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K-points: set FULL_GRID to false (#128)
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aiida_cp2k/calculations/__init__.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -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.'})
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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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