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5. Quantum-ESPRESSO之局域电荷密度计算

已有 6620 次阅读 2018-1-27 15:24 |个人分类:Quantum-ESPRESSO|系统分类:科研笔记

1. The electron localization function can be calculated and made readable in a suitable format by post-processing with input file BN.elf.in as follows:

############################BN.elf.in##############################

&inputpp

prefix='BN'

outdir='./tmp'

filplot='BN.rho'

plot_num=8

/

&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.elf.xsf'

/

###################################################################

2. Launch the post-processing with the following command:

$pp.x<BN.elf.in>BN.elf.out

3. The electron localization function can be visualized with XCrySDen or VESTA by opening with the file BN.elf.xsf.



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