As examples, the calculation of structure optimization for CH4 (LDA) and O2 (LSDA) are provided.
Four input files, defaults.in, atomicdata.in, atomxyz.in, and inputdeck.in, can be downloaded with output files.
The explanation for each input and output files can be seen in the manual, pp. 35-48.
As examples, the calculation of structure optimization for CH4 (LDA) and O2 (LSDA) are provided.
Four input files, defaults.in, atomicdata.in, atomxyz.in, and inputdeck.in, can be downloaded with output files.