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Manual Pseudopotentials and orbitals Examples

 

3.3 Output files

 

When the calculation finishes, the program will create an output directory (default: OUT.ABACUS/), into which the following output files will be generated:

 

1. INPUT: contains all input parameters, user’s input and default.
2. istate.info: information of energy eigenvalues.
3. running scf.log: contains the running details.
4. STRU_READIN_ADJUST.cif: structure file in the cif formatter.

5. warning.log: errors and warning messages.
6. Si/ : element information
           • Si.NONLOCAL: non-local pseudopotential projectors.
           • Si-P.ORBITAL: pseudo atomic orbitals, p orbital
           • Si-S.ORBITAL: pseudo atomic orbitals, s orbital
           • v_loc_g.dat: vlocal in G space

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