EOS make

Step 1. Before make in EOS, the equilibrium configuration CONTCAR must be present in confs/mp-*/relaxation.

Step 2. For the input example in the previous section, when we do make, 40 tasks would be generated as confs/mp-*/eos_00/task.000000, confs/mp-*/eos_00/task.000001, ... , confs/mp-*/eos_00/task.000039. The suffix 00 is used for possible refine later.

Step 3. If the task directory, for example confs/mp-*/eos_00/task.000000 is not empty, the old input files in it including INCAR, POSCAR, POTCAR, conf.lmp, in.lammps would be deleted.

Step 4. In each task directory, POSCAR.orig would link to confs/mp-*/relaxation/CONTCAR. Then the scale parameter can be calculated as:

scale = (vol_current / vol_equi) ** (1. / 3.)

vol_current is the corresponding volume per atom of the current task and vol_equi is the volume per atom of the equilibrium configuration. Then the poscar_scale function in dpgen.auto_test.lib.vasp module would help to generate POSCAR file with vol_current in confs/mp-*/eos_00/task.[0-9]*[0-9].

Step 5. According to the task type, the input file including INCAR, POTCAR or conf.lmp, in.lammps would be written in every confs/mp-*/eos_00/task.[0-9]*[0-9].