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1 parent 61d4927 commit 05d8199Copy full SHA for 05d8199
aiida_cp2k/calculations/__init__.py
@@ -178,7 +178,7 @@ def prepare_for_submission(self, folder):
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except AttributeError:
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raise InputValidationError("K-point sampling for SCF must be given in mesh form.")
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- inp.add_keyword('FORCE_EVAL/DFT/KPOINTS', {'WAVEFUNCTIONS': ' COMPLEX', 'FULL_GRID': '.TRUE.'})
+ inp.add_keyword('FORCE_EVAL/DFT/KPOINTS', {'WAVEFUNCTIONS': ' COMPLEX', 'FULL_GRID': '.FALSE.'})
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inp.add_keyword('FORCE_EVAL/DFT/KPOINTS/SCHEME MONKHORST-PACK', f'{mesh[0]} {mesh[1]} {mesh[2]}')
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with io.open(folder.get_abs_path(self._DEFAULT_INPUT_FILE), mode="w", encoding="utf-8") as fobj:
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