On 03/12/2015 03:14 PM, wasim raja Mondal wrote:
Going through the script, I found it is related with case.
Sorry, but I do not understand that. Which script, precisely? What is
“case”, the Wien2k “case name”, or character case (big/little)?
Thanks,
Elias
PS: For
Your mail was too big for the mailing list.
Your mail did NOT contain the necessary information which can be found
in case.scf2up (namely, for which atom and angular momentum the problem
occurs), but most likely it comes from too large spheres for La and Sr.
Reduce RMTs for La and Sr to 2.2
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