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Meta-GGA calculations require POTCAR files that include information on the kinetic energy density of the core-electrons. To check whether a particular POTCAR contains this information, type: grep kinetic POTCAR This should yield at least the following lines (for each element on the file): kinetic energy-density mkinetic energy-density pseudized and for PAW datasets with partial core corrections: kinetic energy density (partial) 到底需要包含几个字段呢 |
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