[Pw_forum] check on starting_magnetization
Guido Roma
guido.roma at cea.fr
Thu Oct 22 14:20:37 CEST 2009
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
More information about the Pw_forum
mailing list