||
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.
Archiver|手机版|科学网 ( 京ICP备07017567号-12 )
GMT+8, 2024-12-22 00:39
Powered by ScienceNet.cn
Copyright © 2007- 中国科学报社