Open the optimized structure, access the DMOL3 module, and perform energy calculations. In the properties, check the density of states calculation, and it is best to increase the number of k-points during the density of states calculation. Once the calculation is complete, share the tool, and it is recommended to change the density of states integration method and increase the number of points to make the image display more detailed. By checking the boxes below, you can cancel the display of unwanted orbitals. Select a specific atom in the model, at this point, the projected density of states (PDOS) for that atom will be displayed, and you can right-click to copy the data and paste it into Excel for plotting.
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Welcome to join the Xueyanhui – Theoretical Calculation QQ Group: 701960961, the purpose of this group is to provide a platform to gatherquantum chemistry, first-principles calculation, molecular dynamics, machine learning and other research scholars, software developers, and enthusiasts from multiple directions and dimensions to promote and spread theoretical calculations. Everyone is welcome to invite more people interested in theoretical calculations to join the group for exchange and learning!
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