From 8e67efe7f374d03ce8c2f3456bb933626dfca6d6 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Sun, 17 Dec 2023 09:54:42 +0100 Subject: [PATCH] Let SCF iteration converge for this test, because an SCF convergence failure is now an error and causes an abort. --- examples/single_calculations/example_precision.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/single_calculations/example_precision.py b/examples/single_calculations/example_precision.py index 0630595..d4e5d83 100644 --- a/examples/single_calculations/example_precision.py +++ b/examples/single_calculations/example_precision.py @@ -63,7 +63,7 @@ def example_precision(cp2k_code): "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", "POTENTIAL_FILE_NAME": "GTH_POTENTIALS", "SCF": { - "MAX_SCF": 1, + "MAX_SCF": 10, }, "XC": { "XC_FUNCTIONAL": {