Cu_00

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : spd (Weighted Löwdin)
• Autor : Daniel.G.Trabada
• method : charge_Cus000700p000700Ip100000450d900700 automatic generation
• cristal = fcc
• E_min = -1354.0
• a_min = 3.629 angs
• Bulk modulus = 147 GPa
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Cu_01

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : sd
• Autor : Daniel.G.Trabada
• method : charge ns_2.00_rs_4.60_nd_10.00_rd_2.70
• E_min = -1338.00232 eV
• a_min = 3.62760 angs
• Bulk modulus = 129.40277 GPa