Difference in the energy value of single Al atom calculated by different method.|
- Date: 2020/12/10 00:32
- Name: Lovleen Kaur
- Q1 The calculated value of the energies of p block atom (single atom energy) like Al, Si, P and S are very less as compared to d-block elements like Fe as reported below
Al = -2.19Hr
Si = -3.91Hr
P = -6.69Hr
S = -10.40Hr
Fe = -89.26Hr
can anyone explain the reason for above. Is OpenMX is treating p-block elements differently from that of d-block elements?
Q2 The calculated value of single Fe atom is -89.26Hr and the same value calculated from bulk Fe metal (bcc) calculation is -89.57Hr, so there is difference in energies. In case of Al this difference is very high as the energy computed for single Al atom from bulk Al metal (fcc) calculation is -54.49Hr and that from single Al atom calculation is -2.19Hr.
why there is so much difference in these values?