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Abinit (structure optimization)
6:47
YouTubeAbinitio Calculation
Abinit (structure optimization)
case_opt.files ----- case_opt.in case_opt.out case_opti case_opto case_opttmp Fe.GGA_PBE-JTH-paw.xml V.GGA_PBE-JTH-paw.xml Al.GGA_PBE-JTH-paw.xml ----- case_opt.in ----- # SCF Calculation data # Cif2cell data # Structural parameters # Common # change ngkpt 4 4 4 (SCF) , 8 8 8 (DOS) ngkpt 4 4 4 # Triclinic, Monoclinic, Orthorhombic, Tetragonal ...
4.2K viewsMay 17, 2016
Shorts
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