Shadab Ahamed

Hi Thanks for your reply. I was finally able to get a decent band structure for the surface calculation, after adding stable=.true. But on a closer look, the two surface states are still not touching at the Gamma point. Does that mean my calculations did not really converge? Will it be better if I run with more QLs? The surface band structure and the zoomed image at gamma point is attached below.

Hi John Kay Dewhurst Thanks for this tutorial. This worked for the bulk calculations and I got the correct band structure. I am also trying to figure out how to do the same thing for the slab calculation. I am interested in the (001) plane and I want to have 6 quintuple layes (QLs) and 30 bohr of vacuum along the z-axis. Each unit cell contains 3 QLs, so I would ideally want 2 units cells in z-direction. My questions are in bold text. Firstly, I made the following spacegroup.in file. 'R-3m:H' : hrmg...

Hi John Kay Dewhurst Thanks for this tutorial. This worked for the bulk calculations and I got the correct band structure. I am also trying to figure out how to do the same thing for the slab calculation. I am interested in the (001) plane and I want to have 6 quintuple layes (QLs) and 30 bohr of vacuum along the z-axis. Each unit cell contains 3 QLs, so I would ideally want 2 units cells in z-direction. My questions are in bold text. Firstly, I made the following spacegroup.in file. 'R-3m:H' : hrmg...

Thank you so much. That cleared a lot of confusion.

Thank you so much. That cleared a lot of confusion.

Hi John Kay Dewhurst Thank you for your reply and help. I am actually still in the process of learning Group Theory for understanding the physics of solids. So, I am not quite sure how to figure out things such as Wyckoff positions for the atoms in a crystal belonging to a particular space group. The spacegroup utility of Elk requires one to put Wyckoff positions in the input file so I am not very sure about how to figure out those, especially for a unit cell containing so many atoms. I tried to...

Hi all I have been trying to perform the BULK band structure calculation for Bi2Se3, after reading the Elk manual. These were my steps: (1) I made the crystal structure in VESTA. Bi2Se3 is rhombohedral. I selected the spacegroup R-3m, No 166 and used the hexagonal coordinate system (instead of rhombohedral). Later, I exported the data as a .cif file. (2) Now, I used the cif2struct utility of WEIN2k to convert the file into a .struct file. This file gives the location of all the atoms in the supercell...

Hi all I have been trying to perform the BULK band structure calculation for Bi2Se3, after reading the Elk manual. These were my steps: (1) I made the crystal structure in VESTA. Bi2Se3 in rhombohedral. I selected the spacegroup R-3m, No 166 and used the hexagonal coordinate system (instead of rhombohedral). Later, I exported the data as a .cif file. (2) Now, I used the cif2struct utility of WEIN2k to convert the file into a .struct file. This file gives the location of all the atoms in the supercell...