Dear users,
I am trying to generate an orbital charge decomposed plot. Can anyone
suggest what should be taken as band number from xmgr file?
The below column is one of 400 columns in the output file xmgr
0.0000 -5.5720
0.0577 -5.5720
0.1155 -5.5730
0.1732 -5.5750
0.2309 -5.5760
0.2887 -5.5770
0.3464 -5.5770
0.4041 -5.5770
0.4619 -5.5760
0.5196 -5.5750
0.5774 -5.5740
0.6107 -5.5740
0.6440 -5.5730
0.6774 -5.5720
0.7107 -5.5710
0.7440 -5.5690
0.7774 -5.5680
0.8107 -5.5700
0.8440 -5.5730
0.8774 -5.5770
0.9107 -5.5800
0.9774 -5.5770
1.0440 -5.5770
1.1107 -5.5780
1.1774 -5.5790
1.2440 -5.5790
1.3107 -5.5780
1.3773 -5.5760
1.4440 -5.5730
1.5107 -5.5720
1.5773 -5.5720
1.6238 -5.5730
1.6703 -5.5750
1.7168 -5.5780
1.7633 -5.5830
1.8098 -5.5880
1.8562 -5.5910
1.9027 -5.5930
1.9492 -5.5940
1.9957 -5.5940
2.0422 -5.5940
How should I know which one belong to VBM /CBM ?
Thank You
Satya
PhD Scholar
IITM
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