From e3662f2b3623665fba86ff56822716d61c65d921 Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Sun, 7 Dec 2025 14:31:38 +0100 Subject: [PATCH] Add parameters for PBEsol --- assets/parameters.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/assets/parameters.toml b/assets/parameters.toml index 68f5a39a..27d5842d 100644 --- a/assets/parameters.toml +++ b/assets/parameters.toml @@ -147,6 +147,7 @@ d3.zero = {rs6=0.806, s8=1.764, doi="10.1039/c0cp02984j"} [parameter.pbesol] d3.bj = {a1=0.4466, s8=2.9491, a2=6.1742, doi="10.1039/c0cp02984j"} +d3.zero = {rs6=1.345, s8=0.612} [parameter.bpbe] d3.bj = {a1=0.4567, s8=4.0728, a2=4.3908, doi="10.1039/c0cp02984j"}