S_00

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd (Löwdin)
• Autor : Daniel.G.Trabada
• method : charge_Ss200550p300550d000550Id200360000 automatic generation
• cristal = bcc
• E_min = -276.12
• a_min = 3.294 angs
• Bulk modulus = 68 GPa
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S_01

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd
• Autor : JI Mendieta-Moreno
• method : mix 0.7

S_02

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : spd
• Autor : JI Mendieta-Moreno
• method : mix 0.7