LCAO.status = 1 info.savepath = './results/rlx' info.outfile = 'frlx.out' units.length = 'ang' atom.xyz = 'vac.xyz' domain.latvec = 7.123812*eye(3) domain.lowres = 30 / 100 element(1).species = 'C' element(1).path = '../C_SZDP.mat' functional.list = {'XC_LDA_X','XC_LDA_C_PW'} kpoint.gridn = [4,4,4] kpoint.shift = mod(kpoint.gridn,2)/2 mixing.tol = [1e-7 1e-7] mixing.type = 'density' smi.lwork = 2^20 option.savePotential = 1 nv = 64 * 4 - 4 atom.nvalence = nv - 0 kpoint.sampling = 'fixed' kpoint.nocc = [ones(floor(nv/2)-1,1);2/6;2/6;2/6] element(2).species = 'Va' element(2).path = '../Va_SZDP.mat' info.calculationType = 'relaxation' sr.save = './results/relax_rlx' sr.tol = 2e-4 sr.moveableAtomList = 2:64