Materials Studio, Charges

Science Talk
1

The total charge of the model I established in MS is -3, but when I expand the model to 500 times through “supercell”, the total charge displayed in MS is -1499.9994. I have verified the charge distribution of the model before the supercell, the total charge is really -3. Does the charge change during the “supercell” process? Is this a software defect?
Details attached

1
11570×718 200 KB

2
21635×831 188 KB

Charge assign.dat (935 Bytes)

2

500*3 = 1500 ~= 1499.9994

This is the same floating point number representation issue we had discussed earlier in LAMMPS. The number of digits suggests that MS internally is probably using single precision floating point numbers (to save RAM).

1 Like
3

Thanks for your answers！