Dear Sonu, QE is not predicting anything at all.....at least for the input you have given. The code is stopping with the error message.
If your system has odd no. of electrons, you should do a spin polarized calculation with some smearing You should uncomment the following lines in your input files ??? occupations = 'smearing', ??? degauss = 0.005D0, ??? smearing='gaussian', ??? nspin=2, As for the question whether the calculations will predict your system to be metallic or not depends on other factors, like you should test the pseudopotentials you are increasing.......moreover in DFT usually band gaps are notoriously underestimated.....so you may not get close to the experimental value....however it should in principle predict the correct trends With regards, Prasenjit -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790
