Au_00

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd (Mulliken dipole)
• Autor : Daniel.G.Trabada
• method : charge_Aus150550p000550Ip000000000d625550 automatic generation
• cristal = fcc
• E_min = -862.05
• a_min = 4.097 angs
• Bulk modulus = 172 GPa
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Au_01

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : sd
• Autor : Daniel.G.Trabada
• method : charge ns_0.00_5.10_nd_7.0_4.20
• E_min = -887.08997 eV
• a_min = 4.08840 angs
• Bulk modulus = 150.17729 GPa

Au_02

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd
• Autor : Daniel.G.Trabada
• method : charge ns_2.00_4.60_np_0.00_5.20_nd_9.00_4.10
• E_min = -906.73793 eV
• a_min = 4.14359 angs
• Bulk modulus = 189.43045 GPa