On Thursday 05 May 2005 14:16, Shaorui Sun wrote: > I have change the value of "zval" from 2 to 12,but the output > information is still seems like that of last time [...]
You were using pseudotype=2 with only one state per angular momentum (you can) and E=0.15 Ry for 3d: > 4S 1 0 2.00 0.00 2.30 2.30 1 > 4P 2 1 0.00 0.00 2.30 2.30 1 > 3D 3 2 10.00 0.15 2.30 2.30 1 You should use instead the bound state energy for 3d (specify 0.00 instead of 0.15). Note that the resulting PP will be horribly hard. P. -- Paolo Giannozzi e-mail: p.giannozzi at sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
