UT theoretical chemistry code forum

Thanks. I did try EDIFF = 1e-6 and it did not converge. I will try again and get back to you if it doesn't converge.

My system consists of ZnGaO quantum dot (672 atoms) passivated with pseudo hydrogen atoms (H.5 for O and H1.5 for Zn) with 25% Zn atoms replaced with Ga.The H atoms were fixed with selective dynamics. I tried to minimize first with IBRION = 1 and IBRION=2 found that IBRION=1 optimizes better ...

Please disregard the post; I have realized that I made a syntax error. The script doslplot works for me for a single angular momentum projected dos, such a s or d. I would like to see for instance the s projection, the d projection, and the total DOS, all in one plot. What is the usage for that ...

Hi,
I am trying to use the density of state scripts. I typed split_dos command in a directory containing DOSCAR and OUTCAR, and it generated the site (atom) projected DOS. When I type doslplot.pl to get the total DOS, it gives me a usage error message:
usage: doslpot.pl <DOS0 from split-dos>
So I ...