Problem with positronic ground state calculation

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ehecht
Posts: 2
Joined: Fri May 12, 2017 3:48 pm

Problem with positronic ground state calculation

Post by ehecht » Wed Sep 13, 2017 9:51 pm

I experience a regular crash at the beginning of a positronic ground state calculation of the perovskite LaAlO3. I am currently using the JTH LDA PAW input files together with the attached Input file. May this problem be related to the atomic input files and are there any restriction on which type of exchange correlation function one has to use since I once got the positronic ground state calculated with a different set of atomic input files (La -> JTH LDA PAW ixc -1012, O LDA-PW ixc 7, Al LDA-PW ixc 7)
Any help on this topic is appreciated
Attachments
LAO.in
Common Input file
(3.44 KiB) Downloaded 236 times
LAO4.log
Not working
(208.59 KiB) Downloaded 228 times
LAO4.out
Not working
(31.01 KiB) Downloaded 213 times
LAO2.log
Working, But not reproducable
(560.68 KiB) Downloaded 214 times
LAOworking.out
Working, But not reproducable
(77.92 KiB) Downloaded 206 times

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