[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://lists.quantum-espresso.org/pipermail/users/attachments/20091022/cabc8daf/attachment.vcf>


More information about the users mailing list