Theory- Si bader analysis of VASP NG(X,Y,Z)F mesh Electron poor materials research group Group meeting Dec 2, 2010 Theory- Si bader analysis of VASP NG(X,Y,Z)F mesh volume of

Procedure Static Calculations of the Si FCC structures were computed Calculations were done on a Gamma 11X11X11 grid Changed NG(X,Y,Z)F to see different values of mesh An extra flag was used in the INCAR file: LAECHG = .TRUE. Turns on All Electron CHGCAR file outputs and outputs 3 files AECCAR0: core charge density AECCAR1: atomic AE charge density (overlapping atomic charge density) AECCAR2: AE charge density The files AECCAR0 and AECCAR2 are added together for bader analysis per instructions: http://theory.cm.utexas.edu/bader/vasp.php chgsum.sh AECCAR0 AECCAR2, chsum is a shellscript Outputs CHGCAR_sum Bader analysis is done on the vasp CHGCAR from the static run bader.x -p atom_index -p bader_index CHGCAR -ref CHGCAR_sum atom_index: Write the atomic volume index to a charge density file bader_index: Write the Bader volume index to a charge density file

Si - Atom location and charge Bader analysis ACF.dat for mesh = 500X500X500: # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 4.0000 1.1683 20.4449 2 1.3672 1.3672 1.3672 4.0000 1.1683 20.4449 VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000 Bader charge shift = 0.0319

Si - Atom location and charge Bader analysis ACF.dat for mesh = 50X50X50 # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 4.1278 1.0114 21.0455 2 1.3672 1.3672 1.3672 3.8722 1.0419 19.8443 VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000 Bader charge shift = 0.0319

Run STATS a= 3.867024Å mesh size Grid Size (a/mesh) Grid Size (mesh/a) c-times CT (electrons) |CT| (electrons) 50 0.07734047 12.92983959 0.37 0.1278 60 0.064450392 15.5158075 0.32 70 0.055243193 18.10177542 0.33 0.0319 80 0.048337794 20.68774334 0.43 -0.0484 0.0484 90 0.042966928 23.27371126 0.47 -0.0225 0.0225 100 0.038670235 25.85967917 0.65 150 0.025780157 38.78951876 1.5 0.0044 200 0.019335118 51.71935835 3.1 -0.0184 0.0184 250 0.015468094 64.64919794 5.95 -0.0033 0.0033 300 0.012890078 77.57903752 9.93 350 0.011048639 90.50887711 16.33 0.0027 400 0.009667559 103.4387167 24.58 -0.0089 0.0089 450 0.008593386 116.3685563 36.85 0.0022 500 0.007734047 129.2983959 101.53

Charge Transfer

Run Time black line = exponential curve fit