Dear all,<br><br>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<br>
<br>x lapwso -up -p<br>x lapw2 -c -up -p<br>x lapw2 -c -dn -p<br><br>But here comes some errors in lapw2,<br><br>"dnlapw2.error"<br>----------------------------------------------------------------------------------------<br>
'FERMI' - number of k-points inconsistent when reading kgen<br> 'FERMI' - check IN1 and KGEN files!<br>** testerror: Error in Parallel LAPW2<br>----------------------------------------------------------------------------------------<br>
<br>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?<br><br>Any suggestion will be appriciated, thank you in advance!<br>
<br>Best regards,<br><br>-- <br>Bin Shao, Ph.D. Candidate<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a><br>