C_00

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd (Mulliken dipole)
• Autor : Daniel.G.Trabada
• method : charge_Cs200600p030600d000600ionPP31080 automatic generation
• cristal = dia
• E_min = -153.51
• a_min = 3.570 angs
• Bulk modulus = 441 GPa
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C_01

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : sp
• Autor : JI Mendieta-Moreno
• method : mix_0.4
• E_min = -306.98778 eV
• a(dia) = 3.63480 angs
• Bulk modulus = 441.22397 GPa

C_02

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : sp
• Autor : D. G. Trabada
• method : charge ns_0.95_rs_4.70_np_1.35_rp_5.10
• E_min = -306.65359 eV
• a_min = 3.60480 angs
• Bulk modulus = 488.51024 GPa

C_03

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd
• Autor : Daniel.G.Trabada
• method : charge ns_0.95_4.70_np_1.35_5.10_nd_0.50_4.0
• E_min = -308.44332 eV
• a_min = 3.56160 angs
• Bulk modulus = 420.01756 GPa

C_04

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : sp
• Autor : JI Mendieta-Moreno
• method : mix 0.4