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Manual Pseudopotentials and orbitals Examples

 

4.6.1 Ground-state energy and charge-density calculation


The ground-state energy calculation is the primary functionality and the default option of ABACUS calculations.
In the example given in section 3.4.2, the program has calculated the charge density and the ground-state total energy. The charge density is contained in the file SPIN1 CHG in directory OUT.Si2 diamond. The ground-state energy information can be extracted by typing


grep FINAL_ETOT IS OUT.Si2_diamond/running_scf.log


which give the converged final total energy.

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