Search found 7 matches

by abgs01
Mon Jul 06, 2020 4:16 pm
Forum: Input file
Topic: How to define kpath for supercell structure
Replies: 1
Views: 167

How to define kpath for supercell structure

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...
by abgs01
Mon Jun 29, 2020 12:21 pm
Forum: Pseudopotentials and PAW datasets
Topic: how to define symrel values for LDA+U calculations.
Replies: 4
Views: 689

Re: how to define symrel values for LDA+U calculations.

Dear abinit users

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

Best wishes
by abgs01
Wed Jun 10, 2020 4:17 pm
Forum: Pseudopotentials and PAW datasets
Topic: how to define symrel values for LDA+U calculations.
Replies: 4
Views: 689

Re: how to define symrel values for LDA+U calculations.

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...
by abgs01
Wed Dec 25, 2019 11:18 am
Forum: Pseudopotentials and PAW datasets
Topic: problem with paw input files
Replies: 4
Views: 755

Re: problem with paw input files

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,
by abgs01
Thu Dec 19, 2019 1:10 pm
Forum: Pseudopotentials and PAW datasets
Topic: how to define symrel values for LDA+U calculations.
Replies: 4
Views: 689

Re: how to define symrel values for LDA+U calculations.

dear abinit users,

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

thank you in advance
by abgs01
Thu Dec 12, 2019 12:35 pm
Forum: Pseudopotentials and PAW datasets
Topic: how to define symrel values for LDA+U calculations.
Replies: 4
Views: 689

how to define symrel values for LDA+U calculations.

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...
by abgs01
Tue Dec 10, 2019 1:41 pm
Forum: Pseudopotentials and PAW datasets
Topic: problem with paw input files
Replies: 4
Views: 755

problem with paw input files

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...