Dear Prof.Blaha: Thank you very much for your kind help. > Always modify the energy parameters of the atom and l, where qtl-bs occur.
I understand. Thank you. (The purpose of my strange procedure was to check it by changing atom2,l=0's energy parameter 2.5-4Ry..) > And small values like 2.x for states at high energy are probably ok !!!! After my iterative process, The lowest QTL-B value I got is 2.94021 in 1.22167Ry of atom2 l=1. Its Fermi energy is about 0.29Ry. Is 0.93Ry above Fermi energy high enough? If so, I can get the satisfaction of this result! > Why case.in1_st ??? It must be case.in1 !!!! I thought that rewiting case.in1_st was necessary in order to change energy parameter for SCF. But with your advice, I checked and knew that rewriting case.in1 before SCF is enough. Thank you. Best regards, S.Fujita -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130321/bc2ed93f/attachment.htm>