Calculation error.

MUsmanJaved007

Hello there, I am trying to calculate 4 elements atomic structure. I am facing the following error. kindly take a look.
info.calculationType = 'self-consistent' info.savepath = 'results/TiCrC2O_scf' atom.element = [2 1 2 2] atom.xyz =[1.52691651 0.874138953 17.43299999; -0.00641650 1.75944429 12.56700000; 0.0 0.0 15.0; 1.51847773 0.87901108 13.87079999; 0.00202226 1.75457217 16.12920000; -1.51995261 2.6332672 11.64809999; 3.04045261 0.00031602 18.35190000] domain.latvec = [3.04 0.0 0.0; -1.52 2.63 0.0; 0.0 0.0 30.0] domain.lowres = 0.4 element(1).species = 'Ti' element(1).path = './Ti_TM_LDA.mat' element(2).species = 'Cr' element(2).path = './Cr_TM_LDA.mat' element(3).species = 'C' element(3).path = './C_TM_LDA.mat' element(4).species = 'O' element(4).path = './O_TM_LDA.mat' diffop.method = 'fft'; functional.list = {'XC_GGA_X_PBE','XC_GGA_C_PBE'}; kpoint.gridn = [5,5,5];

sbohloul

MUsmanJaved007 From your input file, it seems that you have four species in your system Ti, Cr, C, O, however, there are 7 atoms that form your structure (look at atom.xyz). In this case atom.element should point to type of species for each atom in atom.xyz. Let's assume the 7 atoms in your system in order of their coordinates in atom.xyz are Tr, O, O, C, Cr, O, Tr, then atom.element = [1, 4, 4, 3, 2, 4, 1]. Please correct you input file accordingly.