ABINIT Discussion Forums

Dear abinit users, I need your help. I want to compare the primitive cell band structure and supercell band strucutre of cubic BaTiO3. I have calculated unit cell band strucuture of cubic BaTiO3 using the attached primitive cell.input file. But, I don't know how to define kptbounds (M, X, R, G, M, R...

Dear abinit users

is there anyone who can help? or is there anybody calculating U value before?

Best wishes

Dear Prof. Eric, First of all, Thank you for response. I want to determine U values for BaMnF4. There are two primitive cells in my conventional cell(BaMnF4: space group Cm c 2_1 (# 36)). I reduced unit cell from conventional cell with 24 atoms to primitive cell with 12 atoms. Now there are 12 atoms...

Dear Eric,

You are right. Both posts are the same too. Because my first post was not seen on forum, i thougt that ıt was not submit and i sent this post.

Best wishes,

dear abinit users,

do you have any idea about my above problem. how can ı overcame this problem.

thank you in advance

Dear abinit user, I am trying to performe LDA+U calculation of BaNiF4. BaMnF4 with space group Cm c 2_1 (# 36) has two primitive cell in conventional cell. Firstly, I run tudet_1.in and tudet_1.files. Then I used symrel values of tudet_1.out in tudet_2.in. when I run tudet_2.files for input file tud...

Dear abinit users, I need your help. I work on DFT+U lesson in abinit. There are two primitive cells in my conventional cell(BaMnF4: space group Cm c 2_1 (# 36)). firtsly I run tudet_1.in and tudet_1.files. Then I used symrel values of tudet_1.out file in tudet_2.in file. when ı run tudet_2.in and t...