1. First we perform a non-self-consistent calculation (nscf) based on the results of the self-consistent calculation in the previous step. Notes: I) nbnd is recommended to set to the number of the number of electrons. II) A dense mesh of k-pointsis recommended. III) occupations = 'tetrahed ...
1. First we perform a non-self-consistent calculation (nscf) based on the results of the self-consistent calculation in the previous step. Denser k-point mesh are needed: ######################BN.scf.in############################### CONTROL calculation='nscf' title= ...
1. The electron localization function can be calculated and made readable in a suitable format by post-processing with input file BN.elf.in as follows: ############################ BN.elf.in ############################## inputpp prefix='BN' outdir='./tmp& ...
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