Dear All, (1) I normally set the basis manually and then optimize both the Cut-off radius of the first zeta and split norm parameter. However, in most of the optimized bases available on the Siesta site has the soft-confinement potential optimized besides the Cut-off radius. However, I do not turn on the soft-confinement option and use the default setting of "PAO.Soft.Default = false" (Default). So, is it correct to perform basis optimization without using the confinement potential ? I optimize the split-norm parameter for each angular momentum channel. Please advise.
Here is the TZP basis set I optimized for Carbon in the solid-state calculation (Contains diffuse function too). The Corresponding pseudo (GGA-PBE) was generated with the same cut-off of 1.52 for all channels ( 2S, 2P, 3D, 4F). Siesta - 364 was used for the calculation. %block PAO.Basis C 4 n=2 0 3 P 1 S 0.65 7.000 0.000 0.000 1.000 1.000 1.000 n=2 1 3 P 1 S 0.45 7.000 0.000 0.000 1.000 1.000 1.000 n=3 2 1 S 0.15 7.00000 1.00000 n=3 0 1 S 0.15 8.00000 1.00000 %endblock PAO.Basis (2) Do the Optimized values (here, the split-norm parameter) change if the I change the exchange-correlation ? Say for example If I use VDW-DRSLL instead of PBE ? (3) For the same exchange-correlation, if I change the size of the first zeta orbital (Here, 7.0), do I have to reoptimize the basis ? Thank you -- Madan ---------------------------------------- Madan Mithra .L.M Senior Research Fellow Dept.of Physics Indian Institute of Science Bangalore - 560 012 INDIA ......................................... Phone : 91-80-22932313 (Lab) FAX : (080) 360 2602 ----------------------------------------
