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) - 09:24, 6 April 2022
homo1=`awk '/NELECT/ {print $3/2}' $i` homo2=`awk '/NELECT/ {print $3/2-1}' $i` homo3=`awk '/NELECT/ {print $3/2-2}' $i` lumo1=`awk '/NELECT/ {print $3/2+var+1}'...
26 KB (4,023 words) - 15:22, 15 April 2022
sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ########...
10 KB (1,608 words) - 09:44, 14 November 2019
speed for large systems, not needed NBANDS = 30 # to safe memory, ??? = NELECT/2 KPOINTS automatic mesh 0 Auto 20 POSCAR O2 Si1 1.00000000000000 4.6040000915999997...
4 KB (456 words) - 13:16, 14 November 2019
speed for large systems, not needed NBANDS = 25 # to safe memory, ??? = NELECT/2 KPOINTS automatic mesh 0 Auto 20 POSCAR Al1 F3 1.0 4.9305000305 0.0000000000...
4 KB (535 words) - 13:15, 14 November 2019
sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ########...
7 KB (990 words) - 15:06, 15 April 2022
sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ########...
8 KB (1,173 words) - 09:45, 14 November 2019
sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ########...
9 KB (1,330 words) - 09:45, 14 November 2019
sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ########...
10 KB (1,499 words) - 15:33, 15 April 2022
sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ########...
10 KB (1,455 words) - 08:46, 19 July 2022
