I am trying to calculate the binding energy of a C60 molecule using siesta but the result obtained(4.4 ev) is quite less as compared to the experimental value (7.1 ev). Which parameters need to be changed to get more accurate results. I have used GGA potential from siesta database, DZP basis with energy shift 100mev, mesh cutoff 200 Ry
- [SIESTA-L] incorrect value of binding energy akshu hans
- Re: [SIESTA-L] incorrect value of binding energy Pablo A. Denis
