Recent content by Erum asadi

can you please refer me to a person who is using wien2k software of DFT for simulating crystalline solids

thank ou so much for your suggestion i will definitely go & search these books to read again thaks for you nice suggestion.

Hi! I'm new here... I'm going to go right to the point. I know that when you take atoms and get them closer together, the discrete energy levels turn into bands. But when I'm facing a band structure plot, such as this one (band structure of aluminum nitride in wurtzite structure)...

actually i joined this forum today so new member and want to say you hellow and thanks for your quick response. let me introduce briefly i m a Ph.D. student and doing work on dft wien2k simulation software which gives us density of states and band structure plots etc.. i want to correlate both...

i ma a similar trouble if you have any other then please share i am working on this problem i am a phd student doing project on dft

In wien2k software of Dft how we came to know specific states like 3p 2s 4d etc peaks in total density of state of a compound.how we can relate TDOS with bandstructure.

i am runnig mbj calculation using wien2k as mentioned in user guide but can't be able to successful run,ambiguity in scf's so can anyone please guide me clear steps for mbj calculation. and modifications