problem with paw input files

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

problem with paw input files

Post by abgs01 » Tue Dec 10, 2019 1:41 pm

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 tudet_2.files, it give me errors 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." How can ı overcome this problem. 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 3 times
tudet_2.in
(3.81 KiB) Downloaded 2 times
tudet_2.log
(85.59 KiB) Downloaded 3 times
tudet_2.out
(45.29 KiB) Downloaded 2 times

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

Re: problem with paw input files

Post by ebousquet » Thu Dec 19, 2019 8:48 pm

Dear,
I've replied to your post in the other post you made about that:
viewtopic.php?f=7&t=4277&p=12710#p12710

Could you please avoid to post two times the same question on different part of the forum? This is messing up the forum and the search in it while you'll not get better chance to get a response...
Thanks!

Best wishes,
Eric

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

Re: problem with paw input files

Post by abgs01 » Wed Dec 25, 2019 11:18 am

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,

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