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Difference in the energy value of single Al atom calculated by different method. Date: 2020/12/10 00:32 Name: Lovleen Kaur   <lovleenkaurkkr@gmail.com> 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?

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Re: Difference in the energy value of single Al atom calculated by different method. ( No.1 ) Date: 2020/12/11 20:14 Name: Lovleen Kaur  <lovleenkaurkkr@gmail.com> I got the answer for my questions. There was some silly mistake in my calculations that is why i was getting different values of energy for Al atom.

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