LCAO.status = 1 info.savepath = './results/scf' info.outfile = 'fscf.out' info.calculationType = 'self-consistent' atom.element = [1,1] units.length = 'ang' aa = 3.56 domain.latvec = aa / 2 * [0,1,1;1,0,1;1,1,0]; atom.fracxyz = [-0.1250 -0.1250 -0.1250; 0.1250 0.1250 0.1250] domain.lowres = 30 / 100 element(1).species = 'C' element(1).path = '../C_SZDP.mat' functional.list = {'XC_LDA_X','XC_LDA_C_PW'} mixing.tol = [1e-7 1e-7] mixing.type = 'density' kpoint.gridn = [7,7,7] force.status = false