Dear Andrei, Thank you for your suggestion. I found the lectures in the Siesta tutorials. About the pseudopotential powerpoint. there seems some detail. but unfortunately, no explanation there. Only several Data Graph, a little different to understand it. for example .PPT shows Generation Mechanics $ pg.sh Si.tm2.inp Calculation for Si.tm2 completed. Output in directory Si.tm2 $ ls Si.tm2 AECHARGE AEWFNR3 PSLOGD3 PSPOTR3 PSWFNR3 charge.gplot AELOGD0 CHARGE PSPOTQ0 PSWFNQ0 RHO charge.gps AELOGD1 INP PSPOTQ1 PSWFNQ1 SCRPSPOTR0 pots.gplot AELOGD2 OUT PSPOTQ2 PSWFNQ2 SCRPSPOTR1 pots.gps AELOGD3 PSCHARGE PSPOTQ3 PSWFNQ3 SCRPSPOTR2 pseudo.gplot AEWFNR0 PSLOGD0 PSPOTR0 PSWFNR0 SCRPSPOTR3 pseudo.gps AEWFNR1 PSLOGD1 PSPOTR1 PSWFNR1 VPSFMT pt.gplot AEWFNR2 PSLOGD2 PSPOTR2 PSWFNR2 VPSOUT pt.gps $ cd Si.tm2 $ $ # PLOTTING $ $ gnuplot pseudo.gps ==> Postscript output in pseudo.ps and then several picture were showed, AE wfn l=0,1,2,3 ;PS wfn=0,1,2,3.;AE logder l=0,1,2,3 PS logder l=0,1,2,3
l = 0,1,2,3 Pseudopot r ; l=0 Pseudopot q: and the "AE core charge ;AE valence charge; PS core charge; PS valence charge" It seems he wants to compare the AE and PS data. So I have several questions (1) if the data between AE and PS is simlilar, it means this PS is very good? (2)but what is the "wfn "meaning, the ppt is in the attactment. (3)and how to decide the orbital and electrons when we construct the pseudo to make sure the data between AE and the PS is almost same? (3)Is there anything that we should pay attention to ? Thank you very much. Fen
