Si_00

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : spd (Weighted Löwdin)
• Autor : Daniel.G.Trabada
• method : charge_Sis150550p200550d000400 automatic generation
• cristal = dia
• E_min = -105.98
• a_min = 5.430 angs
• Bulk modulus = 95 GPa
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Si_01

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : sp
• Autor : Daniel.G.Trabada
• method : charge ns_0.54_rs_5.60_np_1.58_rp_6.40
• E_min = -212.09182 eV
• a_min = 5.43320 angs
• Bulk modulus = 109.07888 GPa
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Si_02

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd
• Autor : Daniel.G.Trabada
• method : charge ns_0.54_rs_5.60_np_1.58_rp_6.40_nd_0.75_np_6.00
• E_min = -214.22664 eV
• a_min = 5.43480 angs
• Bulk modulus = 99.61473 GPa
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Si_03

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd
• Autor : Daniel.G.Trabada
• method : charge ns_1.00_rs_6.00_np_1.75_rp_6.00_nd_0.00_rd_6.00
• E_min = -214.35225 eV
• a_min = 5.43719 angs
• Bulk modulus = 100.63140 GPa

Si_04

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : sp
• Autor : Daniel.G.Trabada
• method : charge ns_0.54_rs_5.60_np_1.48_rp_6.40
• E_min = -209.70576 eV
• a_min = 5.42950 angs
• Bulk modulus = 108.98990 GPa
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