# diamond_kp8881_120Ry.i set cell 3.37316 3.37316 0 0 3.37316 3.37316 3.37316 0 3.37316 species carbon http://fpmd.ucdavis.edu/potentials/C/C_HSCV_PBE-1.0.xml atom C1 carbon 0.84329 0.84329 0.84329 atom C2 carbon -0.84329 -0.84329 -0.84329 # kpgen 8 8 8 1 # 341 k-points kpoint delete 0 0 0 kpoint add -0.3750000000 -0.3750000000 -0.5000000000 0.0019531250 kpoint add -0.3750000000 -0.2500000000 -0.5000000000 0.0019531250 kpoint add -0.3750000000 -0.1250000000 -0.5000000000 0.0019531250 kpoint add -0.3750000000 0.0000000000 -0.5000000000 0.0019531250 kpoint add 0.6250000000 0.1250000000 0.5000000000 0.0019531250 kpoint add 0.6250000000 0.2500000000 0.5000000000 0.0019531250 kpoint add 0.6250000000 0.3750000000 0.5000000000 0.0019531250 kpoint add -0.3750000000 -0.5000000000 -0.3750000000 0.0019531250 kpoint add -0.3750000000 -0.5000000000 -0.2500000000 0.0019531250 kpoint add -0.3750000000 -0.5000000000 -0.1250000000 0.0019531250 kpoint add -0.3750000000 -0.5000000000 0.0000000000 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0.5000000000 0.2500000000 0.0019531250 kpoint add 0.5000000000 0.5000000000 0.3750000000 0.0019531250 kpoint add 0.5000000000 0.5000000000 0.5000000000 0.0019531250 set ecut 40 set xc PBE set wf_dyn PSD set ecutprec 4 randomize_wf 0.01 run 0 100 set ecut 60 run 0 40 set ecut 120 run 0 40 set stress ON run 0