Hello all,
I am a quantum espresso user and want to calculate band decomposed charge density for VBM and CBM like the picture I have attached.
Could anyone help me with the same.
Thanks in advance.
Hello Radha,
For band decomposed charge density you have to first identify the band and k-point corresponding to the VBM and CBM. Make an input file shown below and perform pp.x calculation.
&inputpp
prefix= 'F2',
outdir='./'
filplot='F2.dat'
plot_num=7
kpoint=1 #K-point at which the VBM/CBM occurs
kband=1 ##band correspodning to VBM/CBM
/
&plot
nfile = 1
filepp(1)='F2.dat'
weight(1)=1.0
iflag=3
output_format=5
fileout='F2.xsf'
/
Finally, plot the xsf file.
Regards,
Shashi
Hi Shashi Bhusan ,
Thankyou for the response.
I totally agree with your answer. But still I have some major doubts-
1. From where can I get to know the band number at which VBM or CBM occurs (if I am not wrong, Is it found from the xmgr file that is generated for plotting band structure).
2. Mine is a hexagonal system and the electronic band structure is plotted at M-K-G-M, then how to select the k-point number??? I mean suppose my VBM is somewhere between K-G and CBM is at M point. Then how should I select the kpoint value for the pp.x input file????
Hope I am able to explain my problems clearly.
For identifying k-point, use "verbosity='high' " input tag and see the .band file form in which the eigenvalues at each k-point are written. From that, you can get a k-point and see the xmgrace file to identify the k-band corresponding to VBM and CBM.
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