New Notes: ‘vc-relax’: Cell changed relax step. ‘outdir’: folder name for storing output ‘etot_conv_thr’: energy difference judge between two successive ionic steps ‘forc_conv_thr’: force difference judge between two successive ionic steps ‘cell_dofree=’ibrav’’: all axis and angles are moved, but the lattice remains consistent with the initial ibrav choice
Output: si.vc_relax.out
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Begin final coordinates new unit-cell volume = 282.09879 a.u.^3 ( 41.80273 Ang^3 ) density = 2.23129 g/cm^3