Dear Wien users, I am running LDA+U calculations for a compound by executing
runsp_c_lapw -orb -i 40 -cc 0.0001 and find it hard to converge. Some of output is pasted below. in cycle 38 ETEST: .0029925000000000 CTEST: .0092126 LAPW0 END ORB END ORB END LAPW1 END LAPW2 END LAPW2 END LAPWDM END LAPWDM END CORE END CORE END MIXER END in cycle 39 ETEST: .0129470000000000 CTEST: .0161093 LAPW0 END ORB END ORB END .... The CTEST is oscillating. How can I work around to have it converge? Though likely less important, I have tuned down the mixing factor to 0.02 in the MSEC1 mode. In the case.inorb, I still kept the template setting PRATT 1.0 BROYD/PRATT, mixing Thanks for the help. -- ################################ Jian-Xin Zhu, Ph.D Theorertical Division, MS B262 Los Alamos National Laboratory Los Alamos, NM 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Emai: jxzhu at lanl.gov URL: http://theory.lanl.gov ################################