[Pw_forum] Warning: negative or imaginary starting charge
sanix at operamail.com
Mon Oct 18 00:01:51 CEST 2004
What seems strange to me is that it takes 26 iterations for me to converge al.scf.david input while it takes only 3 iterations in the "reference" case. Another thing is that cu.scf.cg and few other tests from example01 do not converge at all with "too many bands are not converged" error.
It seems that the initial density is not same in my case. Could it be some 32-64 bit or endian issue in the compilation?
Web-based SMS services available at http://www.operamail.com.
From your mailbox to local or overseas cell phones.
Powered by Outblaze
More information about the users