set cell 8 0 0 0 8 0 0 0 8 species carbon http://fpmd.ucdavis.edu/potentials/C/C_HSCV_LDA-1.0.xml species hydrogen http://fpmd.ucdavis.edu/potentials/H/H_HSCV_LDA-1.0.xml atom C carbon 0.00000000 0.00000000 0.00000000 atom H1 hydrogen 1.20000000 1.20000000 1.20000000 atom H2 hydrogen 1.20000000 -1.20000000 -1.20000000 atom H3 hydrogen -1.20000000 1.20000000 -1.20000000 atom H4 hydrogen -1.20000000 -1.20000000 1.20000000 set ecut 35 randomize_wf set wf_dyn PSDA set ecutprec 5 run 1 200
