Dear all, I intend to calculate the MAE of hcp Co with force theorem. After the nosoc scf calculation, I add the soc non-selfconsistently with the directions of M || c and M || a, respectively. I use the initso_lapw to prepare the input files which creats new structs and new klists for spin-polarized case. Then I run the program by commands
x lapwso -up -p x lapw2 -c -up -p x lapw2 -c -dn -p But here comes some errors in lapw2, "dnlapw2.error" ---------------------------------------------------------------------------------------- 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! ** testerror: Error in Parallel LAPW2 ---------------------------------------------------------------------------------------- Before Co hcp, I calculated the case of Fe monolayer with the same approach, but no errors. How to deal with the problem or do I need to provide some more input files? Any suggestion will be appriciated, thank you in advance! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101012/5e03222a/attachment.htm>