Update README.md

Open pee8379 opened this issue 3 years ago • 2 comments

'pert_box' dose not seems to work as percentage.

Jun 08 '22 07:06 pee8379

Right. I misunderstood, only saw emat = emat + np.eye(3) and not cell = np.dot(cell0, gen_random_emat(etmax, diag)) part.

I originally had a interest this part, because some of my POSCARs generated by init_bulk has highly deformed cell. does "pert_box": 1 means 1% of changing in box? or should it be 0.01 to get 1% of change?

Thanks.

Jun 08 '22 23:06 pee8379

I see what you mean, maybe "ratio" is more appropriate than "percentage" see 'pert_cmd = 'python3 ' + pert_cmd + ' -etmax %f -ofmt %s %s %d %f > /dev/null' %(pert_box, fp_style, poscar_name, pert_numb, pert_atom)' in https://github.com/deepmodeling/dpgen/blob/0767dce7cad29367edb2e4a55fd0d8724dbda642/dpgen/data/gen.py

Jul 01 '22 05:07 HuangJiameng