Ge_00

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : spd (Weighted Löwdin)
• Autor : Daniel.G.Trabada
• method : charge_Ges200550p200550d000550Id200200000 automatic generation
• cristal = dia
• E_min = -106.17
• a_min = 5.771 angs
• Bulk modulus = 59 GPa
• read more

Ge_01

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd
• Autor : Daniel.G.Trabada, Cesar Gonzalez
• method : charge ns 000 rs 570 np 230 rp 570 nd 000 rd 057
• E_min = -215.548 eV
• a_min = 5.58859 angs
• Bulk modulus = 122.2765 GPa
• GapLG = 0.79404
• GapGG = 1.11394
• read more