0.7022] [ 0 0 0 0 -0.5526 0.7022 -0.002725 0.7022] [ 0 0 0 0 -0.5526 0.7022 0.7022 -0.002725] [ -0.007064 0.5526 0.5526 0.5526 0 0 0 0] [ -0.5526 0.002725 -0.7022 -0.7022 0 0 0 0] [ -0.5526 -0.7022 0.002725 -0.7022 0 0 0 0] [ -0.5526 -0.7022 -0.7022 0.002725 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -22.3699: ( 0.5589, -0.0003) ( -0.0012, 0.0236) ( -0.0012, 0.0236) ( -0.0012, 0.0236) ( 0.8277, 0.0000) ( 0.0001, 0.0168) ( 0.0001, 0.0168) ( 0.0001, 0.0168) -10.0559: ( 0.0413, -0.2022) ( -0.2646, -0.1323) ( -0.2646, -0.1323) ( -0.2646, -0.1323) ( -0.0179, 0.1422) ( 0.4741, 0.0000) ( 0.4741, 0.0000) ( 0.4741, 0.0000) -9.7657: ( 0.0000, 0.0000) ( -0.3924, 0.0947) ( 0.0851, 0.0115) ( 0.3074, -0.1062) ( 0.0000, 0.0000) ( 0.6537, 0.0000) ( -0.1295, -0.0504) ( -0.5242, 0.0504) -9.7657: ( 0.0000, 0.0000) ( -0.1364, -0.0500) ( 0.4160, 0.0603) ( -0.2796, -0.0103) ( 0.0000, 0.0000) ( 0.1956, 0.1305) ( -0.6319, -0.2529) ( 0.4363, 0.1225) -6.1358: ( 0.8024, 0.0000) ( -0.0387, 0.0638) ( -0.0387, 0.0638) ( -0.0387, 0.0638) ( -0.5400, -0.0053) ( -0.0333, -0.1217) ( -0.0333, -0.1217) ( -0.0333, -0.1217) -3.0443: ( 0.0000, 0.0000) ( 0.5808, 0.0000) ( -0.3436, 0.3257) ( -0.2372, -0.3257) ( 0.0000, 0.0000) ( 0.3487, 0.0841) ( -0.2535, 0.1458) ( -0.0952, -0.2299) -3.0443: ( 0.0000, 0.0000) ( 0.2511, 0.2867) ( 0.3014, -0.4094) ( -0.5524, 0.1226) ( 0.0000, 0.0000) ( 0.1092, 0.2085) ( 0.2402, -0.2021) ( -0.3494, -0.0064) -2.9484: ( 0.0325, 0.0111) ( 0.4896, 0.0000) ( 0.4896, 0.0000) ( 0.4896, 0.0000) ( -0.0111, 0.0507) ( 0.2686, -0.1421) ( 0.2686, -0.1421) ( 0.2686, -0.1421) Molecular orbitals: E( 0)=-22.3699: +0.56[3sGa0]-0.02[3pyGa0]-0.02[3pzGa0]-0.02[3pxGa0]+0.83[3sAs1]+0.02[3pyAs1]+0.02[3pzAs1]+0.02[3pxAs1] E( 1)=-10.0559: +0.21[3sGa0]-0.30[3pyGa0]-0.30[3pzGa0]-0.30[3pxGa0]-0.14[3sAs1]+0.47[3pyAs1]+0.47[3pzAs1]+0.47[3pxAs1] E( 2)= -9.7657: -0.40[3pyGa0]+0.09[3pzGa0]+0.33[3pxGa0]+0.65[3pyAs1]-0.14[3pzAs1]-0.53[3pxAs1] E( 3)= -9.7657: -0.15[3pyGa0]+0.42[3pzGa0]-0.28[3pxGa0]+0.24[3pyAs1]-0.68[3pzAs1]+0.45[3pxAs1] E( 4)= -6.1358: +0.80[3sGa0]-0.07[3pyGa0]-0.07[3pzGa0]-0.07[3pxGa0]-0.54[3sAs1]-0.13[3pyAs1]-0.13[3pzAs1]-0.13[3pxAs1] E( 5)= -3.0443: +0.58[3pyGa0]-0.47[3pzGa0]-0.40[3pxGa0]+0.36[3pyAs1]-0.29[3pzAs1]-0.25[3pxAs1] E( 6)= -3.0443: +0.38[3pyGa0]+0.51[3pzGa0]-0.57[3pxGa0]+0.24[3pyAs1]+0.31[3pzAs1]-0.35[3pxAs1] E( 7)= -2.9484: +0.03[3sGa0]+0.49[3pyGa0]+0.49[3pzGa0]+0.49[3pxGa0]-0.05[3sAs1]+0.30[3pyAs1]+0.30[3pzAs1]+0.30[3pxAs1] #================================================ # k = (0, 0, 0): - #================================================ HijR(0,0,0)= [ -11.37 0 0 0 -7.502 0 0 0] [ 0 -4.9 0 0 0 2.893 0 0] [ 0 0 -4.9 0 0 0 2.893 0] [ 0 0 0 -4.9 0 0 0 2.893] [ -7.502 0 0 0 -17.33 0 0 0] [ 0 2.893 0 0 0 -7.91 0 0] [ 0 0 2.893 0 0 0 -7.91 0] [ 0 0 0 2.893 0 0 0 -7.91] 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:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -22.4218: ( 0.5616, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.8274, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) -9.6665: ( 0.0000, 0.0000) ( 0.2046, 0.0000) ( 0.2191, 0.0000) ( -0.4236, 0.0000) ( 0.0000, 0.0000) ( -0.3371, 0.0000) ( -0.3609, 0.0000) ( 0.6977, 0.0000) -9.6665: ( 0.0000, 0.0000) ( -0.3711, 0.0000) ( 0.3626, 0.0000) ( 0.0083, 0.0000) ( 0.0000, 0.0000) ( 0.6114, 0.0000) ( -0.5973, 0.0000) ( -0.0137, 0.0000) -9.6665: ( 0.0000, 0.0000) ( -0.2996, 0.0000) ( -0.2995, 0.0000) ( -0.2997, 0.0000) ( 0.0000, 0.0000) ( 0.4935, 0.0000) ( 0.4934, 0.0000) ( 0.4937, 0.0000) -6.2782: ( 0.8274, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( -0.5616, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) -3.1435: ( 0.0000, 0.0000) ( 0.4935, 0.0000) ( 0.4934, 0.0000) ( 0.4937, 0.0000) ( 0.0000, 0.0000) ( 0.2996, 0.0000) ( 0.2995, 0.0000) ( 0.2997, 0.0000) -3.1435: ( 0.0000, 0.0000) ( -0.1679, 0.0000) ( -0.5029, 0.0000) ( 0.6706, 0.0000) ( 0.0000, 0.0000) ( -0.1019, 0.0000) ( -0.3053, 0.0000) ( 0.4071, 0.0000) -3.1435: ( 0.0000, 0.0000) ( 0.6754, 0.0000) ( -0.4862, 0.0000) ( -0.1955, 0.0000) ( 0.0000, 0.0000) ( 0.4100, 0.0000) ( -0.2951, 0.0000) ( -0.1187, 0.0000) Molecular orbitals: E( 0)=-22.4218: +0.56[3sGa0]+0.83[3sAs1] E( 1)= -9.6665: +0.20[3pyGa0]+0.22[3pzGa0]-0.42[3pxGa0]-0.34[3pyAs1]-0.36[3pzAs1]+0.70[3pxAs1] E( 2)= -9.6665: -0.37[3pyGa0]+0.36[3pzGa0]+0.61[3pyAs1]-0.60[3pzAs1]-0.01[3pxAs1] E( 3)= -9.6665: -0.30[3pyGa0]-0.30[3pzGa0]-0.30[3pxGa0]+0.49[3pyAs1]+0.49[3pzAs1]+0.49[3pxAs1] E( 4)= -6.2782: +0.83[3sGa0]-0.56[3sAs1] E( 5)= -3.1435: +0.49[3pyGa0]+0.49[3pzGa0]+0.49[3pxGa0]+0.30[3pyAs1]+0.30[3pzAs1]+0.30[3pxAs1] E( 6)= -3.1435: -0.17[3pyGa0]-0.50[3pzGa0]+0.67[3pxGa0]-0.10[3pyAs1]-0.31[3pzAs1]+0.41[3pxAs1] E( 7)= -3.1435: +0.68[3pyGa0]-0.49[3pzGa0]-0.20[3pxGa0]+0.41[3pyAs1]-0.30[3pzAs1]-0.12[3pxAs1] #================================================ # k = (0, 0.0625, 0.0625): - #================================================ HijR(0,0.0625,0.0625)= [ -11.37 0 0 0 -7.357 0 0 0] [ 0 -4.9 0 0 0 2.838 0 0] [ 0 0 -4.9 0 0 0 2.838 0] [ 0 0 0 -4.9 0 0 0 2.838] [ -7.357 0 0 0 -17.33 0 0 0] [ 0 2.838 0 0 0 -7.91 0 0] [ 0 0 2.838 0 0 0 -7.91 0] [ 0 0 0 2.838 0 0 0 -7.91] HijI(0,0.0625,0.0625)= [ 0 0 0 0 0 0 1.111 0] [ 0 0 0 0 0 0 0 1.411] [ 0 0 0 0 -1.111 0 0 0] [ 0 0 0 0 0 1.411 0 0] [ 0 0 1.111 0 0 0 0 0] [ 0 0 0 -1.411 0 0 0 0] [ -1.111 0 0 0 0 0 0 0] [ 0 -1.411 0 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -22.3525: ( 0.5580, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0472) ( 0.0000, 0.0000) ( 0.8278, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0336) ( 0.0000, 0.0000) -9.9634: ( 0.0000, -0.2449) ( 0.0000, 0.0000) ( -0.4948, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1700) ( 0.0000, 0.0000) ( 0.8163, 0.0000) ( 0.0000, 0.0000) -9.9136: ( 0.0000, 0.0000) ( -0.3384, 0.1682) ( 0.0000, 0.0000) ( 0.3382, -0.1682) ( 0.0000, 0.0000) ( 0.5978, 0.0000) ( 0.0000, 0.0000) ( -0.5976, -0.0001) -9.9136: ( 0.0000, 0.0000) ( -0.3382, -0.1682) ( 0.0000, 0.0000) ( -0.3385, -0.1682) ( 0.0000, 0.0000) ( 0.5975, -0.0002) ( 0.0000, 0.0000) ( 0.5979, 0.0000) -6.0666: ( 0.7927, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1382) ( 0.0000, 0.0000) ( -0.5314, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.2648) ( 0.0000, 0.0000) -3.1275: ( 0.0000, 0.0172) ( 0.0000, 0.0000) ( 0.8567, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0581) ( 0.0000, 0.0000) ( 0.5123, 0.0000) ( 0.0000, 0.0000) -2.8964: ( 0.0000, 0.0000) ( 0.5975, -0.0002) ( 0.0000, 0.0000) ( 0.5979, 0.0000) ( 0.0000, 0.0000) ( 0.3382, -0.1684) ( 0.0000, 0.0000) ( 0.3383, -0.1682) -2.8964: ( 0.0000, 0.0000) ( 0.5977, 0.0000) ( 0.0000, 0.0000) ( -0.5976, -0.0001) ( 0.0000, 0.0000) ( 0.3383, 0.1682) ( 0.0000, 0.0000) ( -0.3383, -0.1683) Molecular orbitals: E( 0)=-22.3525: +0.56[3sGa0]-0.05[3pzGa0]+0.83[3sAs1]+0.03[3pzAs1] E( 1)= -9.9634: +0.24[3sGa0]-0.49[3pzGa0]-0.17[3sAs1]+0.82[3pzAs1] E( 2)= -9.9136: -0.38[3pyGa0]+0.38[3pxGa0]+0.60[3pyAs1]-0.60[3pxAs1] E( 3)= -9.9136: -0.38[3pyGa0]-0.38[3pxGa0]+0.60[3pyAs1]+0.60[3pxAs1] E( 4)= -6.0666: +0.79[3sGa0]+0.14[3pzGa0]-0.53[3sAs1]+0.26[3pzAs1] E( 5)= -3.1275: -0.02[3sGa0]+0.86[3pzGa0]+0.06[3sAs1]+0.51[3pzAs1] E( 6)= -2.8964: +0.60[3pyGa0]+0.60[3pxGa0]+0.38[3pyAs1]+0.38[3pxAs1] E( 7)= -2.8964: +0.60[3pyGa0]-0.60[3pxGa0]+0.38[3pyAs1]-0.38[3pxAs1] #================================================ # k = (0, 0.125, 0.125): - #================================================ HijR(0,0.125,0.125)= [ -11.37 0 0 0 -6.931 0 0 0] [ 0 -4.9 0 0 0 2.673 0 0] [ 0 0 -4.9 0 0 0 2.673 0] [ 0 0 0 -4.9 0 0 0 2.673] [ -6.931 0 0 0 -17.33 0 0 0] [ 0 2.673 0 0 0 -7.91 0 0] [ 0 0 2.673 0 0 0 -7.91 0] [ 0 0 0 2.673 0 0 0 -7.91] HijI(0,0.125,0.125)= [ 0 0 0 0 0 0 2.178 0] [ 0 0 0 0 0 0 0 2.768] [ 0 0 0 0 -2.178 0 0 0] [ 0 0 0 0 0 2.768 0 0] [ 0 0 2.178 0 0 0 0 0] [ 0 0 0 -2.768 0 0 0 0] [ -2.178 0 0 0 0 0 0 0] [ 0 -2.768 0 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -22.1467: ( 0.5467, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0945) ( 0.0000, 0.0000) ( 0.8294, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0659) ( 0.0000, 0.0000) -10.6906: ( 0.0000, -0.4043) ( 0.0000, 0.0000) ( -0.4487, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2748) ( 0.0000, 0.0000) ( 0.7481, 0.0000) ( 0.0000, 0.0000) -10.5371: ( 0.0000, 0.0000) ( -0.2770, 0.2868) ( 0.0000, 0.0000) ( 0.2769, -0.2867) ( 0.0000, 0.0000) ( 0.5840, 0.0000) ( 0.0000, 0.0000) ( -0.5840, -0.0001) -10.5371: ( 0.0000, 0.0000) ( -0.2770, -0.2870) ( 0.0000, 0.0000) ( -0.2767, -0.2868) ( 0.0000, 0.0000) ( 0.5840, 0.0005) ( 0.0000, 0.0000) ( 0.5840, 0.0000) -5.5912: ( 0.7326, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2149) ( 0.0000, 0.0000) ( -0.4724, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4405) ( 0.0000, 0.0000) -3.0815: ( 0.0000, 0.0321) ( 0.0000, 0.0000) ( 0.8623, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1162) ( 0.0000, 0.0000) ( 0.4919, 0.0000) ( 0.0000, 0.0000) -2.2729: ( 0.0000, 0.0000) ( 0.5839, 0.0001) ( 0.0000, 0.0000) ( 0.5841, 0.0000) ( 0.0000, 0.0000) ( 0.2769, -0.2868) ( 0.0000, 0.0000) ( 0.2771, -0.2867) -2.2729: ( 0.0000, 0.0000) ( -0.5838, 0.0002) ( 0.0000, 0.0000) ( 0.5842, 0.0000) ( 0.0000, 0.0000) ( -0.2769, -0.2868) ( 0.0000, 0.0000) ( 0.2771, 0.2867) Molecular orbitals: E( 0)=-22.1467: +0.55[3sGa0]-0.09[3pzGa0]+0.83[3sAs1]+0.07[3pzAs1] E( 1)=-10.6906: +0.40[3sGa0]-0.45[3pzGa0]-0.27[3sAs1]+0.75[3pzAs1] E( 2)=-10.5371: -0.40[3pyGa0]+0.40[3pxGa0]+0.58[3pyAs1]-0.58[3pxAs1] E( 3)=-10.5371: -0.40[3pyGa0]-0.40[3pxGa0]+0.58[3pyAs1]+0.58[3pxAs1] E( 4)= -5.5912: +0.73[3sGa0]+0.21[3pzGa0]-0.47[3sAs1]+0.44[3pzAs1] E( 5)= -3.0815: -0.03[3sGa0]+0.86[3pzGa0]+0.12[3sAs1]+0.49[3pzAs1] E( 6)= -2.2729: +0.58[3pyGa0]+0.58[3pxGa0]+0.40[3pyAs1]+0.40[3pxAs1] E( 7)= -2.2729: -0.58[3pyGa0]+0.58[3pxGa0]-0.40[3pyAs1]+0.40[3pxAs1] #================================================ # k = (0, 0.1875, 0.1875): - #================================================ HijR(0,0.1875,0.1875)= [ -11.37 0 0 0 -6.237 0 0 0] [ 0 -4.9 0 0 0 2.406 0 0] [ 0 0 -4.9 0 0 0 2.406 0] [ 0 0 0 -4.9 0 0 0 2.406] [ -6.237 0 0 0 -17.33 0 0 0] [ 0 2.406 0 0 0 -7.91 0 0] [ 0 0 2.406 0 0 0 -7.91 0] [ 0 0 0 2.406 0 0 0 -7.91] HijI(0,0.1875,0.1875)= [ 0 0 0 0 0 0 3.162 0] [ 0 0 0 0 0 0 0 4.019] [ 0 0 0 0 -3.162 0 0 0] [ 0 0 0 0 0 4.019 0 0] [ 0 0 3.162 0 0 0 0 0] [ 0 0 0 -4.019 0 0 0 0] [ -3.162 0 0 0 0 0 0 0] [ 0 -4.019 0 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -21.8116: ( 0.5263, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1422) ( 0.0000, 0.0000) ( 0.8329, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0951) ( 0.0000, 0.0000) -11.6245: ( 0.0000, -0.5047) ( 0.0000, 0.0000) ( -0.4016, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3291) ( 0.0000, 0.0000) ( 0.6897, 0.0000) ( 0.0000, 0.0000) -11.3248: ( 0.0000, 0.0000) ( 0.2139, -0.3575) ( 0.0000, 0.0000) ( -0.2139, 0.3574) ( 0.0000, 0.0000) ( -0.5713, 0.0001) ( 0.0000, 0.0000) ( 0.5714, 0.0000) -11.3248: ( 0.0000, 0.0000) ( -0.2139, -0.3575) ( 0.0000, 0.0000) ( -0.2139, -0.3574) ( 0.0000, 0.0000) ( 0.5713, 0.0002) ( 0.0000, 0.0000) ( 0.5715, 0.0000) -5.0625: ( 0.6830, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2414) ( 0.0000, 0.0000) ( -0.4095, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.5546) ( 0.0000, 0.0000) -3.0114: ( 0.0000, 0.0425) ( 0.0000, 0.0000) ( 0.8719, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1741) ( 0.0000, 0.0000) ( 0.4557, 0.0000) ( 0.0000, 0.0000) -1.4852: ( 0.0000, 0.0000) ( 0.5715, 0.0000) ( 0.0000, 0.0000) ( 0.5712, -0.0001) ( 0.0000, 0.0000) ( 0.2139, -0.3573) ( 0.0000, 0.0000) ( 0.2139, -0.3576) -1.4852: ( 0.0000, 0.0000) ( 0.5715, 0.0000) ( 0.0000, 0.0000) ( -0.5713, -0.0001) ( 0.0000, 0.0000) ( 0.2139, 0.3573) ( 0.0000, 0.0000) ( -0.2139, -0.3575) Molecular orbitals: E( 0)=-21.8116: +0.53[3sGa0]-0.14[3pzGa0]+0.83[3sAs1]+0.10[3pzAs1] E( 1)=-11.6245: +0.50[3sGa0]-0.40[3pzGa0]-0.33[3sAs1]+0.69[3pzAs1] E( 2)=-11.3248: +0.42[3pyGa0]-0.42[3pxGa0]-0.57[3pyAs1]+0.57[3pxAs1] E( 3)=-11.3248: -0.42[3pyGa0]-0.42[3pxGa0]+0.57[3pyAs1]+0.57[3pxAs1] E( 4)= -5.0625: +0.68[3sGa0]+0.24[3pzGa0]-0.41[3sAs1]+0.55[3pzAs1] E( 5)= -3.0114: -0.04[3sGa0]+0.87[3pzGa0]+0.17[3sAs1]+0.46[3pzAs1] E( 6)= -1.4852: +0.57[3pyGa0]+0.57[3pxGa0]+0.42[3pyAs1]+0.42[3pxAs1] E( 7)= -1.4852: +0.57[3pyGa0]-0.57[3pxGa0]+0.42[3pyAs1]-0.42[3pxAs1] #================================================ # k = (0, 0.25, 0.25): - #================================================ HijR(0,0.25,0.25)= [ -11.37 0 0 0 -5.304 0 0 0] [ 0 -4.9 0 0 0 2.046 0 0] [ 0 0 -4.9 0 0 0 2.046 0] [ 0 0 0 -4.9 0 0 0 2.046] [ -5.304 0 0 0 -17.33 0 0 0] [ 0 2.046 0 0 0 -7.91 0 0] [ 0 0 2.046 0 0 0 -7.91 0] [ 0 0 0 2.046 0 0 0 -7.91] HijI(0,0.25,0.25)= [ 0 0 0 0 0 0 4.025 0] [ 0 0 0 0 0 0 0 5.115] [ 0 0 0 0 -4.025 0 0 0] [ 0 0 0 0 0 5.115 0 0] [ 0 0 4.025 0 0 0 0 0] [ 0 0 0 -5.115 0 0 0 0] [ -4.025 0 0 0 0 0 0 0] [ 0 -5.115 0 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -21.3616: ( 0.4938, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1906) ( 0.0000, 0.0000) ( 0.8401, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1188) ( 0.0000, 0.0000) -12.6392: ( 0.0000, -0.5788) ( 0.0000, 0.0000) ( -0.3534, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3513) ( 0.0000, 0.0000) ( 0.6455, 0.0000) ( 0.0000, 0.0000) -12.1159: ( 0.0000, 0.0000) ( -0.1594, 0.3984) ( 0.0000, 0.0000) ( 0.1594, -0.3984) ( 0.0000, 0.0000) ( 0.5621, 0.0000) ( 0.0000, 0.0000) ( -0.5620, -0.0000) -12.1159: ( 0.0000, 0.0000) ( -0.1596, -0.3982) ( 0.0000, 0.0000) ( -0.1593, -0.3985) ( 0.0000, 0.0000) ( 0.5622, 0.0000) ( 0.0000, 0.0000) ( 0.5618, -0.0002) -4.5829: ( 0.6473, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2342) ( 0.0000, 0.0000) ( -0.3433, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.6390) ( 0.0000, 0.0000) -2.9263: ( 0.0000, 0.0465) ( 0.0000, 0.0000) ( 0.8854, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2303) ( 0.0000, 0.0000) ( 0.4011, 0.0000) ( 0.0000, 0.0000) -0.6941: ( 0.0000, 0.0000) ( 0.5620, 0.0000) ( 0.0000, 0.0000) ( 0.5621, 0.0000) ( 0.0000, 0.0000) ( 0.1593, -0.3984) ( 0.0000, 0.0000) ( 0.1594, -0.3984) -0.6941: ( 0.0000, 0.0000) ( -0.5619, 0.0000) ( 0.0000, 0.0000) ( 0.5621, 0.0000) ( 0.0000, 0.0000) ( -0.1593, -0.3985) ( 0.0000, 0.0000) ( 0.1594, 0.3983) Molecular orbitals: E( 0)=-21.3616: +0.49[3sGa0]-0.19[3pzGa0]+0.84[3sAs1]+0.12[3pzAs1] E( 1)=-12.6392: +0.58[3sGa0]-0.35[3pzGa0]-0.35[3sAs1]+0.65[3pzAs1] E( 2)=-12.1159: -0.43[3pyGa0]+0.43[3pxGa0]+0.56[3pyAs1]-0.56[3pxAs1] E( 3)=-12.1159: -0.43[3pyGa0]-0.43[3pxGa0]+0.56[3pyAs1]+0.56[3pxAs1] E( 4)= -4.5829: +0.65[3sGa0]+0.23[3pzGa0]-0.34[3sAs1]+0.64[3pzAs1] E( 5)= -2.9263: -0.05[3sGa0]+0.89[3pzGa0]+0.23[3sAs1]+0.40[3pzAs1] E( 6)= -0.6941: +0.56[3pyGa0]+0.56[3pxGa0]+0.43[3pyAs1]+0.43[3pxAs1] E( 7)= -0.6941: -0.56[3pyGa0]+0.56[3pxGa0]-0.43[3pyAs1]+0.43[3pxAs1] #================================================ # k = (0, 0.3125, 0.3125): - #================================================ HijR(0,0.3125,0.3125)= [ -11.37 0 0 0 -4.168 0 0 0] [ 0 -4.9 0 0 0 1.608 0 0] [ 0 0 -4.9 0 0 0 1.608 0] [ 0 0 0 -4.9 0 0 0 1.608] [ -4.168 0 0 0 -17.33 0 0 0] [ 0 1.608 0 0 0 -7.91 0 0] [ 0 0 1.608 0 0 0 -7.91 0] [ 0 0 0 1.608 0 0 0 -7.91] HijI(0,0.3125,0.3125)= [ 0 0 0 0 0 0 4.733 0] [ 0 0 0 0 0 0 0 6.015] [ 0 0 0 0 -4.733 0 0 0] [ 0 0 0 0 0 6.015 0 0] [ 0 0 4.733 0 0 0 0 0] [ 0 0 0 -6.015 0 0 0 0] [ -4.733 0 0 0 0 0 0 0] [ 0 -6.015 0 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.8234: ( 0.4426, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2404) ( 0.0000, 0.0000) ( 0.8537, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1323) ( 0.0000, 0.0000) -13.6539: ( 0.6438, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.2992) ( 0.0000, 0.0000) ( -0.3447, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.6142) ( 0.0000, 0.0000) -12.8100: ( 0.0000, 0.0000) ( 0.1129, -0.4227) ( 0.0000, 0.0000) ( -0.1127, 0.4224) ( 0.0000, 0.0000) ( -0.5555, 0.0003) ( 0.0000, 0.0000) ( 0.5558, 0.0000) -12.8100: ( 0.0000, 0.0000) ( -0.1129, -0.4225) ( 0.0000, 0.0000) ( -0.1129, -0.4225) ( 0.0000, 0.0000) ( 0.5556, 0.0000) ( 0.0000, 0.0000) ( 0.5557, 0.0000) -4.1945: ( 0.0000, 0.6227) ( 0.0000, 0.0000) ( -0.2006, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.2699) ( 0.0000, 0.0000) ( 0.7065, 0.0000) ( 0.0000, 0.0000) -2.8381: ( 0.0000, 0.0429) ( 0.0000, 0.0000) ( 0.9014, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2820) ( 0.0000, 0.0000) ( 0.3258, 0.0000) ( 0.0000, 0.0000) 0.0000: ( 0.0000, 0.0000) ( 0.5555, 0.0001) ( 0.0000, 0.0000) ( 0.5558, 0.0000) ( 0.0000, 0.0000) ( 0.1129, -0.4226) ( 0.0000, 0.0000) ( 0.1130, -0.4224) 0.0000: ( 0.0000, 0.0000) ( 0.5558, 0.0000) ( 0.0000, 0.0000) ( -0.5555, 0.0001) ( 0.0000, 0.0000) ( 0.1131, 0.4224) ( 0.0000, 0.0000) ( -0.1129, -0.4226) Molecular orbitals: E( 0)=-20.8234: +0.44[3sGa0]-0.24[3pzGa0]+0.85[3sAs1]+0.13[3pzAs1] E( 1)=-13.6539: +0.64[3sGa0]+0.30[3pzGa0]-0.34[3sAs1]+0.61[3pzAs1] E( 2)=-12.8100: +0.44[3pyGa0]-0.44[3pxGa0]-0.56[3pyAs1]+0.56[3pxAs1] E( 3)=-12.8100: -0.44[3pyGa0]-0.44[3pxGa0]+0.56[3pyAs1]+0.56[3pxAs1] E( 4)= -4.1945: +0.62[3sGa0]-0.20[3pzGa0]-0.27[3sAs1]+0.71[3pzAs1] E( 5)= -2.8381: -0.04[3sGa0]+0.90[3pzGa0]+0.28[3sAs1]+0.33[3pzAs1] E( 6)= 0.0000: +0.56[3pyGa0]+0.56[3pxGa0]+0.44[3pyAs1]+0.44[3pxAs1] E( 7)= 0.0000: +0.56[3pyGa0]-0.56[3pxGa0]+0.44[3pyAs1]-0.44[3pxAs1] #================================================ # k = (0, 0.375, 0.375): - #================================================ HijR(0,0.375,0.375)= [ -11.37 0 0 0 -2.871 0 0 0] [ 0 -4.9 0 0 0 1.107 0 0] [ 0 0 -4.9 0 0 0 1.107 0] [ 0 0 0 -4.9 0 0 0 1.107] [ -2.871 0 0 0 -17.33 0 0 0] [ 0 1.107 0 0 0 -7.91 0 0] [ 0 0 1.107 0 0 0 -7.91 0] [ 0 0 0 1.107 0 0 0 -7.91] HijI(0,0.375,0.375)= [ 0 0 0 0 0 0 5.259 0] [ 0 0 0 0 0 0 0 6.683] [ 0 0 0 0 -5.259 0 0 0] [ 0 0 0 0 0 6.683 0 0] [ 0 0 5.259 0 0 0 0 0] [ 0 0 0 -6.683 0 0 0 0] [ -5.259 0 0 0 0 0 0 0] [ 0 -6.683 0 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.2504: ( 0.3588, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.2915) ( 0.0000, 0.0000) ( 0.8776, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.1267) ( 0.0000, 0.0000) -14.5851: ( 0.7084, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.2306) ( 0.0000, 0.0000) ( -0.2991, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.5963) ( 0.0000, 0.0000) -13.3443: ( 0.0000, 0.0000) ( 0.0723, -0.4366) ( 0.0000, 0.0000) ( -0.0723, 0.4365) ( 0.0000, 0.0000) ( -0.5515, 0.0000) ( 0.0000, 0.0000) ( 0.5516, 0.0000) -13.3443: ( 0.0000, 0.0000) ( -0.0723, -0.4365) ( 0.0000, 0.0000) ( -0.0723, -0.4366) ( 0.0000, 0.0000) ( 0.5516, 0.0000) ( 0.0000, 0.0000) ( 0.5515, 0.0000) -3.9141: ( 0.0000, 0.6070) ( 0.0000, 0.0000) ( -0.1458, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.1870) ( 0.0000, 0.0000) ( 0.7585, 0.0000) ( 0.0000, 0.0000) -2.7603: ( 0.0000, 0.0324) ( 0.0000, 0.0000) ( 0.9168, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3245) ( 0.0000, 0.0000) ( 0.2303, 0.0000) ( 0.0000, 0.0000) 0.5343: ( 0.0000, 0.0000) ( 0.5516, 0.0000) ( 0.0000, 0.0000) ( 0.5515, -0.0000) ( 0.0000, 0.0000) ( 0.0723, -0.4365) ( 0.0000, 0.0000) ( 0.0723, -0.4366) 0.5343: ( 0.0000, 0.0000) ( -0.5515, -0.0001) ( 0.0000, 0.0000) ( 0.5516, 0.0000) ( 0.0000, 0.0000) ( -0.0723, -0.4366) ( 0.0000, 0.0000) ( 0.0723, 0.4365) Molecular orbitals: E( 0)=-20.2504: +0.36[3sGa0]-0.29[3pzGa0]+0.88[3sAs1]+0.13[3pzAs1] E( 1)=-14.5851: +0.71[3sGa0]+0.23[3pzGa0]-0.30[3sAs1]-0.60[3pzAs1] E( 2)=-13.3443: +0.44[3pyGa0]-0.44[3pxGa0]-0.55[3pyAs1]+0.55[3pxAs1] E( 3)=-13.3443: -0.44[3pyGa0]-0.44[3pxGa0]+0.55[3pyAs1]+0.55[3pxAs1] E( 4)= -3.9141: +0.61[3sGa0]-0.15[3pzGa0]-0.19[3sAs1]+0.76[3pzAs1] E( 5)= -2.7603: -0.03[3sGa0]+0.92[3pzGa0]+0.32[3sAs1]+0.23[3pzAs1] E( 6)= 0.5343: +0.55[3pyGa0]+0.55[3pxGa0]+0.44[3pyAs1]+0.44[3pxAs1] E( 7)= 0.5343: -0.55[3pyGa0]+0.55[3pxGa0]-0.44[3pyAs1]+0.44[3pxAs1] #================================================ # k = (0, 0.4375, 0.4375): - #================================================ HijR(0,0.4375,0.4375)= [ -11.37 0 0 0 -1.463 0 0 0] [ 0 -4.9 0 0 0 0.5645 0 0] [ 0 0 -4.9 0 0 0 0.5645 0] [ 0 0 0 -4.9 0 0 0 0.5645] [ -1.463 0 0 0 -17.33 0 0 0] [ 0 0.5645 0 0 0 -7.91 0 0] [ 0 0 0.5645 0 0 0 -7.91 0] [ 0 0 0 0.5645 0 0 0 -7.91] HijI(0,0.4375,0.4375)= [ 0 0 0 0 0 0 5.583 0] [ 0 0 0 0 0 0 0 7.095] [ 0 0 0 0 -5.583 0 0 0] [ 0 0 0 0 0 7.095 0 0] [ 0 0 5.583 0 0 0 0 0] [ 0 0 0 -7.095 0 0 0 0] [ -5.583 0 0 0 0 0 0 0] [ 0 -7.095 0 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.7552: ( 0.2161, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3393) ( 0.0000, 0.0000) ( 0.9115, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0857) ( 0.0000, 0.0000) -15.3019: ( 0.7714, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.1336) ( 0.0000, 0.0000) ( -0.1889, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.5928) ( 0.0000, 0.0000) -13.6795: ( 0.0000, 0.0000) ( -0.0352, 0.4438) ( 0.0000, 0.0000) ( 0.0353, -0.4440) ( 0.0000, 0.0000) ( 0.5494, 0.0000) ( 0.0000, 0.0000) ( -0.5492, 0.0001) -13.6795: ( 0.0000, 0.0000) ( -0.0353, -0.4441) ( 0.0000, 0.0000) ( -0.0352, -0.4437) ( 0.0000, 0.0000) ( 0.5491, 0.0002) ( 0.0000, 0.0000) ( 0.5495, 0.0000) -3.7463: ( 0.0000, 0.5983) ( 0.0000, 0.0000) ( -0.0764, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.0958) ( 0.0000, 0.0000) ( 0.7919, 0.0000) ( 0.0000, 0.0000) -2.7065: ( 0.0000, 0.0172) ( 0.0000, 0.0000) ( 0.9280, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3526) ( 0.0000, 0.0000) ( 0.1192, 0.0000) ( 0.0000, 0.0000) 0.8695: ( 0.0000, 0.0000) ( 0.5495, 0.0000) ( 0.0000, 0.0000) ( 0.5491, -0.0004) ( 0.0000, 0.0000) ( 0.0350, -0.4437) ( 0.0000, 0.0000) ( 0.0353, -0.4441) 0.8695: ( 0.0000, 0.0000) ( -0.5493, -0.0001) ( 0.0000, 0.0000) ( 0.5493, 0.0000) ( 0.0000, 0.0000) ( -0.0353, -0.4439) ( 0.0000, 0.0000) ( 0.0353, 0.4439) Molecular orbitals: E( 0)=-19.7552: +0.22[3sGa0]-0.34[3pzGa0]+0.91[3sAs1]+0.09[3pzAs1] E( 1)=-15.3019: +0.77[3sGa0]+0.13[3pzGa0]-0.19[3sAs1]-0.59[3pzAs1] E( 2)=-13.6795: -0.45[3pyGa0]+0.45[3pxGa0]+0.55[3pyAs1]-0.55[3pxAs1] E( 3)=-13.6795: -0.45[3pyGa0]-0.45[3pxGa0]+0.55[3pyAs1]+0.55[3pxAs1] E( 4)= -3.7463: +0.60[3sGa0]-0.08[3pzGa0]-0.10[3sAs1]+0.79[3pzAs1] E( 5)= -2.7065: -0.02[3sGa0]+0.93[3pzGa0]+0.35[3sAs1]+0.12[3pzAs1] E( 6)= 0.8695: +0.55[3pyGa0]+0.55[3pxGa0]+0.45[3pyAs1]+0.45[3pxAs1] E( 7)= 0.8695: -0.55[3pyGa0]+0.55[3pxGa0]-0.45[3pyAs1]+0.45[3pxAs1] #================================================ # k = (0, 0.5, 0.5): - #================================================ HijR(0,0.5,0.5)= [ -11.37 0 0 0 0 0 0 0] [ 0 -4.9 0 0 0 0 0 0] [ 0 0 -4.9 0 0 0 0 0] [ 0 0 0 -4.9 0 0 0 0] [ 0 0 0 0 -17.33 0 0 0] [ 0 0 0 0 0 -7.91 0 0] [ 0 0 0 0 0 0 -7.91 0] [ 0 0 0 0 0 0 0 -7.91] HijI(0,0.5,0.5)= [ 0 0 0 0 0 0 5.692 0] [ 0 0 0 0 0 0 0 7.234] [ 0 0 0 0 -5.692 0 0 0] [ 0 0 0 0 0 7.234 0 0] [ 0 0 5.692 0 0 0 0 0] [ 0 0 0 -7.234 0 0 0 0] [ -5.692 0 0 0 0 0 0 0] [ 0 -7.234 0 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.5428: ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3623) ( 0.0000, 0.0000) ( 0.9321, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) -15.5893: ( 0.8034, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.5955) ( 0.0000, 0.0000) -13.7936: ( 0.0000, 0.0000) ( 0.0000, 0.4461) ( 0.0000, 0.0000) ( 0.0000, -0.4462) ( 0.0000, 0.0000) ( 0.5486, 0.0000) ( 0.0000, 0.0000) ( -0.5485, 0.0000) -13.7936: ( 0.0000, 0.0000) ( 0.0000, -0.4462) ( 0.0000, 0.0000) ( 0.0000, -0.4462) ( 0.0000, 0.0000) ( 0.5486, 0.0000) ( 0.0000, 0.0000) ( 0.5485, 0.0000) -3.6907: ( 0.0000, 0.5955) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.8034, 0.0000) ( 0.0000, 0.0000) -2.6872: ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.9321, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.3623) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) 0.9836: ( 0.0000, 0.0000) ( 0.5482, 0.0000) ( 0.0000, 0.0000) ( 0.5489, 0.0000) ( 0.0000, 0.0000) ( 0.0000, -0.4465) ( 0.0000, 0.0000) ( 0.0000, -0.4459) 0.9836: ( 0.0000, 0.0000) ( 0.5487, 0.0000) ( 0.0000, 0.0000) ( -0.5484, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.4461) ( 0.0000, 0.0000) ( 0.0000, -0.4463) Molecular orbitals: E( 0)=-19.5428: +0.36[3pzGa0]+0.93[3sAs1] E( 1)=-15.5893: +0.80[3sGa0]-0.60[3pzAs1] E( 2)=-13.7936: +0.45[3pyGa0]+0.45[3pxGa0]+0.55[3pyAs1]-0.55[3pxAs1] E( 3)=-13.7936: +0.45[3pyGa0]-0.45[3pxGa0]+0.55[3pyAs1]+0.55[3pxAs1] E( 4)= -3.6907: +0.60[3sGa0]+0.80[3pzAs1] E( 5)= -2.6872: +0.93[3pzGa0]-0.36[3sAs1] E( 6)= 0.9836: +0.55[3pyGa0]+0.55[3pxGa0]+0.45[3pyAs1]+0.45[3pxAs1] E( 7)= 0.9836: +0.55[3pyGa0]-0.55[3pxGa0]+0.45[3pyAs1]-0.45[3pxAs1] #================================================ # k = (0.0666666666666667, 0.5, 0.5): - #================================================ HijR(0.0666666666666667,0.5,0.5)= [ -11.37 0 0 0 -0.7756 -0.5885 -0.006501 -0.5885] [ 0 -4.9 0 0 0.5885 0.2991 -0.7479 -0.008262] [ 0 0 -4.9 0 0.006501 -0.7479 0.2991 -0.7479] [ 0 0 0 -4.9 0.5885 -0.008262 -0.7479 0.2991] [ -0.7756 0.5885 0.006501 0.5885 -17.33 0 0 0] [ -0.5885 0.2991 -0.7479 -0.008262 0 -7.91 0 0] [ -0.006501 -0.7479 0.2991 -0.7479 0 0 -7.91 0] [ -0.5885 -0.008262 -0.7479 0.2991 0 0 0 -7.91] HijI(0.0666666666666667,0.5,0.5)= [ 0 0 0 0 0.08151 0.06185 5.599 0.06185] [ 0 0 0 0 -0.06185 -0.03144 0.0786 7.115] [ 0 0 0 0 -5.599 0.0786 -0.03144 0.0786] [ 0 0 0 0 -0.06185 7.115 0.0786 -0.03144] [ -0.08151 0.06185 5.599 0.06185 0 0 0 0] [ -0.06185 0.03144 -0.0786 -7.115 0 0 0 0] [ -5.599 -0.0786 0.03144 -0.0786 0 0 0 0] [ -0.06185 -7.115 -0.0786 0.03144 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.6053: ( 0.1207, -0.0097) ( -0.0366, 0.0058) ( -0.0004, 0.3514) ( -0.0366, 0.0058) ( 0.9256, 0.0000) ( 0.0011, 0.0003) ( 0.0009, 0.0490) ( 0.0011, 0.0003) -15.5095: ( 0.7930, 0.0000) ( 0.0228, -0.0031) ( 0.0102, -0.0705) ( 0.0228, -0.0031) ( -0.1060, -0.0048) ( 0.0652, 0.0210) ( 0.0045, 0.5868) ( 0.0652, 0.0210) -13.8026: ( -0.0044, 0.0276) ( -0.0214, -0.4404) ( 0.0945, 0.0003) ( -0.0214, -0.4404) ( 0.0096, -0.0036) ( 0.5418, 0.0000) ( -0.0248, -0.1171) ( 0.5418, 0.0000) -13.7151: ( 0.0000, 0.0000) ( 0.0191, -0.4452) ( 0.0000, 0.0000) ( -0.0191, 0.4452) ( 0.0000, 0.0000) ( -0.5491, 0.0000) ( 0.0000, 0.0000) ( 0.5491, 0.0000) -3.7140: ( -0.0016, 0.5950) ( 0.0063, -0.0117) ( -0.0513, -0.0659) ( 0.0063, -0.0117) ( 0.0314, -0.0560) ( -0.0024, -0.0822) ( 0.7881, 0.0000) ( -0.0024, -0.0822) -2.6851: ( 0.0378, 0.0167) ( -0.0060, 0.0947) ( 0.9181, 0.0000) ( -0.0060, 0.0947) ( -0.0028, 0.3575) ( -0.0074, -0.0028) ( 0.0750, -0.0620) ( -0.0074, -0.0028) 0.9051: ( 0.0000, 0.0000) ( 0.5491, 0.0000) ( 0.0000, 0.0000) ( -0.5491, 0.0000) ( 0.0000, 0.0000) ( 0.0191, 0.4452) ( 0.0000, 0.0000) ( -0.0191, -0.4452) 0.9966: ( 0.0075, 0.0007) ( 0.5427, 0.0000) ( 0.0086, 0.1120) ( 0.5427, 0.0000) ( 0.0003, 0.0063) ( 0.0175, -0.4412) ( -0.0908, -0.0105) ( 0.0175, -0.4412) Molecular orbitals: E( 0)=-19.6053: +0.12[3sGa0]-0.04[3pyGa0]-0.35[3pzGa0]-0.04[3pxGa0]+0.93[3sAs1]+0.05[3pzAs1] E( 1)=-15.5095: +0.79[3sGa0]+0.02[3pyGa0]+0.07[3pzGa0]+0.02[3pxGa0]-0.11[3sAs1]+0.07[3pyAs1]+0.59[3pzAs1]+0.07[3pxAs1] E( 2)=-13.8026: -0.03[3sGa0]-0.44[3pyGa0]+0.09[3pzGa0]-0.44[3pxGa0]+0.01[3sAs1]+0.54[3pyAs1]-0.12[3pzAs1]+0.54[3pxAs1] E( 3)=-13.7151: +0.45[3pyGa0]-0.45[3pxGa0]-0.55[3pyAs1]+0.55[3pxAs1] E( 4)= -3.7140: -0.59[3sGa0]+0.01[3pyGa0]-0.08[3pzGa0]+0.01[3pxGa0]+0.06[3sAs1]-0.08[3pyAs1]+0.79[3pzAs1]-0.08[3pxAs1] E( 5)= -2.6851: +0.04[3sGa0]-0.09[3pyGa0]+0.92[3pzGa0]-0.09[3pxGa0]-0.36[3sAs1]+0.10[3pzAs1] E( 6)= 0.9051: +0.55[3pyGa0]-0.55[3pxGa0]+0.45[3pyAs1]-0.45[3pxAs1] E( 7)= 0.9966: +0.54[3pyGa0]+0.11[3pzGa0]+0.54[3pxGa0]+0.44[3pyAs1]-0.09[3pzAs1]+0.44[3pxAs1] #================================================ # k = (0.133333333333333, 0.5, 0.5): - #================================================ HijR(0.133333333333333,0.5,0.5)= [ -11.37 0 0 0 -1.492 -1.132 -0.05116 -1.132] [ 0 -4.9 0 0 1.132 0.5756 -1.439 -0.06501] [ 0 0 -4.9 0 0.05116 -1.439 0.5756 -1.439] [ 0 0 0 -4.9 1.132 -0.06501 -1.439 0.5756] [ -1.492 1.132 0.05116 1.132 -17.33 0 0 0] [ -1.132 0.5756 -1.439 -0.06501 0 -7.91 0 0] [ -0.05116 -1.439 0.5756 -1.439 0 0 -7.91 0] [ -1.132 -0.06501 -1.439 0.5756 0 0 0 -7.91] HijI(0.133333333333333,0.5,0.5)= [ 0 0 0 0 0.3172 0.2407 5.327 0.2407] [ 0 0 0 0 -0.2407 -0.1223 0.3059 6.77] [ 0 0 0 0 -5.327 0.3059 -0.1223 0.3059] [ 0 0 0 0 -0.2407 6.77 0.3059 -0.1223] [ -0.3172 0.2407 5.327 0.2407 0 0 0 0] [ -0.2407 0.1223 -0.3059 -6.77 0 0 0 0] [ -5.327 -0.3059 0.1223 -0.3059 0 0 0 0] [ -0.2407 -6.77 -0.3059 0.1223 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.7643: ( 0.2157, -0.0357) ( -0.0667, 0.0210) ( -0.0031, 0.3237) ( -0.0667, 0.0210) ( 0.9115, 0.0000) ( 0.0037, 0.0019) ( 0.0032, 0.0827) ( 0.0037, 0.0019) -15.3510: ( 0.7599, 0.0000) ( 0.0896, -0.0236) ( 0.0435, -0.1055) ( 0.0896, -0.0236) ( -0.1795, -0.0127) ( 0.1433, 0.0877) ( 0.0367, 0.5497) ( 0.1433, 0.0877) -13.7690: ( -0.0285, 0.1164) ( -0.0601, -0.4145) ( 0.1936, 0.0024) ( -0.0601, -0.4145) ( 0.0393, -0.0283) ( 0.5126, 0.0000) ( -0.1113, -0.2390) ( 0.5126, 0.0000) -13.4885: ( 0.0000, 0.0000) ( 0.0411, -0.4418) ( 0.0000, 0.0000) ( -0.0411, 0.4418) ( 0.0000, 0.0000) ( -0.5506, 0.0000) ( 0.0000, 0.0000) ( 0.5506, 0.0000) -3.8532: ( -0.0091, 0.5852) ( 0.0382, -0.0478) ( -0.1330, -0.2021) ( 0.0382, -0.0478) ( 0.1023, -0.1246) ( -0.0043, -0.1496) ( 0.7216, 0.0000) ( -0.0043, -0.1496) -2.6075: ( 0.1156, 0.0607) ( -0.0274, 0.1697) ( 0.8611, 0.0000) ( -0.0274, 0.1697) ( -0.0172, 0.3281) ( -0.0455, -0.0172) ( 0.1877, -0.1858) ( -0.0455, -0.0172) 0.6785: ( 0.0000, 0.0000) ( -0.5506, 0.0000) ( 0.0000, 0.0000) ( 0.5506, 0.0000) ( 0.0000, 0.0000) ( -0.0411, -0.4418) ( 0.0000, 0.0000) ( 0.0411, 0.4418) 1.0251: ( 0.0280, 0.0046) ( 0.5271, 0.0000) ( 0.0346, 0.2087) ( 0.5271, 0.0000) ( 0.0024, 0.0236) ( 0.0283, -0.4283) ( -0.1678, -0.0389) ( 0.0283, -0.4283) Molecular orbitals: E( 0)=-19.7643: +0.22[3sGa0]-0.07[3pyGa0]-0.32[3pzGa0]-0.07[3pxGa0]+0.91[3sAs1]+0.08[3pzAs1] E( 1)=-15.3510: +0.76[3sGa0]+0.09[3pyGa0]+0.11[3pzGa0]+0.09[3pxGa0]-0.18[3sAs1]+0.17[3pyAs1]+0.55[3pzAs1]+0.17[3pxAs1] E( 2)=-13.7690: -0.12[3sGa0]-0.42[3pyGa0]+0.19[3pzGa0]-0.42[3pxGa0]+0.05[3sAs1]+0.51[3pyAs1]-0.26[3pzAs1]+0.51[3pxAs1] E( 3)=-13.4885: +0.44[3pyGa0]-0.44[3pxGa0]-0.55[3pyAs1]+0.55[3pxAs1] E( 4)= -3.8532: -0.59[3sGa0]+0.06[3pyGa0]-0.24[3pzGa0]+0.06[3pxGa0]+0.16[3sAs1]-0.15[3pyAs1]+0.72[3pzAs1]-0.15[3pxAs1] E( 5)= -2.6075: +0.13[3sGa0]-0.17[3pyGa0]+0.86[3pzGa0]-0.17[3pxGa0]-0.33[3sAs1]-0.05[3pyAs1]+0.26[3pzAs1]-0.05[3pxAs1] E( 6)= 0.6785: -0.55[3pyGa0]+0.55[3pxGa0]-0.44[3pyAs1]+0.44[3pxAs1] E( 7)= 1.0251: +0.03[3sGa0]+0.53[3pyGa0]+0.21[3pzGa0]+0.53[3pxGa0]+0.02[3sAs1]+0.43[3pyAs1]-0.17[3pzAs1]+0.43[3pxAs1] #================================================ # k = (0.2, 0.5, 0.5): - #================================================ HijR(0.2,0.5,0.5)= [ -11.37 0 0 0 -2.097 -1.591 -0.168 -1.591] [ 0 -4.9 0 0 1.591 0.8088 -2.022 -0.2135] [ 0 0 -4.9 0 0.168 -2.022 0.8088 -2.022] [ 0 0 0 -4.9 1.591 -0.2135 -2.022 0.8088] [ -2.097 1.591 0.168 1.591 -17.33 0 0 0] [ -1.591 0.8088 -2.022 -0.2135 0 -7.91 0 0] [ -0.168 -2.022 0.8088 -2.022 0 0 -7.91 0] [ -1.591 -0.2135 -2.022 0.8088 0 0 0 -7.91] HijI(0.2,0.5,0.5)= [ 0 0 0 0 0.6813 0.517 4.897 0.517] [ 0 0 0 0 -0.517 -0.2628 0.6569 6.223] [ 0 0 0 0 -4.897 0.6569 -0.2628 0.6569] [ 0 0 0 0 -0.517 6.223 0.6569 -0.2628] [ -0.6813 0.517 4.897 0.517 0 0 0 0] [ -0.517 0.2628 -0.6569 -6.223 0 0 0 0] [ -4.897 -0.6569 0.2628 -0.6569 0 0 0 0] [ -0.517 -6.223 -0.6569 0.2628 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.9615: ( 0.2774, -0.0719) ( -0.0884, 0.0408) ( -0.0099, 0.2875) ( -0.0884, 0.0408) ( 0.8982, 0.0000) ( 0.0066, 0.0044) ( 0.0059, 0.0967) ( 0.0066, 0.0044) -15.2996: ( 0.6996, 0.0000) ( 0.1693, -0.0596) ( 0.0975, -0.0892) ( 0.1693, -0.0596) ( -0.2036, -0.0143) ( 0.2197, 0.1746) ( 0.1053, 0.4674) ( 0.2197, 0.1746) -13.5454: ( -0.1559, -0.1804) ( 0.3512, 0.1163) ( -0.1745, 0.2274) ( 0.3512, 0.1163) ( 0.0155, 0.1061) ( -0.2767, 0.3552) ( 0.4127, 0.0000) ( -0.2767, 0.3552) -13.1408: ( 0.0000, 0.0000) ( -0.0686, 0.4352) ( 0.0000, 0.0000) ( 0.0686, -0.4352) ( 0.0000, 0.0000) ( 0.5530, 0.0000) ( 0.0000, 0.0000) ( -0.5530, 0.0000) -4.1820: ( -0.0175, 0.5769) ( 0.0756, -0.0966) ( -0.1984, -0.2821) ( 0.0756, -0.0966) ( 0.1611, -0.1860) ( 0.0029, -0.1920) ( 0.6193, 0.0000) ( 0.0029, -0.1920) -2.3769: ( 0.1535, 0.1074) ( -0.0661, 0.2135) ( 0.7835, 0.0000) ( -0.0661, 0.2135) ( -0.0367, 0.2754) ( -0.0976, -0.0441) ( 0.3039, -0.2422) ( -0.0976, -0.0441) 0.3308: ( 0.0000, 0.0000) ( 0.5530, 0.0000) ( 0.0000, 0.0000) ( -0.5530, 0.0000) ( 0.0000, 0.0000) ( 0.0686, 0.4352) ( 0.0000, 0.0000) ( -0.0686, -0.4352) 1.0454: ( 0.0573, 0.0127) ( 0.5064, 0.0000) ( 0.0789, 0.2802) ( 0.5064, 0.0000) ( 0.0077, 0.0485) ( 0.0270, -0.4116) ( -0.2239, -0.0782) ( 0.0270, -0.4116) Molecular orbitals: E( 0)=-19.9615: +0.29[3sGa0]-0.10[3pyGa0]-0.29[3pzGa0]-0.10[3pxGa0]+0.90[3sAs1]+0.10[3pzAs1] E( 1)=-15.2996: +0.70[3sGa0]+0.18[3pyGa0]+0.13[3pzGa0]+0.18[3pxGa0]-0.20[3sAs1]+0.28[3pyAs1]+0.48[3pzAs1]+0.28[3pxAs1] E( 2)=-13.5454: -0.24[3sGa0]+0.37[3pyGa0]-0.29[3pzGa0]+0.37[3pxGa0]+0.11[3sAs1]-0.45[3pyAs1]+0.41[3pzAs1]-0.45[3pxAs1] E( 3)=-13.1408: -0.44[3pyGa0]+0.44[3pxGa0]+0.55[3pyAs1]-0.55[3pxAs1] E( 4)= -4.1820: -0.58[3sGa0]+0.12[3pyGa0]-0.34[3pzGa0]+0.12[3pxGa0]+0.25[3sAs1]+0.19[3pyAs1]+0.62[3pzAs1]+0.19[3pxAs1] E( 5)= -2.3769: +0.19[3sGa0]-0.22[3pyGa0]+0.78[3pzGa0]-0.22[3pxGa0]-0.28[3sAs1]-0.11[3pyAs1]+0.39[3pzAs1]-0.11[3pxAs1] E( 6)= 0.3308: +0.55[3pyGa0]-0.55[3pxGa0]+0.44[3pyAs1]-0.44[3pxAs1] E( 7)= 1.0454: +0.06[3sGa0]+0.51[3pyGa0]+0.29[3pzGa0]+0.51[3pxGa0]+0.05[3sAs1]+0.41[3pyAs1]-0.24[3pzAs1]+0.41[3pxAs1] #================================================ # k = (0.266666666666667, 0.5, 0.5): - #================================================ HijR(0.266666666666667,0.5,0.5)= [ -11.37 0 0 0 -2.546 -1.932 -0.383 -1.932] [ 0 -4.9 0 0 1.932 0.9822 -2.455 -0.4867] [ 0 0 -4.9 0 0.383 -2.455 0.9822 -2.455] [ 0 0 0 -4.9 1.932 -0.4867 -2.455 0.9822] [ -2.546 1.932 0.383 1.932 -17.33 0 0 0] [ -1.932 0.9822 -2.455 -0.4867 0 -7.91 0 0] [ -0.383 -2.455 0.9822 -2.455 0 0 -7.91 0] [ -1.932 -0.4867 -2.455 0.9822 0 0 0 -7.91] HijI(0.266666666666667,0.5,0.5)= [ 0 0 0 0 1.134 0.8603 4.34 0.8603] [ 0 0 0 0 -0.8603 -0.4373 1.093 5.515] [ 0 0 0 0 -4.34 1.093 -0.4373 1.093] [ 0 0 0 0 -0.8603 5.515 1.093 -0.4373] [ -1.134 0.8603 4.34 0.8603 0 0 0 0] [ -0.8603 0.4373 -1.093 -5.515 0 0 0 0] [ -4.34 -1.093 0.4373 -1.093 0 0 0 0] [ -0.8603 -5.515 -1.093 0.4373 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.1479: ( 0.3099, -0.1139) ( -0.1028, 0.0614) ( -0.0217, 0.2482) ( -0.1028, 0.0614) ( 0.8895, 0.0000) ( 0.0091, 0.0065) ( 0.0085, 0.0935) ( 0.0091, 0.0065) -15.4256: ( 0.6439, 0.0000) ( 0.2142, -0.0797) ( 0.1519, -0.0566) ( 0.2142, -0.0797) ( -0.1947, -0.0166) ( 0.2631, 0.2273) ( 0.1728, 0.3806) ( 0.2631, 0.2273) -13.0930: ( -0.1776, -0.2291) ( 0.3106, 0.0664) ( -0.2466, 0.2589) ( 0.3106, 0.0664) ( 0.0143, 0.1428) ( -0.2943, 0.2537) ( 0.5136, 0.0000) ( -0.2943, 0.2537) -12.7179: ( 0.0000, 0.0000) ( 0.1045, -0.4236) ( 0.0000, 0.0000) ( -0.1045, 0.4236) ( 0.0000, 0.0000) ( -0.5564, 0.0000) ( 0.0000, 0.0000) ( 0.5564, 0.0000) -4.6528: ( 0.5886, 0.0000) ( -0.1484, -0.0888) ( -0.2864, 0.2293) ( -0.1484, -0.0888) ( -0.2386, -0.1910) ( -0.2173, -0.0144) ( -0.0223, -0.5200) ( -0.2173, -0.0144) -2.0363: ( 0.1388, 0.1330) ( -0.1197, 0.2319) ( 0.7253, 0.0000) ( -0.1197, 0.2319) ( -0.0514, 0.2185) ( -0.1390, -0.0761) ( 0.3969, -0.2066) ( -0.1390, -0.0761) -0.0921: ( 0.0000, 0.0000) ( 0.5564, 0.0000) ( 0.0000, 0.0000) ( -0.5564, 0.0000) ( 0.0000, 0.0000) ( 0.1045, 0.4236) ( 0.0000, 0.0000) ( -0.1045, -0.4236) 1.0355: ( 0.0917, 0.0232) ( 0.4843, 0.0000) ( 0.1436, 0.3202) ( 0.4843, 0.0000) ( 0.0180, 0.0771) ( 0.0090, -0.3942) ( -0.2584, -0.1217) ( 0.0090, -0.3942) Molecular orbitals: E( 0)=-20.1479: +0.33[3sGa0]-0.12[3pyGa0]-0.25[3pzGa0]-0.12[3pxGa0]+0.89[3sAs1]+0.01[3pyAs1]+0.09[3pzAs1]+0.01[3pxAs1] E( 1)=-15.4256: +0.64[3sGa0]+0.23[3pyGa0]+0.16[3pzGa0]+0.23[3pxGa0]-0.20[3sAs1]+0.35[3pyAs1]+0.42[3pzAs1]+0.35[3pxAs1] E( 2)=-13.0930: -0.29[3sGa0]+0.32[3pyGa0]-0.36[3pzGa0]+0.32[3pxGa0]+0.14[3sAs1]-0.39[3pyAs1]+0.51[3pzAs1]-0.39[3pxAs1] E( 3)=-12.7179: +0.44[3pyGa0]-0.44[3pxGa0]-0.56[3pyAs1]+0.56[3pxAs1] E( 4)= -4.6528: +0.59[3sGa0]-0.17[3pyGa0]-0.37[3pzGa0]-0.17[3pxGa0]-0.31[3sAs1]-0.22[3pyAs1]-0.52[3pzAs1]-0.22[3pxAs1] E( 5)= -2.0363: +0.19[3sGa0]-0.26[3pyGa0]+0.73[3pzGa0]-0.26[3pxGa0]-0.22[3sAs1]-0.16[3pyAs1]+0.45[3pzAs1]-0.16[3pxAs1] E( 6)= -0.0921: +0.56[3pyGa0]-0.56[3pxGa0]+0.44[3pyAs1]-0.44[3pxAs1] E( 7)= 1.0355: +0.09[3sGa0]+0.48[3pyGa0]+0.35[3pzGa0]+0.48[3pxGa0]+0.08[3sAs1]+0.39[3pyAs1]-0.29[3pzAs1]+0.39[3pxAs1] #================================================ # k = (0.333333333333333, 0.5, 0.5): - #================================================ HijR(0.333333333333333,0.5,0.5)= [ -11.37 0 0 0 -2.813 -2.135 -0.7115 -2.135] [ 0 -4.9 0 0 2.135 1.085 -2.713 -0.9042] [ 0 0 -4.9 0 0.7115 -2.713 1.085 -2.713] [ 0 0 0 -4.9 2.135 -0.9042 -2.713 1.085] [ -2.813 2.135 0.7115 2.135 -17.33 0 0 0] [ -2.135 1.085 -2.713 -0.9042 0 -7.91 0 0] [ -0.7115 -2.713 1.085 -2.713 0 0 -7.91 0] [ -2.135 -0.9042 -2.713 1.085 0 0 0 -7.91] HijI(0.333333333333333,0.5,0.5)= [ 0 0 0 0 1.624 1.232 3.697 1.232] [ 0 0 0 0 -1.232 -0.6265 1.566 4.698] [ 0 0 0 0 -3.697 1.566 -0.6265 1.566] [ 0 0 0 0 -1.232 4.698 1.566 -0.6265] [ -1.624 1.232 3.697 1.232 0 0 0 0] [ -1.232 0.6265 -1.566 -4.698 0 0 0 0] [ -3.697 -1.566 0.6265 -1.566 0 0 0 0] [ -1.232 -4.698 -1.566 0.6265 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.2955: ( 0.3191, -0.1591) ( -0.1113, 0.0803) ( -0.0394, 0.2079) ( -0.1113, 0.0803) ( 0.8855, 0.0000) ( 0.0111, 0.0071) ( 0.0107, 0.0769) ( 0.0111, 0.0071) -15.6314: ( 0.6151, 0.0000) ( 0.2310, -0.0740) ( 0.1945, -0.0340) ( 0.2310, -0.0740) ( -0.1754, -0.0298) ( 0.2788, 0.2492) ( 0.2189, 0.3252) ( 0.2788, 0.2492) -12.5403: ( -0.1659, -0.2075) ( 0.2813, 0.0019) ( -0.2940, 0.2898) ( 0.2813, 0.0019) ( 0.0096, 0.1408) ( -0.3041, 0.1778) ( 0.5767, 0.0000) ( -0.3041, 0.1778) -12.2852: ( 0.0000, 0.0000) ( 0.1509, -0.4040) ( 0.0000, 0.0000) ( -0.1509, 0.4040) ( 0.0000, 0.0000) ( -0.5603, 0.0000) ( 0.0000, 0.0000) ( 0.5603, 0.0000) -5.1738: ( 0.6160, 0.0000) ( -0.1916, -0.0845) ( -0.2734, 0.2075) ( -0.1916, -0.0845) ( -0.2718, -0.2218) ( -0.2292, -0.0471) ( -0.0329, -0.4258) ( -0.2292, -0.0471) -1.6657: ( 0.0960, 0.1330) ( -0.1865, 0.2228) ( 0.6881, 0.0000) ( -0.1865, 0.2228) ( -0.0581, 0.1599) ( -0.1656, -0.1089) ( 0.4612, -0.1029) ( -0.1656, -0.1089) -0.5248: ( 0.0000, 0.0000) ( 0.5603, 0.0000) ( 0.0000, 0.0000) ( -0.5603, 0.0000) ( 0.0000, 0.0000) ( 0.1509, 0.4040) ( 0.0000, 0.0000) ( -0.1509, -0.4040) 0.9868: ( 0.1287, 0.0316) ( 0.4636, 0.0000) ( 0.2311, 0.3182) ( 0.4636, 0.0000) ( 0.0358, 0.1051) ( -0.0315, -0.3753) ( -0.2741, -0.1641) ( -0.0315, -0.3753) Molecular orbitals: E( 0)=-20.2955: +0.36[3sGa0]-0.14[3pyGa0]-0.21[3pzGa0]-0.14[3pxGa0]+0.89[3sAs1]+0.01[3pyAs1]+0.08[3pzAs1]+0.01[3pxAs1] E( 1)=-15.6314: +0.62[3sGa0]+0.24[3pyGa0]+0.20[3pzGa0]+0.24[3pxGa0]-0.18[3sAs1]+0.37[3pyAs1]+0.39[3pzAs1]+0.37[3pxAs1] E( 2)=-12.5403: -0.27[3sGa0]+0.28[3pyGa0]-0.41[3pzGa0]+0.28[3pxGa0]+0.14[3sAs1]-0.35[3pyAs1]+0.58[3pzAs1]-0.35[3pxAs1] E( 3)=-12.2852: +0.43[3pyGa0]-0.43[3pxGa0]-0.56[3pyAs1]+0.56[3pxAs1] E( 4)= -5.1738: +0.62[3sGa0]-0.21[3pyGa0]-0.34[3pzGa0]-0.21[3pxGa0]-0.35[3sAs1]-0.23[3pyAs1]-0.43[3pzAs1]-0.23[3pxAs1] E( 5)= -1.6657: +0.16[3sGa0]-0.29[3pyGa0]+0.69[3pzGa0]-0.29[3pxGa0]-0.17[3sAs1]-0.20[3pyAs1]+0.47[3pzAs1]-0.20[3pxAs1] E( 6)= -0.5248: +0.56[3pyGa0]-0.56[3pxGa0]+0.43[3pyAs1]-0.43[3pxAs1] E( 7)= 0.9868: +0.13[3sGa0]+0.46[3pyGa0]+0.39[3pzGa0]+0.46[3pxGa0]+0.11[3sAs1]-0.38[3pyAs1]-0.32[3pzAs1]-0.38[3pxAs1] #================================================ # k = (0.4, 0.5, 0.5): - #================================================ HijR(0.4,0.5,0.5)= [ -11.37 0 0 0 -2.886 -2.19 -1.156 -2.19] [ 0 -4.9 0 0 2.19 1.113 -2.783 -1.469] [ 0 0 -4.9 0 1.156 -2.783 1.113 -2.783] [ 0 0 0 -4.9 2.19 -1.469 -2.783 1.113] [ -2.886 2.19 1.156 2.19 -17.33 0 0 0] [ -2.19 1.113 -2.783 -1.469 0 -7.91 0 0] [ -1.156 -2.783 1.113 -2.783 0 0 -7.91 0] [ -2.19 -1.469 -2.783 1.113 0 0 0 -7.91] HijI(0.4,0.5,0.5)= [ 0 0 0 0 2.097 1.591 3.014 1.591] [ 0 0 0 0 -1.591 -0.8088 2.022 3.83] [ 0 0 0 0 -3.014 2.022 -0.8088 2.022] [ 0 0 0 0 -1.591 3.83 2.022 -0.8088] [ -2.097 1.591 3.014 1.591 0 0 0 0] [ -1.591 0.8088 -2.022 -3.83 0 0 0 0] [ -3.014 -2.022 0.8088 -2.022 0 0 0 0] [ -1.591 -3.83 -2.022 0.8088 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.3939: ( 0.3093, -0.2049) ( -0.1148, 0.0960) ( -0.0636, 0.1678) ( -0.1148, 0.0960) ( 0.8845, 0.0000) ( 0.0125, 0.0055) ( 0.0124, 0.0504) ( 0.0125, 0.0055) -15.8183: ( 0.6039, 0.0000) ( 0.2372, -0.0508) ( 0.2233, -0.0188) ( 0.2372, -0.0508) ( -0.1505, -0.0545) ( 0.2807, 0.2603) ( 0.2478, 0.2955) ( 0.2807, 0.2603) -12.0373: ( -0.1232, -0.1419) ( 0.2491, -0.0680) ( -0.3256, 0.3207) ( 0.2491, -0.0680) ( 0.0043, 0.1042) ( -0.3160, 0.1105) ( 0.6224, 0.0000) ( -0.3160, 0.1105) -11.9234: ( 0.0000, 0.0000) ( -0.2074, 0.3726) ( 0.0000, 0.0000) ( 0.2074, -0.3726) ( 0.0000, 0.0000) ( 0.5641, 0.0000) ( 0.0000, 0.0000) ( -0.5641, 0.0000) -5.6400: ( 0.6493, 0.0000) ( -0.2262, -0.0617) ( -0.2589, 0.1472) ( -0.2262, -0.0617) ( -0.2918, -0.2533) ( -0.2245, -0.0942) ( -0.0653, -0.3280) ( -0.2245, -0.0942) -1.3431: ( 0.0443, 0.1032) ( -0.2609, 0.1726) ( 0.6659, 0.0000) ( -0.2609, 0.1726) ( -0.0521, 0.0965) ( -0.1784, -0.1395) ( 0.4798, 0.0578) ( -0.1784, -0.1395) -0.8866: ( 0.0000, 0.0000) ( -0.5641, 0.0000) ( 0.0000, 0.0000) ( 0.5641, 0.0000) ( 0.0000, 0.0000) ( -0.2074, -0.3726) ( 0.0000, 0.0000) ( 0.2074, 0.3726) 0.9125: ( 0.1503, -0.0745) ( 0.3567, -0.2684) ( 0.4202, 0.0000) ( 0.3567, -0.2684) ( 0.1267, 0.0617) ( -0.2896, -0.2162) ( -0.3402, 0.0028) ( -0.2896, -0.2162) Molecular orbitals: E( 0)=-20.3939: +0.37[3sGa0]-0.15[3pyGa0]-0.18[3pzGa0]-0.15[3pxGa0]+0.88[3sAs1]+0.01[3pyAs1]+0.05[3pzAs1]+0.01[3pxAs1] E( 1)=-15.8183: +0.60[3sGa0]+0.24[3pyGa0]+0.22[3pzGa0]+0.24[3pxGa0]-0.16[3sAs1]+0.38[3pyAs1]+0.39[3pzAs1]+0.38[3pxAs1] E( 2)=-12.0373: -0.19[3sGa0]+0.26[3pyGa0]-0.46[3pzGa0]+0.26[3pxGa0]+0.10[3sAs1]-0.33[3pyAs1]+0.62[3pzAs1]-0.33[3pxAs1] E( 3)=-11.9234: -0.43[3pyGa0]+0.43[3pxGa0]+0.56[3pyAs1]-0.56[3pxAs1] E( 4)= -5.6400: +0.65[3sGa0]-0.23[3pyGa0]-0.30[3pzGa0]-0.23[3pxGa0]-0.39[3sAs1]-0.24[3pyAs1]-0.33[3pzAs1]-0.24[3pxAs1] E( 5)= -1.3431: +0.11[3sGa0]-0.31[3pyGa0]+0.67[3pzGa0]-0.31[3pxGa0]-0.11[3sAs1]-0.23[3pyAs1]+0.48[3pzAs1]-0.23[3pxAs1] E( 6)= -0.8866: -0.56[3pyGa0]+0.56[3pxGa0]-0.43[3pyAs1]+0.43[3pxAs1] E( 7)= 0.9125: +0.17[3sGa0]+0.45[3pyGa0]+0.42[3pzGa0]+0.45[3pxGa0]+0.14[3sAs1]-0.36[3pyAs1]-0.34[3pzAs1]-0.36[3pxAs1] #================================================ # k = (0.466666666666667, 0.5, 0.5): - #================================================ HijR(0.466666666666667,0.5,0.5)= [ -11.37 0 0 0 -2.772 -2.103 -1.705 -2.103] [ 0 -4.9 0 0 2.103 1.069 -2.673 -2.167] [ 0 0 -4.9 0 1.705 -2.673 1.069 -2.673] [ 0 0 0 -4.9 2.103 -2.167 -2.673 1.069] [ -2.772 2.103 1.705 2.103 -17.33 0 0 0] [ -2.103 1.069 -2.673 -2.167 0 -7.91 0 0] [ -1.705 -2.673 1.069 -2.673 0 0 -7.91 0] [ -2.103 -2.167 -2.673 1.069 0 0 0 -7.91] HijI(0.466666666666667,0.5,0.5)= [ 0 0 0 0 2.496 1.894 2.336 1.894] [ 0 0 0 0 -1.894 -0.9628 2.407 2.969] [ 0 0 0 0 -2.336 2.407 -0.9628 2.407] [ 0 0 0 0 -1.894 2.969 2.407 -0.9628] [ -2.496 1.894 2.336 1.894 0 0 0 0] [ -1.894 0.9628 -2.407 -2.969 0 0 0 0] [ -2.336 -2.407 0.9628 -2.407 0 0 0 0] [ -1.894 -2.969 -2.407 0.9628 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.4421: ( 0.2844, -0.2481) ( -0.1135, 0.1072) ( -0.0938, 0.1292) ( -0.1135, 0.1072) ( 0.8846, 0.0000) ( 0.0133, 0.0021) ( 0.0133, 0.0176) ( 0.0133, 0.0021) -15.9261: ( 0.6005, 0.0000) ( 0.2395, -0.0180) ( 0.2380, -0.0061) ( 0.2395, -0.0180) ( -0.1201, -0.0865) ( 0.2761, 0.2688) ( 0.2658, 0.2791) ( 0.2761, 0.2688) -11.7294: ( -0.0474, -0.0497) ( 0.2025, -0.1393) ( -0.3433, 0.3418) ( 0.2025, -0.1393) ( 0.0006, 0.0390) ( -0.3257, 0.0383) ( 0.6505, 0.0000) ( -0.3257, 0.0383) -11.7150: ( 0.0000, 0.0000) ( -0.2690, 0.3268) ( 0.0000, 0.0000) ( 0.2690, -0.3268) ( 0.0000, 0.0000) ( 0.5664, 0.0000) ( 0.0000, 0.0000) ( -0.5664, 0.0000) -5.9260: ( 0.6738, 0.0000) ( -0.2469, -0.0229) ( -0.2508, 0.0540) ( -0.2469, -0.0229) ( -0.2958, -0.2813) ( -0.1976, -0.1494) ( -0.1308, -0.2252) ( -0.1976, -0.1494) -1.1488: ( 0.0058, 0.0402) ( -0.3184, 0.0678) ( 0.6557, 0.0000) ( -0.3184, 0.0678) ( -0.0243, 0.0300) ( -0.1779, -0.1641) ( 0.4162, 0.2542) ( -0.1779, -0.1641) -1.0950: ( 0.0000, 0.0000) ( -0.5664, 0.0000) ( 0.0000, 0.0000) ( 0.5664, 0.0000) ( 0.0000, 0.0000) ( -0.2690, -0.3268) ( 0.0000, 0.0000) ( 0.2690, 0.3268) 0.8523: ( 0.1888, -0.0311) ( 0.4240, -0.1015) ( 0.4330, 0.0000) ( 0.4240, -0.1015) ( 0.1268, 0.0993) ( -0.2605, -0.2366) ( -0.3067, -0.1677) ( -0.2605, -0.2366) Molecular orbitals: E( 0)=-20.4421: +0.38[3sGa0]-0.16[3pyGa0]-0.16[3pzGa0]-0.16[3pxGa0]+0.88[3sAs1]+0.01[3pyAs1]+0.02[3pzAs1]+0.01[3pxAs1] E( 1)=-15.9261: +0.60[3sGa0]+0.24[3pyGa0]+0.24[3pzGa0]+0.24[3pxGa0]-0.15[3sAs1]+0.39[3pyAs1]+0.39[3pzAs1]+0.39[3pxAs1] E( 2)=-11.7294: -0.07[3sGa0]+0.25[3pyGa0]-0.48[3pzGa0]+0.25[3pxGa0]+0.04[3sAs1]-0.33[3pyAs1]+0.65[3pzAs1]-0.33[3pxAs1] E( 3)=-11.7150: -0.42[3pyGa0]+0.42[3pxGa0]+0.57[3pyAs1]-0.57[3pxAs1] E( 4)= -5.9260: +0.67[3sGa0]-0.25[3pyGa0]-0.26[3pzGa0]-0.25[3pxGa0]-0.41[3sAs1]-0.25[3pyAs1]-0.26[3pzAs1]-0.25[3pxAs1] E( 5)= -1.1488: +0.04[3sGa0]-0.33[3pyGa0]+0.66[3pzGa0]-0.33[3pxGa0]-0.04[3sAs1]-0.24[3pyAs1]+0.49[3pzAs1]-0.24[3pxAs1] E( 6)= -1.0950: -0.57[3pyGa0]+0.57[3pxGa0]-0.42[3pyAs1]+0.42[3pxAs1] E( 7)= 0.8523: +0.19[3sGa0]+0.44[3pyGa0]+0.43[3pzGa0]+0.44[3pxGa0]+0.16[3sAs1]-0.35[3pyAs1]-0.35[3pzAs1]-0.35[3pxAs1] #================================================ # k = (0.533333333333333, 0.5, 0.5): - #================================================ HijR(0.533333333333333,0.5,0.5)= [ -11.37 0 0 0 -2.496 -1.894 -2.336 -1.894] [ 0 -4.9 0 0 1.894 0.9628 -2.407 -2.969] [ 0 0 -4.9 0 2.336 -2.407 0.9628 -2.407] [ 0 0 0 -4.9 1.894 -2.969 -2.407 0.9628] [ -2.496 1.894 2.336 1.894 -17.33 0 0 0] [ -1.894 0.9628 -2.407 -2.969 0 -7.91 0 0] [ -2.336 -2.407 0.9628 -2.407 0 0 -7.91 0] [ -1.894 -2.969 -2.407 0.9628 0 0 0 -7.91] HijI(0.533333333333333,0.5,0.5)= [ 0 0 0 0 2.772 2.103 1.705 2.103] [ 0 0 0 0 -2.103 -1.069 2.673 2.167] [ 0 0 0 0 -1.705 2.673 -1.069 2.673] [ 0 0 0 0 -2.103 2.167 2.673 -1.069] [ -2.772 2.103 1.705 2.103 0 0 0 0] [ -2.103 1.069 -2.673 -2.167 0 0 0 0] [ -1.705 -2.673 1.069 -2.673 0 0 0 0] [ -2.103 -2.167 -2.673 1.069 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.4421: ( 0.2481, -0.2844) ( -0.1072, 0.1135) ( -0.1292, 0.0938) ( -0.1072, 0.1135) ( 0.8846, 0.0000) ( 0.0133, -0.0021) ( 0.0133, -0.0176) ( 0.0133, -0.0021) -15.9261: ( 0.6005, 0.0000) ( 0.2395, 0.0180) ( 0.2380, 0.0061) ( 0.2395, 0.0180) ( -0.0865, -0.1201) ( 0.2688, 0.2761) ( 0.2791, 0.2658) ( 0.2688, 0.2761) -11.7294: ( 0.0497, 0.0474) ( 0.1393, -0.2025) ( -0.3418, 0.3433) ( 0.1393, -0.2025) ( 0.0006, -0.0390) ( -0.3257, -0.0383) ( 0.6505, 0.0000) ( -0.3257, -0.0383) -11.7150: ( 0.0000, 0.0000) ( -0.3268, 0.2690) ( 0.0000, 0.0000) ( 0.3268, -0.2690) ( 0.0000, 0.0000) ( 0.5664, 0.0000) ( 0.0000, 0.0000) ( -0.5664, 0.0000) -5.9260: ( 0.6738, 0.0000) ( -0.2469, 0.0229) ( -0.2508, -0.0540) ( -0.2469, 0.0229) ( -0.2813, -0.2958) ( -0.1494, -0.1976) ( -0.2252, -0.1308) ( -0.1494, -0.1976) -1.1488: ( 0.0058, -0.0402) ( -0.3184, -0.0678) ( 0.6557, 0.0000) ( -0.3184, -0.0678) ( 0.0300, -0.0243) ( -0.1641, -0.1779) ( 0.2542, 0.4162) ( -0.1641, -0.1779) -1.0950: ( 0.0000, 0.0000) ( -0.5664, 0.0000) ( 0.0000, 0.0000) ( 0.5664, 0.0000) ( 0.0000, 0.0000) ( -0.3268, -0.2690) ( 0.0000, 0.0000) ( 0.3268, 0.2690) 0.8523: ( 0.1888, 0.0311) ( 0.4240, 0.1015) ( 0.4330, 0.0000) ( 0.4240, 0.1015) ( 0.0993, 0.1268) ( -0.2366, -0.2605) ( -0.1677, -0.3067) ( -0.2366, -0.2605) Molecular orbitals: E( 0)=-20.4421: +0.38[3sGa0]-0.16[3pyGa0]-0.16[3pzGa0]-0.16[3pxGa0]+0.88[3sAs1]+0.01[3pyAs1]+0.02[3pzAs1]+0.01[3pxAs1] E( 1)=-15.9261: +0.60[3sGa0]+0.24[3pyGa0]+0.24[3pzGa0]+0.24[3pxGa0]-0.15[3sAs1]+0.39[3pyAs1]+0.39[3pzAs1]+0.39[3pxAs1] E( 2)=-11.7294: +0.07[3sGa0]+0.25[3pyGa0]-0.48[3pzGa0]+0.25[3pxGa0]+0.04[3sAs1]-0.33[3pyAs1]+0.65[3pzAs1]-0.33[3pxAs1] E( 3)=-11.7150: -0.42[3pyGa0]+0.42[3pxGa0]+0.57[3pyAs1]-0.57[3pxAs1] E( 4)= -5.9260: +0.67[3sGa0]-0.25[3pyGa0]-0.26[3pzGa0]-0.25[3pxGa0]-0.41[3sAs1]-0.25[3pyAs1]-0.26[3pzAs1]-0.25[3pxAs1] E( 5)= -1.1488: +0.04[3sGa0]-0.33[3pyGa0]+0.66[3pzGa0]-0.33[3pxGa0]+0.04[3sAs1]-0.24[3pyAs1]+0.49[3pzAs1]-0.24[3pxAs1] E( 6)= -1.0950: -0.57[3pyGa0]+0.57[3pxGa0]-0.42[3pyAs1]+0.42[3pxAs1] E( 7)= 0.8523: +0.19[3sGa0]+0.44[3pyGa0]+0.43[3pzGa0]+0.44[3pxGa0]+0.16[3sAs1]-0.35[3pyAs1]-0.35[3pzAs1]-0.35[3pxAs1] #================================================ # k = (0.6, 0.5, 0.5): - #================================================ HijR(0.6,0.5,0.5)= [ -11.37 0 0 0 -2.097 -1.591 -3.014 -1.591] [ 0 -4.9 0 0 1.591 0.8088 -2.022 -3.83] [ 0 0 -4.9 0 3.014 -2.022 0.8088 -2.022] [ 0 0 0 -4.9 1.591 -3.83 -2.022 0.8088] [ -2.097 1.591 3.014 1.591 -17.33 0 0 0] [ -1.591 0.8088 -2.022 -3.83 0 -7.91 0 0] [ -3.014 -2.022 0.8088 -2.022 0 0 -7.91 0] [ -1.591 -3.83 -2.022 0.8088 0 0 0 -7.91] HijI(0.6,0.5,0.5)= [ 0 0 0 0 2.886 2.19 1.156 2.19] [ 0 0 0 0 -2.19 -1.113 2.783 1.469] [ 0 0 0 0 -1.156 2.783 -1.113 2.783] [ 0 0 0 0 -2.19 1.469 2.783 -1.113] [ -2.886 2.19 1.156 2.19 0 0 0 0] [ -2.19 1.113 -2.783 -1.469 0 0 0 0] [ -1.156 -2.783 1.113 -2.783 0 0 0 0] [ -2.19 -1.469 -2.783 1.113 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.3939: ( 0.2049, -0.3093) ( -0.0960, 0.1148) ( -0.1678, 0.0636) ( -0.0960, 0.1148) ( 0.8845, 0.0000) ( 0.0125, -0.0055) ( 0.0124, -0.0504) ( 0.0125, -0.0055) -15.8183: ( 0.6039, 0.0000) ( 0.2372, 0.0508) ( 0.2233, 0.0188) ( 0.2372, 0.0508) ( -0.0545, -0.1505) ( 0.2603, 0.2807) ( 0.2955, 0.2478) ( 0.2603, 0.2807) -12.0373: ( 0.1419, 0.1232) ( 0.0680, -0.2491) ( -0.3207, 0.3256) ( 0.0680, -0.2491) ( 0.0043, -0.1042) ( -0.3160, -0.1105) ( 0.6224, 0.0000) ( -0.3160, -0.1105) -11.9234: ( 0.0000, 0.0000) ( 0.3726, -0.2074) ( 0.0000, 0.0000) ( -0.3726, 0.2074) ( 0.0000, 0.0000) ( -0.5641, 0.0000) ( 0.0000, 0.0000) ( 0.5641, 0.0000) -5.6400: ( 0.6493, 0.0000) ( -0.2262, 0.0617) ( -0.2589, -0.1472) ( -0.2262, 0.0617) ( -0.2533, -0.2918) ( -0.0942, -0.2245) ( -0.3280, -0.0653) ( -0.0942, -0.2245) -1.3431: ( 0.0443, -0.1032) ( -0.2609, -0.1726) ( 0.6659, 0.0000) ( -0.2609, -0.1726) ( 0.0965, -0.0521) ( -0.1395, -0.1784) ( 0.0578, 0.4798) ( -0.1395, -0.1784) -0.8866: ( 0.0000, 0.0000) ( 0.5641, 0.0000) ( 0.0000, 0.0000) ( -0.5641, 0.0000) ( 0.0000, 0.0000) ( 0.3726, 0.2074) ( 0.0000, 0.0000) ( -0.3726, -0.2074) 0.9125: ( 0.1503, 0.0745) ( 0.3567, 0.2684) ( 0.4202, 0.0000) ( 0.3567, 0.2684) ( 0.0617, 0.1267) ( -0.2162, -0.2896) ( 0.0028, -0.3402) ( -0.2162, -0.2896) Molecular orbitals: E( 0)=-20.3939: +0.37[3sGa0]-0.15[3pyGa0]-0.18[3pzGa0]-0.15[3pxGa0]+0.88[3sAs1]+0.01[3pyAs1]+0.05[3pzAs1]+0.01[3pxAs1] E( 1)=-15.8183: +0.60[3sGa0]+0.24[3pyGa0]+0.22[3pzGa0]+0.24[3pxGa0]-0.16[3sAs1]+0.38[3pyAs1]+0.39[3pzAs1]+0.38[3pxAs1] E( 2)=-12.0373: +0.19[3sGa0]+0.26[3pyGa0]-0.46[3pzGa0]+0.26[3pxGa0]+0.10[3sAs1]-0.33[3pyAs1]+0.62[3pzAs1]-0.33[3pxAs1] E( 3)=-11.9234: +0.43[3pyGa0]-0.43[3pxGa0]-0.56[3pyAs1]+0.56[3pxAs1] E( 4)= -5.6400: +0.65[3sGa0]-0.23[3pyGa0]-0.30[3pzGa0]-0.23[3pxGa0]-0.39[3sAs1]-0.24[3pyAs1]-0.33[3pzAs1]-0.24[3pxAs1] E( 5)= -1.3431: +0.11[3sGa0]-0.31[3pyGa0]+0.67[3pzGa0]-0.31[3pxGa0]+0.11[3sAs1]-0.23[3pyAs1]+0.48[3pzAs1]-0.23[3pxAs1] E( 6)= -0.8866: +0.56[3pyGa0]-0.56[3pxGa0]+0.43[3pyAs1]-0.43[3pxAs1] E( 7)= 0.9125: +0.17[3sGa0]+0.45[3pyGa0]+0.42[3pzGa0]+0.45[3pxGa0]+0.14[3sAs1]-0.36[3pyAs1]+0.34[3pzAs1]-0.36[3pxAs1] #================================================ # k = (0.666666666666667, 0.5, 0.5): - #================================================ HijR(0.666666666666667,0.5,0.5)= [ -11.37 0 0 0 -1.624 -1.232 -3.697 -1.232] [ 0 -4.9 0 0 1.232 0.6265 -1.566 -4.698] [ 0 0 -4.9 0 3.697 -1.566 0.6265 -1.566] [ 0 0 0 -4.9 1.232 -4.698 -1.566 0.6265] [ -1.624 1.232 3.697 1.232 -17.33 0 0 0] [ -1.232 0.6265 -1.566 -4.698 0 -7.91 0 0] [ -3.697 -1.566 0.6265 -1.566 0 0 -7.91 0] [ -1.232 -4.698 -1.566 0.6265 0 0 0 -7.91] HijI(0.666666666666667,0.5,0.5)= [ 0 0 0 0 2.813 2.135 0.7115 2.135] [ 0 0 0 0 -2.135 -1.085 2.713 0.9042] [ 0 0 0 0 -0.7115 2.713 -1.085 2.713] [ 0 0 0 0 -2.135 0.9042 2.713 -1.085] [ -2.813 2.135 0.7115 2.135 0 0 0 0] [ -2.135 1.085 -2.713 -0.9042 0 0 0 0] [ -0.7115 -2.713 1.085 -2.713 0 0 0 0] [ -2.135 -0.9042 -2.713 1.085 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.2955: ( 0.1591, -0.3191) ( -0.0803, 0.1113) ( -0.2079, 0.0394) ( -0.0803, 0.1113) ( 0.8855, 0.0000) ( 0.0111, -0.0071) ( 0.0107, -0.0769) ( 0.0111, -0.0071) -15.6314: ( 0.6151, 0.0000) ( 0.2310, 0.0740) ( 0.1945, 0.0340) ( 0.2310, 0.0740) ( -0.0298, -0.1754) ( 0.2492, 0.2788) ( 0.3252, 0.2189) ( 0.2492, 0.2788) -12.5403: ( 0.2075, 0.1659) ( -0.0019, -0.2813) ( -0.2898, 0.2940) ( -0.0019, -0.2813) ( 0.0096, -0.1408) ( -0.3041, -0.1778) ( 0.5767, 0.0000) ( -0.3041, -0.1778) -12.2852: ( 0.0000, 0.0000) ( -0.4040, 0.1509) ( 0.0000, 0.0000) ( 0.4040, -0.1509) ( 0.0000, 0.0000) ( 0.5603, 0.0000) ( 0.0000, 0.0000) ( -0.5603, 0.0000) -5.1738: ( 0.6160, 0.0000) ( -0.1916, 0.0845) ( -0.2734, -0.2075) ( -0.1916, 0.0845) ( -0.2218, -0.2718) ( -0.0471, -0.2292) ( -0.4258, -0.0329) ( -0.0471, -0.2292) -1.6657: ( 0.0960, -0.1330) ( -0.1865, -0.2228) ( 0.6881, 0.0000) ( -0.1865, -0.2228) ( 0.1599, -0.0581) ( -0.1089, -0.1656) ( -0.1029, 0.4612) ( -0.1089, -0.1656) -0.5248: ( 0.0000, 0.0000) ( 0.5603, 0.0000) ( 0.0000, 0.0000) ( -0.5603, 0.0000) ( 0.0000, 0.0000) ( 0.4040, 0.1509) ( 0.0000, 0.0000) ( -0.4040, -0.1509) 0.9868: ( 0.1287, -0.0316) ( 0.4636, 0.0000) ( 0.2311, -0.3182) ( 0.4636, 0.0000) ( 0.1051, 0.0358) ( -0.3753, -0.0315) ( -0.1641, -0.2741) ( -0.3753, -0.0315) Molecular orbitals: E( 0)=-20.2955: +0.36[3sGa0]-0.14[3pyGa0]-0.21[3pzGa0]-0.14[3pxGa0]+0.89[3sAs1]+0.01[3pyAs1]+0.08[3pzAs1]+0.01[3pxAs1] E( 1)=-15.6314: +0.62[3sGa0]+0.24[3pyGa0]+0.20[3pzGa0]+0.24[3pxGa0]-0.18[3sAs1]+0.37[3pyAs1]+0.39[3pzAs1]+0.37[3pxAs1] E( 2)=-12.5403: +0.27[3sGa0]-0.28[3pyGa0]-0.41[3pzGa0]-0.28[3pxGa0]+0.14[3sAs1]-0.35[3pyAs1]+0.58[3pzAs1]-0.35[3pxAs1] E( 3)=-12.2852: -0.43[3pyGa0]+0.43[3pxGa0]+0.56[3pyAs1]-0.56[3pxAs1] E( 4)= -5.1738: +0.62[3sGa0]-0.21[3pyGa0]-0.34[3pzGa0]-0.21[3pxGa0]-0.35[3sAs1]-0.23[3pyAs1]-0.43[3pzAs1]-0.23[3pxAs1] E( 5)= -1.6657: +0.16[3sGa0]-0.29[3pyGa0]+0.69[3pzGa0]-0.29[3pxGa0]+0.17[3sAs1]-0.20[3pyAs1]-0.47[3pzAs1]-0.20[3pxAs1] E( 6)= -0.5248: +0.56[3pyGa0]-0.56[3pxGa0]+0.43[3pyAs1]-0.43[3pxAs1] E( 7)= 0.9868: +0.13[3sGa0]+0.46[3pyGa0]+0.39[3pzGa0]+0.46[3pxGa0]+0.11[3sAs1]-0.38[3pyAs1]-0.32[3pzAs1]-0.38[3pxAs1] #================================================ # k = (0.733333333333333, 0.5, 0.5): - #================================================ HijR(0.733333333333333,0.5,0.5)= [ -11.37 0 0 0 -1.134 -0.8603 -4.34 -0.8603] [ 0 -4.9 0 0 0.8603 0.4373 -1.093 -5.515] [ 0 0 -4.9 0 4.34 -1.093 0.4373 -1.093] [ 0 0 0 -4.9 0.8603 -5.515 -1.093 0.4373] [ -1.134 0.8603 4.34 0.8603 -17.33 0 0 0] [ -0.8603 0.4373 -1.093 -5.515 0 -7.91 0 0] [ -4.34 -1.093 0.4373 -1.093 0 0 -7.91 0] [ -0.8603 -5.515 -1.093 0.4373 0 0 0 -7.91] HijI(0.733333333333333,0.5,0.5)= [ 0 0 0 0 2.546 1.932 0.383 1.932] [ 0 0 0 0 -1.932 -0.9822 2.455 0.4867] [ 0 0 0 0 -0.383 2.455 -0.9822 2.455] [ 0 0 0 0 -1.932 0.4867 2.455 -0.9822] [ -2.546 1.932 0.383 1.932 0 0 0 0] [ -1.932 0.9822 -2.455 -0.4867 0 0 0 0] [ -0.383 -2.455 0.9822 -2.455 0 0 0 0] [ -1.932 -0.4867 -2.455 0.9822 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.1479: ( 0.1139, -0.3099) ( -0.0614, 0.1028) ( -0.2482, 0.0217) ( -0.0614, 0.1028) ( 0.8895, 0.0000) ( 0.0091, -0.0065) ( 0.0085, -0.0935) ( 0.0091, -0.0065) -15.4256: ( 0.6439, 0.0000) ( 0.2142, 0.0797) ( 0.1519, 0.0566) ( 0.2142, 0.0797) ( -0.0166, -0.1947) ( 0.2273, 0.2631) ( 0.3806, 0.1728) ( 0.2273, 0.2631) -13.0930: ( 0.2291, 0.1776) ( -0.0664, -0.3106) ( -0.2589, 0.2466) ( -0.0664, -0.3106) ( 0.0143, -0.1428) ( -0.2943, -0.2537) ( 0.5136, 0.0000) ( -0.2943, -0.2537) -12.7179: ( 0.0000, 0.0000) ( 0.4236, -0.1045) ( 0.0000, 0.0000) ( -0.4236, 0.1045) ( 0.0000, 0.0000) ( -0.5564, 0.0000) ( 0.0000, 0.0000) ( 0.5564, 0.0000) -4.6528: ( 0.5886, 0.0000) ( -0.1484, 0.0888) ( -0.2864, -0.2293) ( -0.1484, 0.0888) ( -0.1910, -0.2386) ( -0.0144, -0.2173) ( -0.5200, -0.0223) ( -0.0144, -0.2173) -2.0363: ( 0.1388, -0.1330) ( -0.1197, -0.2319) ( 0.7253, 0.0000) ( -0.1197, -0.2319) ( 0.2185, -0.0514) ( -0.0761, -0.1390) ( -0.2066, 0.3969) ( -0.0761, -0.1390) -0.0921: ( 0.0000, 0.0000) ( 0.5564, 0.0000) ( 0.0000, 0.0000) ( -0.5564, 0.0000) ( 0.0000, 0.0000) ( 0.4236, 0.1045) ( 0.0000, 0.0000) ( -0.4236, -0.1045) 1.0355: ( 0.0917, -0.0232) ( 0.4843, 0.0000) ( 0.1436, -0.3202) ( 0.4843, 0.0000) ( 0.0771, 0.0180) ( -0.3942, 0.0090) ( -0.1217, -0.2584) ( -0.3942, 0.0090) Molecular orbitals: E( 0)=-20.1479: +0.33[3sGa0]-0.12[3pyGa0]-0.25[3pzGa0]-0.12[3pxGa0]+0.89[3sAs1]+0.01[3pyAs1]+0.09[3pzAs1]+0.01[3pxAs1] E( 1)=-15.4256: +0.64[3sGa0]+0.23[3pyGa0]+0.16[3pzGa0]+0.23[3pxGa0]-0.20[3sAs1]+0.35[3pyAs1]+0.42[3pzAs1]+0.35[3pxAs1] E( 2)=-13.0930: +0.29[3sGa0]-0.32[3pyGa0]-0.36[3pzGa0]-0.32[3pxGa0]+0.14[3sAs1]-0.39[3pyAs1]+0.51[3pzAs1]-0.39[3pxAs1] E( 3)=-12.7179: +0.44[3pyGa0]-0.44[3pxGa0]-0.56[3pyAs1]+0.56[3pxAs1] E( 4)= -4.6528: +0.59[3sGa0]-0.17[3pyGa0]-0.37[3pzGa0]-0.17[3pxGa0]-0.31[3sAs1]-0.22[3pyAs1]-0.52[3pzAs1]-0.22[3pxAs1] E( 5)= -2.0363: +0.19[3sGa0]-0.26[3pyGa0]+0.73[3pzGa0]-0.26[3pxGa0]+0.22[3sAs1]-0.16[3pyAs1]-0.45[3pzAs1]-0.16[3pxAs1] E( 6)= -0.0921: +0.56[3pyGa0]-0.56[3pxGa0]+0.44[3pyAs1]-0.44[3pxAs1] E( 7)= 1.0355: +0.09[3sGa0]+0.48[3pyGa0]+0.35[3pzGa0]+0.48[3pxGa0]+0.08[3sAs1]-0.39[3pyAs1]-0.29[3pzAs1]-0.39[3pxAs1] #================================================ # k = (0.8, 0.5, 0.5): - #================================================ HijR(0.8,0.5,0.5)= [ -11.37 0 0 0 -0.6813 -0.517 -4.897 -0.517] [ 0 -4.9 0 0 0.517 0.2628 -0.6569 -6.223] [ 0 0 -4.9 0 4.897 -0.6569 0.2628 -0.6569] [ 0 0 0 -4.9 0.517 -6.223 -0.6569 0.2628] [ -0.6813 0.517 4.897 0.517 -17.33 0 0 0] [ -0.517 0.2628 -0.6569 -6.223 0 -7.91 0 0] [ -4.897 -0.6569 0.2628 -0.6569 0 0 -7.91 0] [ -0.517 -6.223 -0.6569 0.2628 0 0 0 -7.91] HijI(0.8,0.5,0.5)= [ 0 0 0 0 2.097 1.591 0.168 1.591] [ 0 0 0 0 -1.591 -0.8088 2.022 0.2135] [ 0 0 0 0 -0.168 2.022 -0.8088 2.022] [ 0 0 0 0 -1.591 0.2135 2.022 -0.8088] [ -2.097 1.591 0.168 1.591 0 0 0 0] [ -1.591 0.8088 -2.022 -0.2135 0 0 0 0] [ -0.168 -2.022 0.8088 -2.022 0 0 0 0] [ -1.591 -0.2135 -2.022 0.8088 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.9615: ( 0.0719, -0.2774) ( -0.0408, 0.0884) ( -0.2875, 0.0099) ( -0.0408, 0.0884) ( 0.8982, 0.0000) ( 0.0066, -0.0044) ( 0.0059, -0.0967) ( 0.0066, -0.0044) -15.2996: ( 0.6996, 0.0000) ( 0.1693, 0.0596) ( 0.0975, 0.0892) ( 0.1693, 0.0596) ( -0.0143, -0.2036) ( 0.1746, 0.2197) ( 0.4674, 0.1053) ( 0.1746, 0.2197) -13.5454: ( 0.1804, 0.1559) ( -0.1163, -0.3512) ( -0.2274, 0.1745) ( -0.1163, -0.3512) ( 0.0155, -0.1061) ( -0.2767, -0.3552) ( 0.4127, 0.0000) ( -0.2767, -0.3552) -13.1408: ( 0.0000, 0.0000) ( 0.4352, -0.0686) ( 0.0000, 0.0000) ( -0.4352, 0.0686) ( 0.0000, 0.0000) ( -0.5530, 0.0000) ( 0.0000, 0.0000) ( 0.5530, 0.0000) -4.1820: ( -0.5769, 0.0175) ( 0.0966, -0.0756) ( 0.2821, 0.1984) ( 0.0966, -0.0756) ( 0.1611, 0.1860) ( 0.0029, 0.1920) ( 0.6193, 0.0000) ( 0.0029, 0.1920) -2.3769: ( 0.1535, -0.1074) ( -0.0661, -0.2135) ( 0.7835, 0.0000) ( -0.0661, -0.2135) ( 0.2754, -0.0367) ( -0.0441, -0.0976) ( -0.2422, 0.3039) ( -0.0441, -0.0976) 0.3308: ( 0.0000, 0.0000) ( -0.5530, 0.0000) ( 0.0000, 0.0000) ( 0.5530, 0.0000) ( 0.0000, 0.0000) ( -0.4352, -0.0686) ( 0.0000, 0.0000) ( 0.4352, 0.0686) 1.0454: ( 0.0573, -0.0127) ( 0.5064, 0.0000) ( 0.0789, -0.2802) ( 0.5064, 0.0000) ( 0.0485, 0.0077) ( -0.4116, 0.0270) ( -0.0782, -0.2239) ( -0.4116, 0.0270) Molecular orbitals: E( 0)=-19.9615: +0.29[3sGa0]-0.10[3pyGa0]-0.29[3pzGa0]-0.10[3pxGa0]+0.90[3sAs1]+0.10[3pzAs1] E( 1)=-15.2996: +0.70[3sGa0]+0.18[3pyGa0]+0.13[3pzGa0]+0.18[3pxGa0]-0.20[3sAs1]+0.28[3pyAs1]+0.48[3pzAs1]+0.28[3pxAs1] E( 2)=-13.5454: +0.24[3sGa0]-0.37[3pyGa0]-0.29[3pzGa0]-0.37[3pxGa0]+0.11[3sAs1]-0.45[3pyAs1]+0.41[3pzAs1]-0.45[3pxAs1] E( 3)=-13.1408: +0.44[3pyGa0]-0.44[3pxGa0]-0.55[3pyAs1]+0.55[3pxAs1] E( 4)= -4.1820: -0.58[3sGa0]+0.12[3pyGa0]+0.34[3pzGa0]+0.12[3pxGa0]+0.25[3sAs1]+0.19[3pyAs1]+0.62[3pzAs1]+0.19[3pxAs1] E( 5)= -2.3769: +0.19[3sGa0]-0.22[3pyGa0]+0.78[3pzGa0]-0.22[3pxGa0]+0.28[3sAs1]-0.11[3pyAs1]-0.39[3pzAs1]-0.11[3pxAs1] E( 6)= 0.3308: -0.55[3pyGa0]+0.55[3pxGa0]-0.44[3pyAs1]+0.44[3pxAs1] E( 7)= 1.0454: +0.06[3sGa0]+0.51[3pyGa0]+0.29[3pzGa0]+0.51[3pxGa0]+0.05[3sAs1]-0.41[3pyAs1]-0.24[3pzAs1]-0.41[3pxAs1] #================================================ # k = (0.866666666666667, 0.5, 0.5): - #================================================ HijR(0.866666666666667,0.5,0.5)= [ -11.37 0 0 0 -0.3172 -0.2407 -5.327 -0.2407] [ 0 -4.9 0 0 0.2407 0.1223 -0.3059 -6.77] [ 0 0 -4.9 0 5.327 -0.3059 0.1223 -0.3059] [ 0 0 0 -4.9 0.2407 -6.77 -0.3059 0.1223] [ -0.3172 0.2407 5.327 0.2407 -17.33 0 0 0] [ -0.2407 0.1223 -0.3059 -6.77 0 -7.91 0 0] [ -5.327 -0.3059 0.1223 -0.3059 0 0 -7.91 0] [ -0.2407 -6.77 -0.3059 0.1223 0 0 0 -7.91] HijI(0.866666666666667,0.5,0.5)= [ 0 0 0 0 1.492 1.132 0.05116 1.132] [ 0 0 0 0 -1.132 -0.5756 1.439 0.06501] [ 0 0 0 0 -0.05116 1.439 -0.5756 1.439] [ 0 0 0 0 -1.132 0.06501 1.439 -0.5756] [ -1.492 1.132 0.05116 1.132 0 0 0 0] [ -1.132 0.5756 -1.439 -0.06501 0 0 0 0] [ -0.05116 -1.439 0.5756 -1.439 0 0 0 0] [ -1.132 -0.06501 -1.439 0.5756 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.7643: ( 0.0357, -0.2157) ( -0.0210, 0.0667) ( -0.3237, 0.0031) ( -0.0210, 0.0667) ( 0.9115, 0.0000) ( 0.0037, -0.0019) ( 0.0032, -0.0827) ( 0.0037, -0.0019) -15.3510: ( 0.7599, 0.0000) ( 0.0896, 0.0236) ( 0.0435, 0.1055) ( 0.0896, 0.0236) ( -0.0127, -0.1795) ( 0.0877, 0.1433) ( 0.5497, 0.0367) ( 0.0877, 0.1433) -13.7690: ( -0.1164, 0.0285) ( 0.4145, 0.0601) ( -0.0024, -0.1936) ( 0.4145, 0.0601) ( 0.0393, 0.0283) ( 0.5126, 0.0000) ( -0.1113, 0.2390) ( 0.5126, 0.0000) -13.4885: ( 0.0000, 0.0000) ( 0.4418, -0.0411) ( 0.0000, 0.0000) ( -0.4418, 0.0411) ( 0.0000, 0.0000) ( -0.5506, 0.0000) ( 0.0000, 0.0000) ( 0.5506, 0.0000) -3.8532: ( -0.5852, 0.0091) ( 0.0478, -0.0382) ( 0.2021, 0.1330) ( 0.0478, -0.0382) ( 0.1023, 0.1246) ( -0.0043, 0.1496) ( 0.7216, 0.0000) ( -0.0043, 0.1496) -2.6075: ( 0.1156, -0.0607) ( -0.0274, -0.1697) ( 0.8611, 0.0000) ( -0.0274, -0.1697) ( 0.3281, -0.0172) ( -0.0172, -0.0455) ( -0.1858, 0.1877) ( -0.0172, -0.0455) 0.6785: ( 0.0000, 0.0000) ( -0.5506, 0.0000) ( 0.0000, 0.0000) ( 0.5506, 0.0000) ( 0.0000, 0.0000) ( -0.4418, -0.0411) ( 0.0000, 0.0000) ( 0.4418, 0.0411) 1.0251: ( 0.0280, -0.0046) ( 0.5271, 0.0000) ( 0.0346, -0.2087) ( 0.5271, 0.0000) ( 0.0236, 0.0024) ( -0.4283, 0.0283) ( -0.0389, -0.1678) ( -0.4283, 0.0283) Molecular orbitals: E( 0)=-19.7643: +0.22[3sGa0]-0.07[3pyGa0]-0.32[3pzGa0]-0.07[3pxGa0]+0.91[3sAs1]+0.08[3pzAs1] E( 1)=-15.3510: +0.76[3sGa0]+0.09[3pyGa0]+0.11[3pzGa0]+0.09[3pxGa0]-0.18[3sAs1]+0.17[3pyAs1]+0.55[3pzAs1]+0.17[3pxAs1] E( 2)=-13.7690: -0.12[3sGa0]+0.42[3pyGa0]-0.19[3pzGa0]+0.42[3pxGa0]+0.05[3sAs1]+0.51[3pyAs1]-0.26[3pzAs1]+0.51[3pxAs1] E( 3)=-13.4885: +0.44[3pyGa0]-0.44[3pxGa0]-0.55[3pyAs1]+0.55[3pxAs1] E( 4)= -3.8532: -0.59[3sGa0]+0.06[3pyGa0]+0.24[3pzGa0]+0.06[3pxGa0]+0.16[3sAs1]-0.15[3pyAs1]+0.72[3pzAs1]-0.15[3pxAs1] E( 5)= -2.6075: +0.13[3sGa0]-0.17[3pyGa0]+0.86[3pzGa0]-0.17[3pxGa0]+0.33[3sAs1]-0.05[3pyAs1]-0.26[3pzAs1]-0.05[3pxAs1] E( 6)= 0.6785: -0.55[3pyGa0]+0.55[3pxGa0]-0.44[3pyAs1]+0.44[3pxAs1] E( 7)= 1.0251: +0.03[3sGa0]+0.53[3pyGa0]+0.21[3pzGa0]+0.53[3pxGa0]+0.02[3sAs1]-0.43[3pyAs1]-0.17[3pzAs1]-0.43[3pxAs1] #================================================ # k = (0.933333333333333, 0.5, 0.5): - #================================================ HijR(0.933333333333333,0.5,0.5)= [ -11.37 0 0 0 -0.08151 -0.06185 -5.599 -0.06185] [ 0 -4.9 0 0 0.06185 0.03144 -0.0786 -7.115] [ 0 0 -4.9 0 5.599 -0.0786 0.03144 -0.0786] [ 0 0 0 -4.9 0.06185 -7.115 -0.0786 0.03144] [ -0.08151 0.06185 5.599 0.06185 -17.33 0 0 0] [ -0.06185 0.03144 -0.0786 -7.115 0 -7.91 0 0] [ -5.599 -0.0786 0.03144 -0.0786 0 0 -7.91 0] [ -0.06185 -7.115 -0.0786 0.03144 0 0 0 -7.91] HijI(0.933333333333333,0.5,0.5)= [ 0 0 0 0 0.7756 0.5885 0.006501 0.5885] [ 0 0 0 0 -0.5885 -0.2991 0.7479 0.008262] [ 0 0 0 0 -0.006501 0.7479 -0.2991 0.7479] [ 0 0 0 0 -0.5885 0.008262 0.7479 -0.2991] [ -0.7756 0.5885 0.006501 0.5885 0 0 0 0] [ -0.5885 0.2991 -0.7479 -0.008262 0 0 0 0] [ -0.006501 -0.7479 0.2991 -0.7479 0 0 0 0] [ -0.5885 -0.008262 -0.7479 0.2991 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.6053: ( 0.0097, -0.1207) ( -0.0058, 0.0366) ( -0.3514, 0.0004) ( -0.0058, 0.0366) ( 0.9256, 0.0000) ( 0.0011, -0.0003) ( 0.0009, -0.0490) ( 0.0011, -0.0003) -15.5095: ( 0.7930, 0.0000) ( 0.0228, 0.0031) ( 0.0102, 0.0705) ( 0.0228, 0.0031) ( -0.0048, -0.1060) ( 0.0210, 0.0652) ( 0.5868, 0.0045) ( 0.0210, 0.0652) -13.8026: ( -0.0276, 0.0044) ( 0.4404, 0.0214) ( -0.0003, -0.0945) ( 0.4404, 0.0214) ( 0.0096, 0.0036) ( 0.5418, 0.0000) ( -0.0248, 0.1171) ( 0.5418, 0.0000) -13.7151: ( 0.0000, 0.0000) ( 0.4452, -0.0191) ( 0.0000, 0.0000) ( -0.4452, 0.0191) ( 0.0000, 0.0000) ( -0.5491, 0.0000) ( 0.0000, 0.0000) ( 0.5491, 0.0000) -3.7140: ( -0.5950, 0.0016) ( 0.0117, -0.0063) ( 0.0659, 0.0513) ( 0.0117, -0.0063) ( 0.0314, 0.0560) ( -0.0024, 0.0822) ( 0.7881, 0.0000) ( -0.0024, 0.0822) -2.6851: ( 0.0378, -0.0167) ( -0.0060, -0.0947) ( 0.9181, 0.0000) ( -0.0060, -0.0947) ( 0.3575, -0.0028) ( -0.0028, -0.0074) ( -0.0620, 0.0750) ( -0.0028, -0.0074) 0.9051: ( 0.0000, 0.0000) ( 0.5491, 0.0000) ( 0.0000, 0.0000) ( -0.5491, 0.0000) ( 0.0000, 0.0000) ( 0.4452, 0.0191) ( 0.0000, 0.0000) ( -0.4452, -0.0191) 0.9966: ( 0.0075, -0.0007) ( 0.5427, 0.0000) ( 0.0086, -0.1120) ( 0.5427, 0.0000) ( 0.0063, 0.0003) ( -0.4412, 0.0175) ( -0.0105, -0.0908) ( -0.4412, 0.0175) Molecular orbitals: E( 0)=-19.6053: +0.12[3sGa0]-0.04[3pyGa0]-0.35[3pzGa0]-0.04[3pxGa0]+0.93[3sAs1]+0.05[3pzAs1] E( 1)=-15.5095: +0.79[3sGa0]+0.02[3pyGa0]+0.07[3pzGa0]+0.02[3pxGa0]-0.11[3sAs1]+0.07[3pyAs1]+0.59[3pzAs1]+0.07[3pxAs1] E( 2)=-13.8026: -0.03[3sGa0]+0.44[3pyGa0]-0.09[3pzGa0]+0.44[3pxGa0]+0.01[3sAs1]+0.54[3pyAs1]-0.12[3pzAs1]+0.54[3pxAs1] E( 3)=-13.7151: +0.45[3pyGa0]-0.45[3pxGa0]-0.55[3pyAs1]+0.55[3pxAs1] E( 4)= -3.7140: -0.59[3sGa0]+0.01[3pyGa0]+0.08[3pzGa0]+0.01[3pxGa0]+0.06[3sAs1]-0.08[3pyAs1]+0.79[3pzAs1]-0.08[3pxAs1] E( 5)= -2.6851: +0.04[3sGa0]-0.09[3pyGa0]+0.92[3pzGa0]-0.09[3pxGa0]+0.36[3sAs1]-0.10[3pzAs1] E( 6)= 0.9051: +0.55[3pyGa0]-0.55[3pxGa0]+0.45[3pyAs1]-0.45[3pxAs1] E( 7)= 0.9966: +0.54[3pyGa0]+0.11[3pzGa0]+0.54[3pxGa0]-0.44[3pyAs1]-0.09[3pzAs1]-0.44[3pxAs1] #================================================ # k = (1, 0.5, 0.5): - #================================================ HijR(1,0.5,0.5)= [ -11.37 0 0 0 0 0 -5.692 0] [ 0 -4.9 0 0 0 0 0 -7.234] [ 0 0 -4.9 0 5.692 0 0 0] [ 0 0 0 -4.9 0 -7.234 0 0] [ 0 0 5.692 0 -17.33 0 0 0] [ 0 0 0 -7.234 0 -7.91 0 0] [ -5.692 0 0 0 0 0 -7.91 0] [ 0 -7.234 0 0 0 0 0 -7.91] 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:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.5428: ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( -0.3623, 0.0000) ( 0.0000, 0.0000) ( 0.9321, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) -15.5893: ( 0.8034, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.5955, 0.0000) ( 0.0000, 0.0000) -13.7936: ( 0.0000, 0.0000) ( 0.4462, 0.0000) ( 0.0000, 0.0000) ( -0.4461, 0.0000) ( 0.0000, 0.0000) ( -0.5485, 0.0000) ( 0.0000, 0.0000) ( 0.5486, 0.0000) -13.7936: ( 0.0000, 0.0000) ( 0.4463, 0.0000) ( 0.0000, 0.0000) ( 0.4461, 0.0000) ( 0.0000, 0.0000) ( 0.5484, 0.0000) ( 0.0000, 0.0000) ( 0.5487, 0.0000) -3.6907: ( -0.5955, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.8034, 0.0000) ( 0.0000, 0.0000) -2.6872: ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.9321, 0.0000) ( 0.0000, 0.0000) ( 0.3623, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) 0.9836: ( 0.0000, 0.0000) ( 0.5483, 0.0000) ( 0.0000, 0.0000) ( 0.5489, 0.0000) ( 0.0000, 0.0000) ( -0.4464, 0.0000) ( 0.0000, 0.0000) ( -0.4459, 0.0000) 0.9836: ( 0.0000, 0.0000) ( -0.5486, 0.0000) ( 0.0000, 0.0000) ( 0.5486, 0.0000) ( 0.0000, 0.0000) ( -0.4462, 0.0000) ( 0.0000, 0.0000) ( 0.4462, 0.0000) Molecular orbitals: E( 0)=-19.5428: -0.36[3pzGa0]+0.93[3sAs1] E( 1)=-15.5893: +0.80[3sGa0]+0.60[3pzAs1] E( 2)=-13.7936: +0.45[3pyGa0]-0.45[3pxGa0]-0.55[3pyAs1]+0.55[3pxAs1] E( 3)=-13.7936: +0.45[3pyGa0]+0.45[3pxGa0]+0.55[3pyAs1]+0.55[3pxAs1] E( 4)= -3.6907: -0.60[3sGa0]+0.80[3pzAs1] E( 5)= -2.6872: +0.93[3pzGa0]+0.36[3sAs1] E( 6)= 0.9836: +0.55[3pyGa0]+0.55[3pxGa0]-0.45[3pyAs1]-0.45[3pxAs1] E( 7)= 0.9836: -0.55[3pyGa0]+0.55[3pxGa0]-0.45[3pyAs1]+0.45[3pxAs1] #================================================ # k = (0.9, 0.45, 0.45): - #================================================ HijR(0.9,0.45,0.45)= [ -11.37 0 0 0 -0.1836 0 -5.553 0] [ 0 -4.9 0 0 0 0.07081 0 -7.057] [ 0 0 -4.9 0 5.553 0 0.07081 0] [ 0 0 0 -4.9 0 -7.057 0 0.07081] [ -0.1836 0 5.553 0 -17.33 0 0 0] [ 0 0.07081 0 -7.057 0 -7.91 0 0] [ -5.553 0 0.07081 0 0 0 -7.91 0] [ 0 -7.057 0 0.07081 0 0 0 -7.91] HijI(0.9,0.45,0.45)= [ 0 0 0 0 0 0.8795 0 0.8795] [ 0 0 0 0 -0.8795 0 1.118 0] [ 0 0 0 0 0 1.118 0 1.118] [ 0 0 0 0 -0.8795 0 1.118 0] [ 0 0.8795 0 0.8795 0 0 0 0] [ -0.8795 0 -1.118 0 0 0 0 0] [ 0 -1.118 0 -1.118 0 0 0 0] [ -0.8795 0 -1.118 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.5453: ( 0.0228, 0.0000) ( 0.0000, 0.0567) ( -0.3531, 0.0000) ( 0.0000, 0.0567) ( 0.9319, 0.0000) ( 0.0000, 0.0018) ( 0.0021, 0.0000) ( 0.0000, 0.0018) -15.5896: ( 0.8028, 0.0000) ( 0.0000, 0.0015) ( 0.0230, 0.0000) ( 0.0000, 0.0015) ( -0.0128, 0.0000) ( 0.0000, 0.0966) ( 0.5798, 0.0000) ( 0.0000, 0.0966) -13.8876: ( 0.0000, 0.0090) ( 0.4364, 0.0000) ( 0.0000, -0.1361) ( 0.4364, 0.0000) ( 0.0000, 0.0030) ( 0.5341, 0.0000) ( 0.0000, 0.1732) ( 0.5341, 0.0000) -13.6896: ( 0.0000, 0.0000) ( -0.4454, 0.0000) ( 0.0000, 0.0000) ( 0.4454, 0.0000) ( 0.0000, 0.0000) ( 0.5492, 0.0000) ( 0.0000, 0.0000) ( -0.5492, 0.0000) -3.7168: ( -0.5902, 0.0000) ( 0.0000, -0.0193) ( 0.1406, 0.0000) ( 0.0000, -0.0193) ( 0.0678, 0.0000) ( 0.0000, 0.1185) ( 0.7736, 0.0000) ( 0.0000, 0.1185) -2.6588: ( 0.0815, 0.0000) ( 0.0000, -0.1378) ( 0.9000, 0.0000) ( 0.0000, -0.1378) ( 0.3561, 0.0000) ( 0.0000, -0.0219) ( -0.1327, 0.0000) ( 0.0000, -0.0219) 0.8796: ( 0.0000, 0.0000) ( 0.5492, 0.0000) ( 0.0000, 0.0000) ( -0.5492, 0.0000) ( 0.0000, 0.0000) ( 0.4454, 0.0000) ( 0.0000, 0.0000) ( -0.4454, 0.0000) 1.0780: ( 0.0000, -0.0024) ( 0.5357, 0.0000) ( 0.0000, -0.1631) ( 0.5357, 0.0000) ( 0.0000, 0.0020) ( -0.4369, 0.0000) ( 0.0000, -0.1330) ( -0.4369, 0.0000) Molecular orbitals: E( 0)=-19.5453: +0.02[3sGa0]+0.06[3pyGa0]-0.35[3pzGa0]+0.06[3pxGa0]+0.93[3sAs1] E( 1)=-15.5896: +0.80[3sGa0]+0.02[3pzGa0]-0.01[3sAs1]-0.10[3pyAs1]+0.58[3pzAs1]-0.10[3pxAs1] E( 2)=-13.8876: +0.44[3pyGa0]-0.14[3pzGa0]+0.44[3pxGa0]+0.53[3pyAs1]+0.17[3pzAs1]+0.53[3pxAs1] E( 3)=-13.6896: -0.45[3pyGa0]+0.45[3pxGa0]+0.55[3pyAs1]-0.55[3pxAs1] E( 4)= -3.7168: -0.59[3sGa0]-0.02[3pyGa0]+0.14[3pzGa0]-0.02[3pxGa0]+0.07[3sAs1]+0.12[3pyAs1]+0.77[3pzAs1]+0.12[3pxAs1] E( 5)= -2.6588: +0.08[3sGa0]+0.14[3pyGa0]+0.90[3pzGa0]+0.14[3pxGa0]+0.36[3sAs1]-0.02[3pyAs1]-0.13[3pzAs1]-0.02[3pxAs1] E( 6)= 0.8796: +0.55[3pyGa0]-0.55[3pxGa0]+0.45[3pyAs1]-0.45[3pxAs1] E( 7)= 1.0780: +0.54[3pyGa0]-0.16[3pzGa0]+0.54[3pxGa0]-0.44[3pyAs1]+0.13[3pzAs1]-0.44[3pxAs1] #================================================ # k = (0.8, 0.4, 0.4): - #================================================ HijR(0.8,0.4,0.4)= [ -11.37 0 0 0 -0.7163 0 -5.149 0] [ 0 -4.9 0 0 0 0.2763 0 -6.543] [ 0 0 -4.9 0 5.149 0 0.2763 0] [ 0 0 0 -4.9 0 -6.543 0 0.2763] [ -0.7163 0 5.149 0 -17.33 0 0 0] [ 0 0.2763 0 -6.543 0 -7.91 0 0] [ -5.149 0 0.2763 0 0 0 -7.91 0] [ 0 -6.543 0 0.2763 0 0 0 -7.91] HijI(0.8,0.4,0.4)= [ 0 0 0 0 0 1.673 0 1.673] [ 0 0 0 0 -1.673 0 2.126 0] [ 0 0 0 0 0 2.126 0 2.126] [ 0 0 0 0 -1.673 0 2.126 0] [ 0 1.673 0 1.673 0 0 0 0] [ -1.673 0 -2.126 0 0 0 0 0] [ 0 -2.126 0 -2.126 0 0 0 0] [ -1.673 0 -2.126 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.5830: ( 0.0915, 0.0000) ( 0.0000, 0.1107) ( -0.3219, 0.0000) ( 0.0000, 0.1107) ( 0.9290, 0.0000) ( 0.0000, 0.0139) ( 0.0077, 0.0000) ( 0.0000, 0.0139) -15.5881: ( 0.7929, 0.0000) ( 0.0000, 0.0067) ( 0.0954, 0.0000) ( 0.0000, 0.0067) ( -0.0571, 0.0000) ( 0.0000, 0.2046) ( 0.5245, 0.0000) ( 0.0000, 0.2046) -14.0572: ( 0.0000, 0.0608) ( 0.4112, 0.0000) ( 0.0000, -0.2473) ( 0.4112, 0.0000) ( 0.0000, 0.0181) ( 0.4882, 0.0000) ( 0.0000, 0.3464) ( 0.4882, 0.0000) -13.3883: ( 0.0000, 0.0000) ( 0.4429, 0.0000) ( 0.0000, 0.0000) ( -0.4429, 0.0000) ( 0.0000, 0.0000) ( -0.5513, 0.0000) ( 0.0000, 0.0000) ( 0.5513, 0.0000) -3.9474: ( -0.5642, 0.0000) ( 0.0000, -0.0862) ( 0.3452, 0.0000) ( 0.0000, -0.0862) ( 0.1845, 0.0000) ( 0.0000, 0.1893) ( 0.6647, 0.0000) ( 0.0000, 0.1893) -2.4078: ( 0.2017, 0.0000) ( 0.0000, -0.2313) ( 0.7903, 0.0000) ( 0.0000, -0.2313) ( 0.3148, 0.0000) ( 0.0000, -0.1033) ( -0.3277, 0.0000) ( 0.0000, -0.1033) 0.5783: ( 0.0000, 0.0000) ( -0.5513, 0.0000) ( 0.0000, 0.0000) ( 0.5513, 0.0000) ( 0.0000, 0.0000) ( -0.4429, 0.0000) ( 0.0000, 0.0000) ( 0.4429, 0.0000) 1.2635: ( 0.0000, -0.0149) ( 0.5076, 0.0000) ( 0.0000, -0.2872) ( 0.5076, 0.0000) ( 0.0000, 0.0124) ( -0.4161, 0.0000) ( 0.0000, -0.2356) ( -0.4161, 0.0000) Molecular orbitals: E( 0)=-19.5830: +0.09[3sGa0]+0.11[3pyGa0]-0.32[3pzGa0]+0.11[3pxGa0]+0.93[3sAs1]+0.01[3pyAs1]+0.01[3pxAs1] E( 1)=-15.5881: +0.79[3sGa0]+0.10[3pzGa0]-0.06[3sAs1]-0.20[3pyAs1]+0.52[3pzAs1]-0.20[3pxAs1] E( 2)=-14.0572: +0.06[3sGa0]+0.41[3pyGa0]-0.25[3pzGa0]+0.41[3pxGa0]-0.02[3sAs1]+0.49[3pyAs1]+0.35[3pzAs1]+0.49[3pxAs1] E( 3)=-13.3883: +0.44[3pyGa0]-0.44[3pxGa0]-0.55[3pyAs1]+0.55[3pxAs1] E( 4)= -3.9474: -0.56[3sGa0]-0.09[3pyGa0]+0.35[3pzGa0]-0.09[3pxGa0]+0.18[3sAs1]+0.19[3pyAs1]+0.66[3pzAs1]+0.19[3pxAs1] E( 5)= -2.4078: +0.20[3sGa0]+0.23[3pyGa0]+0.79[3pzGa0]+0.23[3pxGa0]+0.31[3sAs1]-0.10[3pyAs1]-0.33[3pzAs1]-0.10[3pxAs1] E( 6)= 0.5783: -0.55[3pyGa0]+0.55[3pxGa0]-0.44[3pyAs1]+0.44[3pxAs1] E( 7)= 1.2635: -0.01[3sGa0]+0.51[3pyGa0]-0.29[3pzGa0]+0.51[3pxGa0]-0.01[3sAs1]-0.42[3pyAs1]+0.24[3pzAs1]-0.42[3pxAs1] #================================================ # k = (0.7, 0.35, 0.35): - #================================================ HijR(0.7,0.35,0.35)= [ -11.37 0 0 0 -1.546 0 -4.519 0] [ 0 -4.9 0 0 0 0.5964 0 -5.743] [ 0 0 -4.9 0 4.519 0 0.5964 0] [ 0 0 0 -4.9 0 -5.743 0 0.5964] [ -1.546 0 4.519 0 -17.33 0 0 0] [ 0 0.5964 0 -5.743 0 -7.91 0 0] [ -4.519 0 0.5964 0 0 0 -7.91 0] [ 0 -5.743 0 0.5964 0 0 0 -7.91] HijI(0.7,0.35,0.35)= [ 0 0 0 0 0 2.303 0 2.303] [ 0 0 0 0 -2.303 0 2.926 0] [ 0 0 0 0 0 2.926 0 2.926] [ 0 0 0 0 -2.303 0 2.926 0] [ 0 2.303 0 2.303 0 0 0 0] [ -2.303 0 -2.926 0 0 0 0 0] [ 0 -2.926 0 -2.926 0 0 0 0] [ -2.303 0 -2.926 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -19.7375: ( 0.1987, 0.0000) ( 0.0000, 0.1536) ( -0.2639, 0.0000) ( 0.0000, 0.1536) ( 0.9167, 0.0000) ( 0.0000, 0.0402) ( 0.0132, 0.0000) ( 0.0000, 0.0402) -15.5350: ( 0.7541, 0.0000) ( 0.0000, -0.0018) ( 0.2014, 0.0000) ( 0.0000, -0.0018) ( -0.1377, 0.0000) ( 0.0000, 0.3038) ( 0.4326, 0.0000) ( 0.0000, 0.3038) -14.0793: ( 0.1397, 0.0000) ( 0.0000, -0.3813) ( -0.3147, 0.0000) ( 0.0000, -0.3813) ( 0.0363, 0.0000) ( 0.0000, -0.4152) ( 0.4945, 0.0000) ( 0.0000, -0.4152) -12.9203: ( 0.0000, 0.0000) ( -0.4385, 0.0000) ( 0.0000, 0.0000) ( 0.4385, 0.0000) ( 0.0000, 0.0000) ( 0.5548, 0.0000) ( 0.0000, 0.0000) ( -0.5548, 0.0000) -4.3518: ( -0.5618, 0.0000) ( 0.0000, -0.1343) ( 0.4131, 0.0000) ( 0.0000, -0.1343) ( 0.2584, 0.0000) ( 0.0000, 0.2181) ( 0.5618, 0.0000) ( 0.0000, 0.2181) -1.9761: ( 0.2352, 0.0000) ( 0.0000, -0.2918) ( 0.6929, 0.0000) ( 0.0000, -0.2918) ( 0.2678, 0.0000) ( 0.0000, -0.1799) ( -0.3973, 0.0000) ( 0.0000, -0.1799) 0.1103: ( 0.0000, 0.0000) ( -0.5548, 0.0000) ( 0.0000, 0.0000) ( 0.5548, 0.0000) ( 0.0000, 0.0000) ( -0.4385, 0.0000) ( 0.0000, 0.0000) ( 0.4385, 0.0000) 1.3596: ( 0.0000, -0.0363) ( 0.4773, 0.0000) ( 0.0000, -0.3741) ( 0.4773, 0.0000) ( 0.0000, 0.0301) ( -0.3921, 0.0000) ( 0.0000, -0.3077) ( -0.3921, 0.0000) Molecular orbitals: E( 0)=-19.7375: +0.20[3sGa0]+0.15[3pyGa0]-0.26[3pzGa0]+0.15[3pxGa0]+0.92[3sAs1]+0.04[3pyAs1]+0.01[3pzAs1]+0.04[3pxAs1] E( 1)=-15.5350: +0.75[3sGa0]+0.20[3pzGa0]-0.14[3sAs1]-0.30[3pyAs1]+0.43[3pzAs1]-0.30[3pxAs1] E( 2)=-14.0793: +0.14[3sGa0]+0.38[3pyGa0]-0.31[3pzGa0]+0.38[3pxGa0]+0.04[3sAs1]+0.42[3pyAs1]+0.49[3pzAs1]+0.42[3pxAs1] E( 3)=-12.9203: -0.44[3pyGa0]+0.44[3pxGa0]+0.55[3pyAs1]-0.55[3pxAs1] E( 4)= -4.3518: -0.56[3sGa0]-0.13[3pyGa0]+0.41[3pzGa0]-0.13[3pxGa0]+0.26[3sAs1]+0.22[3pyAs1]+0.56[3pzAs1]+0.22[3pxAs1] E( 5)= -1.9761: +0.24[3sGa0]+0.29[3pyGa0]+0.69[3pzGa0]+0.29[3pxGa0]+0.27[3sAs1]-0.18[3pyAs1]-0.40[3pzAs1]-0.18[3pxAs1] E( 6)= 0.1103: -0.55[3pyGa0]+0.55[3pxGa0]-0.44[3pyAs1]+0.44[3pxAs1] E( 7)= 1.3596: -0.04[3sGa0]+0.48[3pyGa0]-0.37[3pzGa0]+0.48[3pxGa0]-0.03[3sAs1]-0.39[3pyAs1]+0.31[3pzAs1]-0.39[3pxAs1] #================================================ # k = (0.6, 0.3, 0.3): - #================================================ HijR(0.6,0.3,0.3)= [ -11.37 0 0 0 -2.592 0 -3.726 0] [ 0 -4.9 0 0 0 0.9997 0 -4.735] [ 0 0 -4.9 0 3.726 0 0.9997 0] [ 0 0 0 -4.9 0 -4.735 0 0.9997] [ -2.592 0 3.726 0 -17.33 0 0 0] [ 0 0.9997 0 -4.735 0 -7.91 0 0] [ -3.726 0 0.9997 0 0 0 -7.91 0] [ 0 -4.735 0 0.9997 0 0 0 -7.91] HijI(0.6,0.3,0.3)= [ 0 0 0 0 0 2.707 0 2.707] [ 0 0 0 0 -2.707 0 3.44 0] [ 0 0 0 0 0 3.44 0 3.44] [ 0 0 0 0 -2.707 0 3.44 0] [ 0 2.707 0 2.707 0 0 0 0] [ -2.707 0 -3.44 0 0 0 0 0] [ 0 -3.44 0 -3.44 0 0 0 0] [ -2.707 0 -3.44 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.0811: ( 0.3148, 0.0000) ( 0.0000, 0.1731) ( -0.1881, 0.0000) ( 0.0000, 0.1731) ( 0.8920, 0.0000) ( 0.0000, 0.0700) ( 0.0140, 0.0000) ( 0.0000, 0.0700) -15.2829: ( 0.6866, 0.0000) ( 0.0000, -0.0427) ( 0.2907, 0.0000) ( 0.0000, -0.0427) ( -0.2274, 0.0000) ( 0.0000, 0.3661) ( 0.3473, 0.0000) ( 0.0000, 0.3661) -13.8340: ( 0.1855, 0.0000) ( 0.0000, -0.3578) ( -0.3493, 0.0000) ( 0.0000, -0.3578) ( 0.0444, 0.0000) ( 0.0000, -0.3436) ( 0.5911, 0.0000) ( 0.0000, -0.3436) -12.3334: ( 0.0000, 0.0000) ( -0.4319, 0.0000) ( 0.0000, 0.0000) ( 0.4319, 0.0000) ( 0.0000, 0.0000) ( 0.5599, 0.0000) ( 0.0000, 0.0000) ( -0.5599, 0.0000) -4.7581: ( 0.5841, 0.0000) ( 0.0000, 0.1536) ( -0.4157, 0.0000) ( 0.0000, 0.1536) ( -0.3097, 0.0000) ( 0.0000, -0.2299) ( -0.4870, 0.0000) ( 0.0000, -0.2299) -1.5937: ( 0.2238, 0.0000) ( 0.0000, -0.3401) ( 0.6264, 0.0000) ( 0.0000, -0.3401) ( 0.2285, 0.0000) ( 0.0000, -0.2359) ( -0.4033, 0.0000) ( 0.0000, -0.2359) -0.4766: ( 0.0000, 0.0000) ( -0.5599, 0.0000) ( 0.0000, 0.0000) ( 0.5599, 0.0000) ( 0.0000, 0.0000) ( -0.4319, 0.0000) ( 0.0000, 0.0000) ( 0.4319, 0.0000) 1.2298: ( 0.0000, -0.0615) ( 0.4483, 0.0000) ( 0.0000, -0.4392) ( 0.4483, 0.0000) ( 0.0000, 0.0512) ( -0.3667, 0.0000) ( 0.0000, -0.3604) ( -0.3667, 0.0000) Molecular orbitals: E( 0)=-20.0811: +0.31[3sGa0]+0.17[3pyGa0]-0.19[3pzGa0]+0.17[3pxGa0]+0.89[3sAs1]+0.07[3pyAs1]+0.01[3pzAs1]+0.07[3pxAs1] E( 1)=-15.2829: +0.69[3sGa0]-0.04[3pyGa0]+0.29[3pzGa0]-0.04[3pxGa0]-0.23[3sAs1]-0.37[3pyAs1]+0.35[3pzAs1]-0.37[3pxAs1] E( 2)=-13.8340: +0.19[3sGa0]+0.36[3pyGa0]-0.35[3pzGa0]+0.36[3pxGa0]+0.04[3sAs1]+0.34[3pyAs1]+0.59[3pzAs1]+0.34[3pxAs1] E( 3)=-12.3334: -0.43[3pyGa0]+0.43[3pxGa0]+0.56[3pyAs1]-0.56[3pxAs1] E( 4)= -4.7581: +0.58[3sGa0]+0.15[3pyGa0]-0.42[3pzGa0]+0.15[3pxGa0]-0.31[3sAs1]-0.23[3pyAs1]-0.49[3pzAs1]-0.23[3pxAs1] E( 5)= -1.5937: +0.22[3sGa0]+0.34[3pyGa0]+0.63[3pzGa0]+0.34[3pxGa0]+0.23[3sAs1]-0.24[3pyAs1]-0.40[3pzAs1]-0.24[3pxAs1] E( 6)= -0.4766: -0.56[3pyGa0]+0.56[3pxGa0]-0.43[3pyAs1]+0.43[3pxAs1] E( 7)= 1.2298: -0.06[3sGa0]+0.45[3pyGa0]-0.44[3pzGa0]+0.45[3pxGa0]-0.05[3sAs1]-0.37[3pyAs1]+0.36[3pzAs1]-0.37[3pxAs1] #================================================ # k = (0.5, 0.25, 0.25): - #================================================ HijR(0.5,0.25,0.25)= [ -11.37 0 0 0 -3.751 0 -2.846 0] [ 0 -4.9 0 0 0 1.447 0 -3.617] [ 0 0 -4.9 0 2.846 0 1.447 0] [ 0 0 0 -4.9 0 -3.617 0 1.447] [ -3.751 0 2.846 0 -17.33 0 0 0] [ 0 1.447 0 -3.617 0 -7.91 0 0] [ -2.846 0 1.447 0 0 0 -7.91 0] [ 0 -3.617 0 1.447 0 0 0 -7.91] HijI(0.5,0.25,0.25)= [ 0 0 0 0 0 2.846 0 2.846] [ 0 0 0 0 -2.846 0 3.617 0] [ 0 0 0 0 0 3.617 0 3.617] [ 0 0 0 0 -2.846 0 3.617 0] [ 0 2.846 0 2.846 0 0 0 0] [ -2.846 0 -3.617 0 0 0 0 0] [ 0 -3.617 0 -3.617 0 0 0 0] [ -2.846 0 -3.617 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -20.5864: ( 0.4087, 0.0000) ( 0.0000, 0.1666) ( -0.1179, 0.0000) ( 0.0000, 0.1666) ( 0.8651, 0.0000) ( 0.0000, 0.0866) ( 0.0102, 0.0000) ( 0.0000, 0.0866) -14.7135: ( 0.6115, 0.0000) ( 0.0000, -0.1026) ( 0.3364, 0.0000) ( 0.0000, -0.1026) ( -0.2875, 0.0000) ( 0.0000, 0.4019) ( 0.2934, 0.0000) ( 0.0000, 0.4019) -13.3248: ( 0.1835, 0.0000) ( 0.0000, -0.3395) ( -0.3761, 0.0000) ( 0.0000, -0.3395) ( 0.0434, 0.0000) ( 0.0000, -0.2909) ( 0.6505, 0.0000) ( 0.0000, -0.2909) -11.6875: ( 0.0000, 0.0000) ( 0.4228, 0.0000) ( 0.0000, 0.0000) ( -0.4228, 0.0000) ( 0.0000, 0.0000) ( -0.5668, 0.0000) ( 0.0000, 0.0000) ( 0.5668, 0.0000) -5.0882: ( 0.6162, 0.0000) ( 0.0000, 0.1552) ( -0.3951, 0.0000) ( 0.0000, 0.1552) ( -0.3528, 0.0000) ( 0.0000, -0.2344) ( -0.4263, 0.0000) ( 0.0000, -0.2344) -1.4111: ( 0.1955, 0.0000) ( 0.0000, -0.3825) ( 0.5748, 0.0000) ( 0.0000, -0.3825) ( 0.1935, 0.0000) ( 0.0000, -0.2778) ( -0.3834, 0.0000) ( 0.0000, -0.2778) -1.1225: ( 0.0000, 0.0000) ( 0.5668, 0.0000) ( 0.0000, 0.0000) ( -0.5668, 0.0000) ( 0.0000, 0.0000) ( 0.4228, 0.0000) ( 0.0000, 0.0000) ( -0.4228, 0.0000) 0.8039: ( 0.0861, 0.0000) ( 0.0000, 0.4196) ( 0.4949, 0.0000) ( 0.0000, 0.4196) ( -0.0718, 0.0000) ( 0.0000, -0.3380) ( 0.4023, 0.0000) ( 0.0000, -0.3380) Molecular orbitals: E( 0)=-20.5864: +0.41[3sGa0]-0.17[3pyGa0]-0.12[3pzGa0]-0.17[3pxGa0]+0.87[3sAs1]+0.09[3pyAs1]+0.01[3pzAs1]+0.09[3pxAs1] E( 1)=-14.7135: +0.61[3sGa0]-0.10[3pyGa0]+0.34[3pzGa0]-0.10[3pxGa0]-0.29[3sAs1]-0.40[3pyAs1]+0.29[3pzAs1]-0.40[3pxAs1] E( 2)=-13.3248: +0.18[3sGa0]+0.34[3pyGa0]-0.38[3pzGa0]+0.34[3pxGa0]+0.04[3sAs1]+0.29[3pyAs1]+0.65[3pzAs1]+0.29[3pxAs1] E( 3)=-11.6875: +0.42[3pyGa0]-0.42[3pxGa0]-0.57[3pyAs1]+0.57[3pxAs1] E( 4)= -5.0882: +0.62[3sGa0]+0.16[3pyGa0]-0.40[3pzGa0]+0.16[3pxGa0]-0.35[3sAs1]-0.23[3pyAs1]-0.43[3pzAs1]-0.23[3pxAs1] E( 5)= -1.4111: +0.20[3sGa0]+0.38[3pyGa0]+0.57[3pzGa0]+0.38[3pxGa0]+0.19[3sAs1]+0.28[3pyAs1]-0.38[3pzAs1]+0.28[3pxAs1] E( 6)= -1.1225: +0.57[3pyGa0]-0.57[3pxGa0]+0.42[3pyAs1]-0.42[3pxAs1] E( 7)= 0.8039: +0.09[3sGa0]-0.42[3pyGa0]+0.49[3pzGa0]-0.42[3pxGa0]-0.07[3sAs1]+0.34[3pyAs1]+0.40[3pzAs1]+0.34[3pxAs1] #================================================ # k = (0.4, 0.2, 0.2): - #================================================ HijR(0.4,0.2,0.2)= [ -11.37 0 0 0 -4.91 0 -1.967 0] [ 0 -4.9 0 0 0 1.894 0 -2.499] [ 0 0 -4.9 0 1.967 0 1.894 0] [ 0 0 0 -4.9 0 -2.499 0 1.894] [ -4.91 0 1.967 0 -17.33 0 0 0] [ 0 1.894 0 -2.499 0 -7.91 0 0] [ -1.967 0 1.894 0 0 0 -7.91 0] [ 0 -2.499 0 1.894 0 0 0 -7.91] HijI(0.4,0.2,0.2)= [ 0 0 0 0 0 2.707 0 2.707] [ 0 0 0 0 -2.707 0 3.44 0] [ 0 0 0 0 0 3.44 0 3.44] [ 0 0 0 0 -2.707 0 3.44 0] [ 0 2.707 0 2.707 0 0 0 0] [ -2.707 0 -3.44 0 0 0 0 0] [ 0 -3.44 0 -3.44 0 0 0 0] [ -2.707 0 -3.44 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -21.1481: ( 0.4735, 0.0000) ( 0.0000, 0.1430) ( -0.0666, 0.0000) ( 0.0000, 0.1430) ( 0.8459, 0.0000) ( 0.0000, 0.0861) ( 0.0056, 0.0000) ( 0.0000, 0.0861) -13.8274: ( 0.5406, 0.0000) ( 0.0000, -0.1653) ( 0.3443, 0.0000) ( 0.0000, -0.1653) ( -0.3089, 0.0000) ( 0.0000, 0.4305) ( 0.2616, 0.0000) ( 0.0000, 0.4305) -12.5896: ( 0.1513, 0.0000) ( 0.0000, -0.3174) ( -0.4061, 0.0000) ( 0.0000, -0.3174) ( 0.0373, 0.0000) ( 0.0000, -0.2520) ( 0.6945, 0.0000) ( 0.0000, -0.2520) -11.0486: ( 0.0000, 0.0000) ( 0.4111, 0.0000) ( 0.0000, 0.0000) ( -0.4111, 0.0000) ( 0.0000, 0.0000) ( -0.5753, 0.0000) ( 0.0000, 0.0000) ( 0.5753, 0.0000) -5.3331: ( 0.6513, 0.0000) ( 0.0000, 0.1475) ( -0.3613, 0.0000) ( 0.0000, 0.1475) ( -0.3923, 0.0000) ( 0.0000, -0.2364) ( -0.3689, 0.0000) ( 0.0000, -0.2364) -1.7614: ( 0.0000, 0.0000) ( 0.5753, 0.0000) ( 0.0000, 0.0000) ( -0.5753, 0.0000) ( 0.0000, 0.0000) ( 0.4111, 0.0000) ( 0.0000, 0.0000) ( -0.4111, 0.0000) -1.4970: ( 0.1594, 0.0000) ( 0.0000, -0.4226) ( 0.5280, 0.0000) ( 0.0000, -0.4226) ( 0.1607, 0.0000) ( 0.0000, -0.3106) ( -0.3463, 0.0000) ( 0.0000, -0.3106) 0.0752: ( 0.1054, 0.0000) ( 0.0000, 0.3888) ( 0.5503, 0.0000) ( 0.0000, 0.3888) ( -0.0885, 0.0000) ( 0.0000, -0.3023) ( 0.4395, 0.0000) ( 0.0000, -0.3023) Molecular orbitals: E( 0)=-21.1481: +0.47[3sGa0]-0.14[3pyGa0]-0.07[3pzGa0]-0.14[3pxGa0]+0.85[3sAs1]+0.09[3pyAs1]+0.09[3pxAs1] E( 1)=-13.8274: +0.54[3sGa0]-0.17[3pyGa0]+0.34[3pzGa0]-0.17[3pxGa0]-0.31[3sAs1]-0.43[3pyAs1]+0.26[3pzAs1]-0.43[3pxAs1] E( 2)=-12.5896: +0.15[3sGa0]+0.32[3pyGa0]-0.41[3pzGa0]+0.32[3pxGa0]+0.04[3sAs1]+0.25[3pyAs1]+0.69[3pzAs1]+0.25[3pxAs1] E( 3)=-11.0486: +0.41[3pyGa0]-0.41[3pxGa0]-0.58[3pyAs1]+0.58[3pxAs1] E( 4)= -5.3331: +0.65[3sGa0]+0.15[3pyGa0]-0.36[3pzGa0]+0.15[3pxGa0]-0.39[3sAs1]-0.24[3pyAs1]-0.37[3pzAs1]-0.24[3pxAs1] E( 5)= -1.7614: +0.58[3pyGa0]-0.58[3pxGa0]+0.41[3pyAs1]-0.41[3pxAs1] E( 6)= -1.4970: +0.16[3sGa0]+0.42[3pyGa0]+0.53[3pzGa0]+0.42[3pxGa0]+0.16[3sAs1]+0.31[3pyAs1]-0.35[3pzAs1]+0.31[3pxAs1] E( 7)= 0.0752: +0.11[3sGa0]-0.39[3pyGa0]+0.55[3pzGa0]-0.39[3pxGa0]-0.09[3sAs1]-0.30[3pyAs1]+0.44[3pzAs1]-0.30[3pxAs1] #================================================ # k = (0.3, 0.15, 0.15): - #================================================ HijR(0.3,0.15,0.15)= [ -11.37 0 0 0 -5.955 0 -1.173 0] [ 0 -4.9 0 0 0 2.297 0 -1.491] [ 0 0 -4.9 0 1.173 0 2.297 0] [ 0 0 0 -4.9 0 -1.491 0 2.297] [ -5.955 0 1.173 0 -17.33 0 0 0] [ 0 2.297 0 -1.491 0 -7.91 0 0] [ -1.173 0 2.297 0 0 0 -7.91 0] [ 0 -1.491 0 2.297 0 0 0 -7.91] HijI(0.3,0.15,0.15)= [ 0 0 0 0 0 2.303 0 2.303] [ 0 0 0 0 -2.303 0 2.926 0] [ 0 0 0 0 0 2.926 0 2.926] [ 0 0 0 0 -2.303 0 2.926 0] [ 0 2.303 0 2.303 0 0 0 0] [ -2.303 0 -2.926 0 0 0 0 0] [ 0 -2.926 0 -2.926 0 0 0 0] [ -2.303 0 -2.926 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -21.6664: ( 0.5159, 0.0000) ( 0.0000, 0.1108) ( -0.0334, 0.0000) ( 0.0000, 0.1108) ( 0.8352, 0.0000) ( 0.0000, 0.0728) ( 0.0024, 0.0000) ( 0.0000, 0.0728) -12.6907: ( 0.4709, 0.0000) ( 0.0000, -0.2249) ( 0.3229, 0.0000) ( 0.0000, -0.2249) ( -0.2995, 0.0000) ( 0.0000, 0.4624) ( 0.2357, 0.0000) ( 0.0000, 0.4624) -11.6927: ( 0.1053, 0.0000) ( 0.0000, -0.2822) ( -0.4399, 0.0000) ( 0.0000, -0.2822) ( 0.0277, 0.0000) ( 0.0000, -0.2160) ( 0.7363, 0.0000) ( 0.0000, -0.2160) -10.4810: ( 0.0000, 0.0000) ( -0.3971, 0.0000) ( 0.0000, 0.0000) ( 0.3971, 0.0000) ( 0.0000, 0.0000) ( 0.5851, 0.0000) ( 0.0000, 0.0000) ( -0.5851, 0.0000) -5.5267: ( 0.6889, 0.0000) ( 0.0000, 0.1364) ( -0.3101, 0.0000) ( 0.0000, 0.1364) ( -0.4316, 0.0000) ( 0.0000, -0.2387) ( -0.3031, 0.0000) ( 0.0000, -0.2387) -2.3290: ( 0.0000, 0.0000) ( 0.5851, 0.0000) ( 0.0000, 0.0000) ( -0.5851, 0.0000) ( 0.0000, 0.0000) ( 0.3971, 0.0000) ( 0.0000, 0.0000) ( -0.3971, 0.0000) -1.8475: ( 0.1182, 0.0000) ( 0.0000, -0.4640) ( 0.4773, 0.0000) ( 0.0000, -0.4640) ( 0.1287, 0.0000) ( 0.0000, -0.3369) ( -0.2899, 0.0000) ( 0.0000, -0.3369) -0.8960: ( 0.1119, 0.0000) ( 0.0000, 0.3516) ( 0.6141, 0.0000) ( 0.0000, 0.3516) ( -0.0952, 0.0000) ( 0.0000, -0.2525) ( 0.4758, 0.0000) ( 0.0000, -0.2525) Molecular orbitals: E( 0)=-21.6664: +0.52[3sGa0]-0.11[3pyGa0]-0.03[3pzGa0]-0.11[3pxGa0]+0.84[3sAs1]+0.07[3pyAs1]+0.07[3pxAs1] E( 1)=-12.6907: +0.47[3sGa0]-0.22[3pyGa0]+0.32[3pzGa0]-0.22[3pxGa0]-0.30[3sAs1]-0.46[3pyAs1]+0.24[3pzAs1]-0.46[3pxAs1] E( 2)=-11.6927: +0.11[3sGa0]-0.28[3pyGa0]-0.44[3pzGa0]-0.28[3pxGa0]+0.03[3sAs1]+0.22[3pyAs1]+0.74[3pzAs1]+0.22[3pxAs1] E( 3)=-10.4810: -0.40[3pyGa0]+0.40[3pxGa0]+0.59[3pyAs1]-0.59[3pxAs1] E( 4)= -5.5267: +0.69[3sGa0]+0.14[3pyGa0]-0.31[3pzGa0]+0.14[3pxGa0]-0.43[3sAs1]-0.24[3pyAs1]-0.30[3pzAs1]-0.24[3pxAs1] E( 5)= -2.3290: +0.59[3pyGa0]-0.59[3pxGa0]+0.40[3pyAs1]-0.40[3pxAs1] E( 6)= -1.8475: +0.12[3sGa0]+0.46[3pyGa0]+0.48[3pzGa0]+0.46[3pxGa0]+0.13[3sAs1]+0.34[3pyAs1]-0.29[3pzAs1]+0.34[3pxAs1] E( 7)= -0.8960: +0.11[3sGa0]-0.35[3pyGa0]+0.61[3pzGa0]-0.35[3pxGa0]-0.10[3sAs1]-0.25[3pyAs1]+0.48[3pzAs1]-0.25[3pxAs1] #================================================ # k = (0.2, 0.1, 0.1): - #================================================ HijR(0.2,0.1,0.1)= [ -11.37 0 0 0 -6.785 0 -0.5436 0] [ 0 -4.9 0 0 0 2.617 0 -0.6908] [ 0 0 -4.9 0 0.5436 0 2.617 0] [ 0 0 0 -4.9 0 -0.6908 0 2.617] [ -6.785 0 0.5436 0 -17.33 0 0 0] [ 0 2.617 0 -0.6908 0 -7.91 0 0] [ -0.5436 0 2.617 0 0 0 -7.91 0] [ 0 -0.6908 0 2.617 0 0 0 -7.91] HijI(0.2,0.1,0.1)= [ 0 0 0 0 0 1.673 0 1.673] [ 0 0 0 0 -1.673 0 2.126 0] [ 0 0 0 0 0 2.126 0 2.126] [ 0 0 0 0 -1.673 0 2.126 0] [ 0 1.673 0 1.673 0 0 0 0] [ -1.673 0 -2.126 0 0 0 0 0] [ 0 -2.126 0 -2.126 0 0 0 0] [ -1.673 0 -2.126 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -22.0746: ( 0.5424, 0.0000) ( 0.0000, 0.0749) ( -0.0136, 0.0000) ( 0.0000, 0.0749) ( 0.8301, 0.0000) ( 0.0000, 0.0518) ( 0.0008, 0.0000) ( 0.0000, 0.0518) -11.4163: ( 0.0000, -0.3888) ( -0.2814, 0.0000) ( 0.0000, -0.2709) ( -0.2814, 0.0000) ( 0.0000, 0.2620) ( 0.5044, 0.0000) ( 0.0000, -0.1993) ( 0.5044, 0.0000) -10.7532: ( 0.0570, 0.0000) ( 0.0000, -0.2239) ( -0.4749, 0.0000) ( 0.0000, -0.2239) ( 0.0159, 0.0000) ( 0.0000, -0.1699) ( 0.7829, 0.0000) ( 0.0000, -0.1699) -10.0392: ( 0.0000, 0.0000) ( 0.3827, 0.0000) ( 0.0000, 0.0000) ( -0.3827, 0.0000) ( 0.0000, 0.0000) ( -0.5946, 0.0000) ( 0.0000, 0.0000) ( 0.5946, 0.0000) -5.7400: ( 0.7332, 0.0000) ( 0.0000, 0.1244) ( -0.2245, 0.0000) ( 0.0000, 0.1244) ( -0.4757, 0.0000) ( 0.0000, -0.2349) ( -0.2107, 0.0000) ( 0.0000, -0.2349) -2.7708: ( 0.0000, 0.0000) ( -0.5946, 0.0000) ( 0.0000, 0.0000) ( 0.5946, 0.0000) ( 0.0000, 0.0000) ( -0.3827, 0.0000) ( 0.0000, 0.0000) ( 0.3827, 0.0000) -2.3794: ( 0.0000, 0.0728) ( 0.5105, 0.0000) ( 0.0000, 0.4086) ( 0.5105, 0.0000) ( 0.0000, 0.0961) ( 0.3569, 0.0000) ( 0.0000, -0.2062) ( 0.3569, 0.0000) -1.9564: ( 0.0920, 0.0000) ( 0.0000, 0.2983) ( 0.6953, 0.0000) ( 0.0000, 0.2983) ( -0.0810, 0.0000) ( 0.0000, -0.1776) ( 0.5103, 0.0000) ( 0.0000, -0.1776) Molecular orbitals: E( 0)=-22.0746: +0.54[3sGa0]-0.07[3pyGa0]-0.01[3pzGa0]-0.07[3pxGa0]+0.83[3sAs1]+0.05[3pyAs1]+0.05[3pxAs1] E( 1)=-11.4163: -0.39[3sGa0]-0.28[3pyGa0]+0.27[3pzGa0]-0.28[3pxGa0]+0.26[3sAs1]+0.50[3pyAs1]-0.20[3pzAs1]+0.50[3pxAs1] E( 2)=-10.7532: +0.06[3sGa0]-0.22[3pyGa0]-0.47[3pzGa0]-0.22[3pxGa0]+0.02[3sAs1]+0.17[3pyAs1]+0.78[3pzAs1]+0.17[3pxAs1] E( 3)=-10.0392: +0.38[3pyGa0]-0.38[3pxGa0]-0.59[3pyAs1]+0.59[3pxAs1] E( 4)= -5.7400: +0.73[3sGa0]+0.12[3pyGa0]-0.22[3pzGa0]+0.12[3pxGa0]-0.48[3sAs1]-0.23[3pyAs1]-0.21[3pzAs1]-0.23[3pxAs1] E( 5)= -2.7708: -0.59[3pyGa0]+0.59[3pxGa0]-0.38[3pyAs1]+0.38[3pxAs1] E( 6)= -2.3794: +0.07[3sGa0]+0.51[3pyGa0]+0.41[3pzGa0]+0.51[3pxGa0]+0.10[3sAs1]+0.36[3pyAs1]+0.21[3pzAs1]+0.36[3pxAs1] E( 7)= -1.9564: +0.09[3sGa0]-0.30[3pyGa0]+0.70[3pzGa0]-0.30[3pxGa0]-0.08[3sAs1]-0.18[3pyAs1]+0.51[3pzAs1]-0.18[3pxAs1] #================================================ # k = (0.1, 0.05, 0.05): - #================================================ HijR(0.1,0.05,0.05)= [ -11.37 0 0 0 -7.318 0 -0.1393 0] [ 0 -4.9 0 0 0 2.823 0 -0.177] [ 0 0 -4.9 0 0.1393 0 2.823 0] [ 0 0 0 -4.9 0 -0.177 0 2.823] [ -7.318 0 0.1393 0 -17.33 0 0 0] [ 0 2.823 0 -0.177 0 -7.91 0 0] [ -0.1393 0 2.823 0 0 0 -7.91 0] [ 0 -0.177 0 2.823 0 0 0 -7.91] HijI(0.1,0.05,0.05)= [ 0 0 0 0 0 0.8795 0 0.8795] [ 0 0 0 0 -0.8795 0 1.118 0] [ 0 0 0 0 0 1.118 0 1.118] [ 0 0 0 0 -0.8795 0 1.118 0] [ 0 0.8795 0 0.8795 0 0 0 0] [ -0.8795 0 -1.118 0 0 0 0 0] [ 0 -1.118 0 -1.118 0 0 0 0] [ -0.8795 0 -1.118 0 0 0 0 0] E (eV): Cij 0:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -22.3334: ( 0.5570, 0.0000) ( 0.0000, 0.0377) ( -0.0032, 0.0000) ( 0.0000, 0.0377) ( 0.8280, 0.0000) ( 0.0000, 0.0268) ( 0.0002, 0.0000) ( 0.0000, 0.0268) -10.2307: ( 0.0000, -0.2560) ( -0.3354, 0.0000) ( 0.0000, -0.1718) ( -0.3354, 0.0000) ( 0.0000, 0.1774) ( 0.5620, 0.0000) ( 0.0000, -0.1295) ( 0.5620, 0.0000) -9.9804: ( 0.0168, 0.0000) ( 0.0000, -0.1303) ( -0.5055, 0.0000) ( 0.0000, -0.1303) ( 0.0049, 0.0000) ( 0.0000, -0.0993) ( 0.8310, 0.0000) ( 0.0000, -0.0993) -9.7611: ( 0.0000, 0.0000) ( 0.3713, 0.0000) ( 0.0000, 0.0000) ( -0.3713, 0.0000) ( 0.0000, 0.0000) ( -0.6018, 0.0000) ( 0.0000, 0.0000) ( 0.6018, 0.0000) -6.0513: ( 0.7885, 0.0000) ( 0.0000, 0.0956) ( -0.0905, 0.0000) ( 0.0000, 0.0956) ( -0.5277, 0.0000) ( 0.0000, -0.1826) ( -0.0816, 0.0000) ( 0.0000, -0.1826) -3.0489: ( 0.0000, 0.0000) ( 0.6018, 0.0000) ( 0.0000, 0.0000) ( -0.6018, 0.0000) ( 0.0000, 0.0000) ( 0.3713, 0.0000) ( 0.0000, 0.0000) ( -0.3713, 0.0000) -2.9072: ( 0.0000, 0.0282) ( 0.5653, 0.0000) ( 0.0000, 0.2810) ( 0.5653, 0.0000) ( 0.0000, 0.0574) ( 0.3667, 0.0000) ( 0.0000, -0.0948) ( 0.3667, 0.0000) -2.8170: ( 0.0376, 0.0000) ( 0.0000, 0.2011) ( 0.7923, 0.0000) ( 0.0000, 0.2011) ( -0.0357, 0.0000) ( 0.0000, -0.0759) ( 0.5264, 0.0000) ( 0.0000, -0.0759) Molecular orbitals: E( 0)=-22.3334: +0.56[3sGa0]-0.04[3pyGa0]-0.04[3pxGa0]+0.83[3sAs1]+0.03[3pyAs1]+0.03[3pxAs1] E( 1)=-10.2307: -0.26[3sGa0]-0.34[3pyGa0]+0.17[3pzGa0]-0.34[3pxGa0]+0.18[3sAs1]+0.56[3pyAs1]-0.13[3pzAs1]+0.56[3pxAs1] E( 2)= -9.9804: +0.02[3sGa0]-0.13[3pyGa0]-0.51[3pzGa0]-0.13[3pxGa0]+0.10[3pyAs1]+0.83[3pzAs1]+0.10[3pxAs1] E( 3)= -9.7611: +0.37[3pyGa0]-0.37[3pxGa0]-0.60[3pyAs1]+0.60[3pxAs1] E( 4)= -6.0513: +0.79[3sGa0]+0.10[3pyGa0]-0.09[3pzGa0]+0.10[3pxGa0]-0.53[3sAs1]+0.18[3pyAs1]-0.08[3pzAs1]+0.18[3pxAs1] E( 5)= -3.0489: +0.60[3pyGa0]-0.60[3pxGa0]+0.37[3pyAs1]-0.37[3pxAs1] E( 6)= -2.9072: +0.03[3sGa0]+0.57[3pyGa0]+0.28[3pzGa0]+0.57[3pxGa0]-0.06[3sAs1]+0.37[3pyAs1]+0.09[3pzAs1]+0.37[3pxAs1] E( 7)= -2.8170: +0.04[3sGa0]-0.20[3pyGa0]+0.79[3pzGa0]-0.20[3pxGa0]-0.04[3sAs1]-0.08[3pyAs1]+0.53[3pzAs1]-0.08[3pxAs1] #================================================ # k = (0.000000, 0.000000, 0.000000): - #================================================ HijR(0.000000,0.000000,0.000000)= [ -11.37 0 0 0 -7.502 0 0 0] [ 0 -4.9 0 0 0 2.893 0 0] [ 0 0 -4.9 0 0 0 2.893 0] [ 0 0 0 -4.9 0 0 0 2.893] [ -7.502 0 0 0 -17.33 0 0 0] [ 0 2.893 0 0 0 -7.91 0 0] [ 0 0 2.893 0 0 0 -7.91 0] [ 0 0 0 2.893 0 0 0 -7.91] 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:Ga3s 0:Ga3py 0:Ga3pz 0:Ga3px 1:As3s 1:As3py 1:As3pz 1:As3px -22.4218: ( 0.5616, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.8274, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) -9.6665: ( 0.0000, 0.0000) ( 0.2046, 0.0000) ( 0.2191, 0.0000) ( -0.4236, 0.0000) ( 0.0000, 0.0000) ( -0.3371, 0.0000) ( -0.3609, 0.0000) ( 0.6977, 0.0000) -9.6665: ( 0.0000, 0.0000) ( -0.3711, 0.0000) ( 0.3626, 0.0000) ( 0.0083, 0.0000) ( 0.0000, 0.0000) ( 0.6114, 0.0000) ( -0.5973, 0.0000) ( -0.0137, 0.0000) -9.6665: ( 0.0000, 0.0000) ( -0.2996, 0.0000) ( -0.2995, 0.0000) ( -0.2997, 0.0000) ( 0.0000, 0.0000) ( 0.4935, 0.0000) ( 0.4934, 0.0000) ( 0.4937, 0.0000) -6.2782: ( 0.8274, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( -0.5616, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) ( 0.0000, 0.0000) -3.1435: ( 0.0000, 0.0000) ( 0.4935, 0.0000) ( 0.4934, 0.0000) ( 0.4937, 0.0000) ( 0.0000, 0.0000) ( 0.2996, 0.0000) ( 0.2995, 0.0000) ( 0.2997, 0.0000) -3.1435: ( 0.0000, 0.0000) ( -0.1679, 0.0000) ( -0.5029, 0.0000) ( 0.6706, 0.0000) ( 0.0000, 0.0000) ( -0.1019, 0.0000) ( -0.3053, 0.0000) ( 0.4071, 0.0000) -3.1435: ( 0.0000, 0.0000) ( 0.6754, 0.0000) ( -0.4862, 0.0000) ( -0.1955, 0.0000) ( 0.0000, 0.0000) ( 0.4100, 0.0000) ( -0.2951, 0.0000) ( -0.1187, 0.0000) Molecular orbitals: E( 0)=-22.4218: +0.56[3sGa0]+0.83[3sAs1] E( 1)= -9.6665: +0.20[3pyGa0]+0.22[3pzGa0]-0.42[3pxGa0]-0.34[3pyAs1]-0.36[3pzAs1]+0.70[3pxAs1] E( 2)= -9.6665: -0.37[3pyGa0]+0.36[3pzGa0]+0.61[3pyAs1]-0.60[3pzAs1]-0.01[3pxAs1] E( 3)= -9.6665: -0.30[3pyGa0]-0.30[3pzGa0]-0.30[3pxGa0]+0.49[3pyAs1]+0.49[3pzAs1]+0.49[3pxAs1] E( 4)= -6.2782: +0.83[3sGa0]-0.56[3sAs1] E( 5)= -3.1435: +0.49[3pyGa0]+0.49[3pzGa0]+0.49[3pxGa0]+0.30[3pyAs1]+0.30[3pzAs1]+0.30[3pxAs1] E( 6)= -3.1435: -0.17[3pyGa0]-0.50[3pzGa0]+0.67[3pxGa0]-0.10[3pyAs1]-0.31[3pzAs1]+0.41[3pxAs1] E( 7)= -3.1435: +0.68[3pyGa0]-0.49[3pzGa0]-0.20[3pxGa0]+0.41[3pyAs1]-0.30[3pzAs1]-0.12[3pxAs1]