Hi
I use ATK2014 for calculating transport for mos2 armchair nano ribbon. my band structure confirm paper: Hydroxyl induced edge magnetism and metallicity in armchair MoS2 nanoribbons .
but when I calculate I-v curve for special range of bias voltage like 0-1 , results aren't similar to results of calculating transmission spectrum separately without using I-v or I-v trajedy, for each point of bias voltage range with transsmiossion spectras in scriptor.
my other problem : with repeat calculation results of I-v curve or transmission spectrum are veryyyy different with similar setting. How can I solve this problem?
I use recursion self energy calculator and nA=1,nB=1/1.1.100 k point for I-v curve setting and transmission spectrum setting
I use :dft-gga-1.1.100 k-points-szp-100ryd or 150ryd
and for opting unitcell: k-point:1.1.30-maximum force and stress:0.01
