In data 01 settembre 2009 alle ore 10:18:36, Bertrand SITAMTZE <siyouber at yahoo.fr> ha scritto: > 1S 1 0 2.00 -3.84792392914 0.75000000000 1.10000000000 2S > 2 0 0.80 -0.22057651078 0.75000000000 1.10000000000 2P 2 > 1 0.20 -0.08952793836 0.75000000000 1.10000000000
Dear Betrand, if you want to use the eigenvalue energy for a reference orbital you don't have to copy it from the all-electron calculation: just use 0.00 instead and it will work. Also note that doing an ultrasoft pseudopotential you'll need at least two reference wavefunctions per value of l. In your specific case I would use 2 2s and 2 2p but only one 1s (it has the same l as 2s). best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/