From 05d81998b21c35a7f72130a1db62f14932f05930 Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Sat, 20 Mar 2021 17:43:44 +0100 Subject: [PATCH] K-points: set FULL_GRID to false (#128) --- aiida_cp2k/calculations/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/aiida_cp2k/calculations/__init__.py b/aiida_cp2k/calculations/__init__.py index b3448d0e..3b0de0b9 100644 --- a/aiida_cp2k/calculations/__init__.py +++ b/aiida_cp2k/calculations/__init__.py @@ -178,7 +178,7 @@ def prepare_for_submission(self, folder): except AttributeError: raise InputValidationError("K-point sampling for SCF must be given in mesh form.") - inp.add_keyword('FORCE_EVAL/DFT/KPOINTS', {'WAVEFUNCTIONS': ' COMPLEX', 'FULL_GRID': '.TRUE.'}) + inp.add_keyword('FORCE_EVAL/DFT/KPOINTS', {'WAVEFUNCTIONS': ' COMPLEX', 'FULL_GRID': '.FALSE.'}) inp.add_keyword('FORCE_EVAL/DFT/KPOINTS/SCHEME MONKHORST-PACK', f'{mesh[0]} {mesh[1]} {mesh[2]}') with io.open(folder.get_abs_path(self._DEFAULT_INPUT_FILE), mode="w", encoding="utf-8") as fobj: