Dear all, by error I submitted a job with starting_magnetization(3)=0.7 and nspin=2, but I had only two atomic species in my job. I realized that there are no warnings and the program went on doing a non-magnetic calculation while I wanted a magnetic one. This is because the array starting_magnetization is initialized with dimension nsx (=ntypx=10), and a check is made (in PW/input.f90) on all the elements of the array. Wouldn't it be better to put, in PW/input.f90, instead of the line :
ALL(starting_magnetization == sm_not_set) ) THEN the following : ALL(starting_magnetization(0:nt) == sm_not_set) ) THEN ? Guido -------------- next part -------------- A non-text attachment was scrubbed... Name: guido_roma.vcf Type: text/x-vcard Size: 260 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20091022/cabc8daf/attachment-0001.vcf
