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3. Quantum-ESPRESSO之电荷密度计算

已有 5928 次阅读 2018-1-27 15:22 |个人分类:Quantum-ESPRESSO|系统分类:科研笔记

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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