1. Visualizing the results o Require the same input file o Final coordinate:  Required: input, CONTCAR  $contcar.x  $xmakemol –f contcar.xyz o Relaxation process:  Required: input, XDATCAR  $ionmove.x  $xmakemol –f ion.xyz

2. Plotting wave function  For any calculation related to molecule system, center molecule at the origin (0,0,0).  Required input: INCAR KPOINT POTCAR CONTCAR WAVECAR input  $mv CONTCAR POSCAR  Converged WAVECAR from previous run is required.  Get NBANDS from PROCAR of previous run.  Modify INCAR file: ISTART=1 NBANDS=? LPARD=.TRUE. IBAND= 114 115 116 # band number KPUSE= 1 # 1 k-point is needed LSEPB=.TRUE. LSEPK=.TRUE.

3. Plotting wave function (cont)  ISPIN = 1:  chden.x < CHGCAR or chden.x < PARCHG.xxx  ISPIN = 2:  use spinden.x < CHGCAR or spinden.x < PARCHG.xxx  Important note:  Above method only work for molecule centered at origin.  Before plotting any wave-function: Look at partial DOS carefully to identify the energy range. Look at occupation in OUTCAR to identify the band number  For ISPIN=2, one needs to decompose up and down spin component. Modify the first line of input file: 1 1 #1:up, -1:down O 2 1 1 1

4. cdplot.x input  cdplot.x also needs input file  [xmin,xmax] define the box surrounding system.  cdplot.x can work with any kind of unit cell.  Increase nx,ny,nz if a better quality plot is desired. 2 In 4 As 4 -3 3 3 #- ix,iy,iz (if <0, turning on interpolation) 3 #- idimplot (3 or 2) 0 12.6 0 8.0 0 8.0 #- xmin,xmax,ymin,ymax,zmin,zmax 30 30 30 #- nx,ny,nz

5. gOpenmol  To visualize charge density with gOpenmol: Go to run  Pltfile(conversion) Open the gopen.txt file in input file name box Type in the output file name, in output file name box, for example: test.plt Choose Formatted  Unformatted Click Apply Proceed to plotting step above