K_00

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : ss (Löwdin)
• Autor : Daniel.G.Trabada
• method : charge_Kss050900 automatic generation
• cristal = bcc
• E_min = -4.76
• a_min = 5.112 angs
• Bulk modulus = 6 GPa
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K_01

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : sp
• Autor : Daniel.G.Trabada
• method : charge rs_6.00_rp_6.00
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K_02

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : sp
• Autor : Daniel.G.Trabada
• method : charge ns_0.00_rs_7.00_np_6.00_rp_7.00
• E_min = -426.00659 eV
• a_min = 4.97959 angs
• Volumen = 61.73811 ang**3
• Bulk modulus = 10.27218 GPa
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K_03

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : sp
• Autor : Daniel.G.Trabada
• method : charge ns_0.00_rs_7.00_np_6.00_rp_7.00
• E_min = -436.68259 eV
• a_min = 4.94939 angs
• Volumen = 60.62163 ang**3
• Bulk modulus = 12.16570 GPa
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