||
1. The charge density are now available in outdir='./tmp' and can be used for the post-processing. First, we collect the charge density map in the file BN.rho. Create the post-processing input file BN.rho.in as follows:
############################BN.rho.in##############################
&inputpp
prefix='BN'
outdir='./tmp'
filplot='BN.rho'
plot_num=0
/
&plot
/
###################################################################
2. Launch the post-processing with the following command:
$pp.x<BN.rho.in>BN.rho.out
3. Make readable in a suitable format for the charge density, and create the postprocessing file BN.rho.3D.in:
############################BN.rho.3D.in############################
&inputpp
/
&plot
nfile=1
filepp(1)='BN.rho'
weight(1)=1.0
iflag=3
output_format=3
e1(1)= 2, e1(2)=0, e1(3)=0
e2(1)= 0, e2(2)=2, e2(3)=0
e3(1)= 0, e3(2)=0, e3(3)=3.982131
x0(1)=0.0, x0(2)=0.0, x0(3)=0.0
nx=50, ny=50, nz=50
fileout='BN.rho.xsf'
/
###################################################################
4. Launch with the following command:
$pp.x<BN.rho.3D.in>BN.rho.3D.out
5. The charge density can be visualized with XCrySDen or VESTA by opening with the file BN.rho.xsf.
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