From owner-chemistry-: at :-ccl.net Sat Jun 19 10:32:01 2021 From: "Alma Chen LQChen(~)protonmail.com" To: CCL Subject: CCL: Benchmark test cases for DFT program or VASP? Message-Id: <-54408-210619101107-32713-v+EhYrnItyNRa4bBgdWFlg{}server.ccl.net> X-Original-From: "Alma Chen" Date: Sat, 19 Jun 2021 10:11:05 -0400 Sent to CCL by: "Alma Chen" [LQChen:-:protonmail.com] I am trying to build my workflow of using DFT to predict properties of some materials, but I am not sure if I do it all right, so I think there might be some benchmark test cases for the DFT program, but it seems there are only some test cases for testing if the installation is right. I am not looking for a database of material properties, but a complete test case that includes every step of how to build the model. My question is: where should I find a benchmark test case of my workflow? And if it is not possible to get a benchmark test case for all DFT programs, a test case just for VASP would be also helpful.