phon opti conp comp dist #eigenvector #nodgen broaden_dos cell 5.441 5.441 5.441 90 90 90 frac Ga core 0.00 0.00 0.00 0.6603 P core 0.25 0.25 0.25 -0.6603 space 216 supercell 1 1 1 #set the broadenig broaden_dos 500000.0 #set the box size box density number 200 gtol opti 1.0E-9 ftol opti 1.0E-9 gmax opti 1.0E-9 sw2 Ga core P core 2.9992 2.0642 47.8668 0.00000 3.7156 Ga core Ga core 1.5970 2.0642 14.3639 3.00000 5.1996 P core P core 1.5970 2.0642 14.3639 3.00000 5.1996 sw3 Ga P P 30.6346 109.47 2.3371 2.3371 3.7156 3.7156 5.1996 P Ga Ga 30.6346 109.47 2.3371 2.3371 3.7156 3.7156 5.1996 shrink 60 60 60 dispersion 0.0 0.0 0.0 to 0.5 0.5 1.0 output phon GaP_phonon