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2bb45c775c
This test suite is based on V d-projectors in SrVO3. The data have been recalculated to obtain the correct format of LOCPROJ. Also, some small but important changes are introduced to the LOCPROJ parser and class ElectronicStructure. Specifically, eigenvalues, Fermi-weights, and Fermi level are now read from LOCPROJ instead of EIGENVAL and DOSCAR. Besides, LOCPROJ now provides the value of NCDIJ instead of NSPIN. Basically, with these changes EIGENVAL and DOSCAR are no longer needed. Although corresponding parseres will remain in 'vaspio.py' they will not be used for standard operations.
11 lines
688 B
Plaintext
11 lines
688 B
Plaintext
density matrix: [[[[ 0.48051801 -0.00059489 0.00000482 -0.00058151 -0.00000012]
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[-0.00059489 0.48106558 0.00000231 0.00070567 -0.00001428]
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[ 0.00000482 0.00000231 0.22376445 0.00000211 0.00000001]
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[-0.00058151 0.00070567 0.00000211 0.48455255 0.00001417]
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[-0.00000012 -0.00001428 0.00000001 0.00001417 0.22394771]]]]
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overlap matrix: [[[[ 0.88283203 0. -0. 0. -0. ]
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[ 0. 0.88283203 -0. 0. 0. ]
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[-0. -0. 0.48099646 -0. 0. ]
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[ 0. 0. -0. 0.88283204 -0. ]
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[-0. 0. 0. -0. 0.48082534]]]]
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