Dear Miguel, Please have a look at Figures 1 and 6 --both dealing with bulk Pt-- on the following paper:
http://www.sciencedirect.com/science/article/pii/S0927025614007940 All pseudos discussed on that paper are available as a zip file free of charge at: http://www.sciencedirect.com/science/article/pii/S2352340914000353 When you contrast pseudos, do make sure lattice constants and band structures match all-elecron (pseudopotential-free) values. Best regards, -Salvador ________________________________ From: [email protected] <[email protected]> on behalf of Miguel Ruphuy <[email protected]> Sent: Saturday, January 16, 2016 9:47 AM To: [email protected] Subject: [SIESTA-L] Problem with pseudopotential I think Hi, So, I am new at this. So, I am trying to reproduce the results of the following paper: doi: 10.1149/1.1856988 (J. K. Nørskova et al. ,Trends in the Exchange Current for Hydrogen Evolution) So, I got a decent result for Au. For the adsorption energy of hydrogen (at 0.25ML coverage) I got 0.20 whereas they got 0.21. Now, I tried again for Pt (at 0.25ML coverage) and I got -21.37. (It should be -0.33 according to the paper). So, I though it was the pseudo potential. I found two other pseudopotentials in internet and I got -0.47 and -0.51 respectively. So, I was wondering how can I get a pseudopotential that works? In the paper they used ultra-soft pseudopotentials, but I think it doesn't work on Siesta right? Thanks, Miguel
