how to define symrel values for LDA+U calculations.

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abgs01
Posts: 4
Joined: Tue Dec 10, 2019 12:58 pm

how to define symrel values for LDA+U calculations.

Post by abgs01 » Thu Dec 12, 2019 12:35 pm

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 tudet_2.in But it give me error messages as "Largest error (above) is so large (0.01) that either input atomic coordinates (xred) are wrong or space group symmetry data is wrong. Action: correct your input file."

can you review my in put files.
how can ı correct my input files.

I attached tudet_1.in, tudet_2.in, tudet_1.out, tudet_2.out and tudet_2.log files.

thank you in advance
Attachments
tudet_1.in
(3.78 KiB) Downloaded 5 times
tudet_1.out
(127.2 KiB) Downloaded 5 times
tudet_2.in
(3.81 KiB) Downloaded 5 times
tudet_2.log
(85.59 KiB) Downloaded 5 times
tudet_2.out
(45.29 KiB) Downloaded 3 times

abgs01
Posts: 4
Joined: Tue Dec 10, 2019 12:58 pm

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

Post by abgs01 » Thu Dec 19, 2019 1:10 pm

dear abinit users,

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

thank you in advance

ebousquet
Posts: 318
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

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

Post by ebousquet » Thu Dec 19, 2019 8:46 pm

Dear abgs01,
I'm not sure of what you want to do exactly, but to me you should leave abinit calculate the symmetry operation automatically in all your cases. Because you are using non-primitive cells and chkprim=0, abinit does not print the space group but you can check it with Abinit or qAgate that use spglib or you can use a crystallo software suite (like ISOTROPY suite) to verify the space group of your system.
What supposed to be the difference between your two inputs?
Best wishes,
Eric

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