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Since the orbital polarization reduces the symmetry of the electronic structure from tetragonal to orthorhombic, it is essential to disregard all nonorthorhombic symmetry operations during the calculation. To achieve this, we simply neglect all symmetry operations and use the full k -point mesh in all calculations.
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Since the orbital polarization reduces the symmetry of the electronic structure from tetragonal to orthorhombic, it is essential to disregard all nonorthorhombic symmetry operations during the calculation. To achieve this, we simply neglect all symmetry operations and use the full k -point mesh in all calculations.
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Note that due to restrictions in the way the orbital occupations can be initialized, we were not able to systematically converge all four patterns for all considered U values.
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Note that due to restrictions in the way the orbital occupations can be initialized, we were not able to systematically converge all four patterns for all considered U values.
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