Dear Users I have been trying to calculate a heterostructure with a slab model. I have followed most of the examples given in the forum and tried it still I am getting a metallic band structure. I have used the K-path generation tool provided in "material project" website to generate k-path. I have given the scf and bands.in file as attached files. Please have a look. Experimentally this system has a wide band gap.
Thanks. Satya Research Scholar IIT Madras.
scf.in
Description: Binary data
job576185.pw.in
Description: Binary data
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
