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  • extract eigenvalues and calculate the bandgap homo=`awk '/NELECT/ {print $3/2}' $1` lumo=`awk '/NELECT/ {print $3/2+1}' $1` nkpt=`awk '/NKPTS/ {print $4}' $1`
    2 KB (346 words) - 11:08, 10 August 2017
  • large systems, not needed NBANDS = 30 # to safe memory, ??? = NELECT/2 KPOINTS automatic mesh 0 Auto 20 POSCAR O2 Si1 1.00000000000000
    4 KB (466 words) - 14:58, 14 March 2017
  • large systems, not needed NBANDS = 25 # to safe memory, ??? = NELECT/2 KPOINTS automatic mesh 0 Auto 20 POSCAR Al1 F3 1.0 4.9305000305
    4 KB (545 words) - 14:58, 14 March 2017