mirror of https://github.com/abinit/abinit.git
113 lines
4.6 KiB
Plaintext
113 lines
4.6 KiB
Plaintext
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# ABINIT package : 1DM file
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# Primitive vectors of the periodic cell (bohr)
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# R(1)= 0.00000 3.50000 3.50000
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# R(2)= 3.50000 0.00000 3.50000
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# R(3)= 3.50000 3.50000 0.00000
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# Atom list Reduced coordinates Cartesian coordinates (bohr)
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# C(1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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# C(2) 0.25000 0.25000 0.25000 1.75000 1.75000 1.75000
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#================================================================================
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# Projection along the first dimension
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# Red. coord. Mean KS potential Linear density
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# (Hartree unit) (electron/red. unit)
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0.0000 -1.735311E-01 1.057026E+01
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0.0417 -2.119730E-01 1.165999E+01
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0.0833 -2.376576E-01 1.251489E+01
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0.1250 -2.468246E-01 1.284302E+01
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0.1667 -2.376576E-01 1.251489E+01
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0.2083 -2.119730E-01 1.165999E+01
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0.2500 -1.735311E-01 1.057026E+01
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0.2917 -1.255993E-01 9.499728E+00
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0.3333 -7.028617E-02 8.537828E+00
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0.3750 -8.971773E-03 7.645042E+00
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0.4167 5.627056E-02 6.774654E+00
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0.4583 1.208088E-01 5.947073E+00
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0.5000 1.777260E-01 5.232208E+00
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0.5417 2.209460E-01 4.695675E+00
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0.5833 2.474783E-01 4.370155E+00
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0.6250 2.564033E-01 4.261965E+00
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0.6667 2.474783E-01 4.370155E+00
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0.7083 2.209460E-01 4.695675E+00
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0.7500 1.777260E-01 5.232208E+00
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0.7917 1.208088E-01 5.947073E+00
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0.8333 5.627056E-02 6.774654E+00
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0.8750 -8.971773E-03 7.645042E+00
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0.9167 -7.028617E-02 8.537828E+00
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0.9583 -1.255993E-01 9.499728E+00
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# Cell mean : 2.775558E-17 8.000000E+00
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#================================================================================
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# Projection along the second dimension
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# Red. coord. Mean KS potential Linear density
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# (Hartree unit) (electron/red. unit)
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0.0000 -1.735311E-01 1.057026E+01
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0.0417 -2.119730E-01 1.165999E+01
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0.0833 -2.376576E-01 1.251489E+01
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0.1250 -2.468246E-01 1.284302E+01
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0.1667 -2.376576E-01 1.251489E+01
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0.2083 -2.119730E-01 1.165999E+01
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0.2500 -1.735311E-01 1.057026E+01
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0.2917 -1.255993E-01 9.499728E+00
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0.3333 -7.028617E-02 8.537828E+00
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0.3750 -8.971773E-03 7.645042E+00
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0.4167 5.627056E-02 6.774654E+00
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0.4583 1.208088E-01 5.947073E+00
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0.5000 1.777260E-01 5.232208E+00
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0.5417 2.209460E-01 4.695675E+00
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0.5833 2.474783E-01 4.370155E+00
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0.6250 2.564033E-01 4.261965E+00
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0.6667 2.474783E-01 4.370155E+00
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0.7083 2.209460E-01 4.695675E+00
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0.7500 1.777260E-01 5.232208E+00
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0.7917 1.208088E-01 5.947073E+00
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0.8333 5.627056E-02 6.774654E+00
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0.8750 -8.971773E-03 7.645042E+00
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0.9167 -7.028617E-02 8.537828E+00
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0.9583 -1.255993E-01 9.499728E+00
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# Cell mean : 1.387779E-17 8.000000E+00
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#================================================================================
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# Projection along the third dimension
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# Red. coord. Mean KS potential Linear density
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# (Hartree unit) (electron/red. unit)
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0.0000 -1.735311E-01 1.057026E+01
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0.0417 -2.119730E-01 1.165999E+01
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0.0833 -2.376576E-01 1.251489E+01
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0.1250 -2.468246E-01 1.284302E+01
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0.1667 -2.376576E-01 1.251489E+01
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0.2083 -2.119730E-01 1.165999E+01
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0.2500 -1.735311E-01 1.057026E+01
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0.2917 -1.255993E-01 9.499728E+00
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0.3333 -7.028617E-02 8.537828E+00
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0.3750 -8.971773E-03 7.645042E+00
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0.4167 5.627056E-02 6.774654E+00
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0.4583 1.208088E-01 5.947073E+00
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0.5000 1.777260E-01 5.232208E+00
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0.5417 2.209460E-01 4.695675E+00
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0.5833 2.474783E-01 4.370155E+00
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0.6250 2.564033E-01 4.261965E+00
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0.6667 2.474783E-01 4.370155E+00
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0.7083 2.209460E-01 4.695675E+00
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0.7500 1.777260E-01 5.232208E+00
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0.7917 1.208088E-01 5.947073E+00
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0.8333 5.627056E-02 6.774654E+00
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0.8750 -8.971773E-03 7.645042E+00
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0.9167 -7.028617E-02 8.537828E+00
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0.9583 -1.255993E-01 9.499728E+00
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# Cell mean : 0.000000E+00 8.000000E+00
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#================================================================================
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