Materials Studio's practice of shifting the energy axis in band structure plots to align the Fermi level at 0 eV is a common convention used in computational materials science. While this alignment simplifies comparisons between different materials and facilitates the identification of important features such as band gaps, it can indeed obscure the true location of the valence band maximum (VBM) and make it challenging to interpret band structure data accurately.

To address this issue and obtain the true Fermi level value from a Materials Studio plot, several approaches can be considered. One option is to manually adjust the energy axis to reposition the Fermi level to its actual value. This can be achieved by subtracting the appropriate amount from the energy values displayed in the plot, based on the known Fermi level of the system under study.

Another approach involves accessing the raw data used to generate the band structure plot and extracting the Fermi level information directly from the computational results. By examining the electronic structure calculations or output files produced by the simulation, researchers can identify the precise energy level corresponding to the Fermi energy and use this information to accurately interpret the band structure.

Additionally, some visualization tools or post-processing software packages offer functionalities specifically designed to handle band structure data and enable the extraction of the Fermi level information in its original context. Utilizing such tools can streamline the process of analyzing band structure plots and ensure that the true location of the VBM is properly identified.

Overall, while Materials Studio's energy axis convention may initially obscure the true Fermi level value in band structure plots, there are several strategies available to researchers to obtain this information accurately. By employing these approaches, scientists can enhance the clarity and reliability of their interpretations of electronic structure data generated through computational simulations.

Kalim Ullah thank you for your explanation. But can you please help where can i find this results from Materials studio? i am referring to your response ".........plot and extracting the Fermi level information directly from the computational results.." please

To determine the actual Fermi level value from Materials Studio simulations, you can extract it directly from the computational results generated by modules like CASTEP or DMol³. For CASTEP calculations , open the .castep output file (e.g., your_job.castep) and locate the line labeled Final Fermi energy —this value (e.g., -5.2345 eV) represents the true Fermi level relative to the system’s reference energy. Similarly, in the .bands file (used for band structure plots), the Fermi energy is often explicitly stated in the header. For DMol³ calculations , inspect the .out file (e.g., your_job.out) and search for Fermi energy , which is typically reported in Hartree (Ha) and can be converted to electron volts (1 Ha ≈ 27.211 eV). Additionally, within Materials Studio’s visualization tools, use the Band Structure Analysis module (under CASTEP or DMol³) to access the text output, where SK M the Fermi energy is listed before the plot shifts it to 0 eV. Cross-referencing these values ensures accurate alignment of the valence band maximum (VBM) and conduction band minimum (CBM) in your band structure. Always verify units (eV vs. Ha) and ensure consistency across files for precise interpretation.

Kalim Ullah thank you for detailed reply. However, i still have some clarification request. In my CASTEP in Material studio, there is no term mentioned Final Fermi energy. but given only one statement above k-point computations table. i copying the screenshot. also copying the band structure and associated DOS. Now kindly tell me, that

(1) if the plots drawn by the analysis tab already considered the fermi energy shift? or do i need to do manually? How do i know if the system is considered what method (i mean Fermi energy is marked as ZERO or not?)

This material supposed to be semiconductor, but the DOS seems not showing such behavior based on '0' energy mark in DOS.

(2) i got the numerical data for plotting the Bands according to my scale of energy range, but the data is showing a continuous data but not as separate bands i need to give a break manually after each band data. Am i doing something wrong? difficult explain the issue. but, other wise let me know how can i redraw the bands?