O_00

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd (Löwdin)
• Autor : Daniel.G.Trabada
• method : charge_Os200400p390400d000400Id200400000 automatic generation
• cristal = sc
• E_min = -430.75
• a_min = 2.095 angs
• Bulk modulus = 108 GPa
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O_01

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : sp
• Autor : JI Mendieta-Moreno
• method : mix 1

O_02

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : sp
• Autor : JI Mendieta-Moreno
• method : mix 1.0