mirror of https://github.com/abinit/abinit.git
404 lines
16 KiB
Plaintext
404 lines
16 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 5.34159 5.34159
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# R(2)= 5.34159 0.00000 5.34159
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# R(3)= 5.34159 5.34159 0.00000
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# Atom list Reduced coordinates Cartesian coordinates (bohr)
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# Ga(1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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# As(2) 0.25000 0.25000 0.25000 2.67080 2.67080 2.67080
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#================================================================================
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# Projection along the first dimension
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# Spinor up up
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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 -1.458468E+02 7.583471E+01
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0.0417 -7.349566E+00 7.972230E+01
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0.0833 -6.894423E+00 8.095729E+01
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0.1250 -7.114703E+00 8.057286E+01
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0.1667 -8.028957E+00 7.893231E+01
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0.2083 -8.974345E+00 7.605422E+01
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0.2500 -1.572179E+02 7.165912E+01
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0.2917 -7.776992E+00 6.505967E+01
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0.3333 -5.958857E+00 5.565212E+01
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0.3750 -4.093229E+00 4.435194E+01
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0.4167 -2.635659E+00 3.286399E+01
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0.4583 -1.378742E+00 2.311975E+01
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0.5000 -1.734723E-01 1.634095E+01
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0.5417 5.167145E-01 1.227986E+01
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0.5833 5.589462E-01 9.971182E+00
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0.6250 5.723260E-01 8.673984E+00
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0.6667 5.632443E-01 8.141239E+00
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0.7083 5.308012E-01 8.963717E+00
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0.7500 -6.388473E-02 1.208201E+01
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0.7917 -6.781836E-01 1.877036E+01
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0.8333 -1.526936E+00 2.929038E+01
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0.8750 -2.472033E+00 4.249867E+01
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0.9167 -3.719175E+00 5.622460E+01
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0.9583 -5.465019E+00 6.798512E+01
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# Cell mean : -1.560945E+01 4.400010E+01
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# Projection along the first dimension
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# Spinor down down
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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 -3.570327E-01 2.733178E-03
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0.0417 -4.210882E-01 3.677547E-03
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0.0833 -4.699305E-01 4.901274E-03
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0.1250 -5.308682E-01 6.299295E-03
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0.1667 -5.986260E-01 7.001005E-03
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0.2083 -6.451723E-01 6.254973E-03
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0.2500 -6.309031E-01 4.081447E-03
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0.2917 -5.230345E-01 1.047588E-03
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0.3333 -3.235702E-01 -2.168708E-03
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0.3750 -7.415105E-02 -4.818684E-03
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0.4167 1.605105E-01 -6.099920E-03
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0.4583 3.320313E-01 -5.624397E-03
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0.5000 4.429146E-01 -3.959801E-03
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0.5417 5.167145E-01 -2.300789E-03
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0.5833 5.589462E-01 -1.385780E-03
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0.6250 5.723260E-01 -1.062740E-03
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0.6667 5.632443E-01 -8.746383E-04
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0.7083 5.308012E-01 -8.262214E-04
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0.7500 4.771921E-01 -1.285722E-03
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0.7917 3.970318E-01 -2.161841E-03
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0.8333 2.681078E-01 -2.644252E-03
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0.8750 9.272428E-02 -1.974018E-03
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0.9167 -9.085315E-02 -2.965954E-04
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0.9583 -2.473147E-01 1.487800E-03
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# Cell mean : 8.326673E-17 -5.421011E-19
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# Projection along the first dimension
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# Spinor up down
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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 -3.570327E-01 -2.733178E-03
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0.0417 -4.210882E-01 -3.677547E-03
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0.0833 -4.699305E-01 -4.901274E-03
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0.1250 -5.308682E-01 -6.299295E-03
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0.1667 -5.986260E-01 -7.001005E-03
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0.2083 -6.451723E-01 -6.254973E-03
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0.2500 -6.309031E-01 -4.081447E-03
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0.2917 -5.230345E-01 -1.047588E-03
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0.3333 -3.235702E-01 2.168708E-03
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0.3750 -7.415105E-02 4.818684E-03
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0.4167 1.605105E-01 6.099920E-03
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0.4583 3.320313E-01 5.624397E-03
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0.5000 4.429146E-01 3.959801E-03
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0.5417 5.167145E-01 2.300789E-03
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0.5833 5.589462E-01 1.385780E-03
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0.6250 5.723260E-01 1.062740E-03
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0.6667 5.632443E-01 8.746383E-04
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0.7083 5.308012E-01 8.262214E-04
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0.7500 4.771921E-01 1.285722E-03
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0.7917 3.970318E-01 2.161841E-03
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0.8333 2.681078E-01 2.644252E-03
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0.8750 9.272428E-02 1.974018E-03
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0.9167 -9.085315E-02 2.965954E-04
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0.9583 -2.473147E-01 -1.487800E-03
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# Cell mean : 8.326673E-17 5.421011E-19
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# Projection along the first dimension
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# Spinor down up
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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 -3.570327E-01 -2.733178E-03
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0.0417 -4.210882E-01 -3.677547E-03
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0.0833 -4.699305E-01 -4.901274E-03
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0.1250 -5.308682E-01 -6.299295E-03
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0.1667 -5.986260E-01 -7.001005E-03
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0.2083 -6.451723E-01 -6.254973E-03
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0.2500 -6.309031E-01 -4.081447E-03
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0.2917 -5.230345E-01 -1.047588E-03
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0.3333 -3.235702E-01 2.168708E-03
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0.3750 -7.415105E-02 4.818684E-03
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0.4167 1.605105E-01 6.099920E-03
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0.4583 3.320313E-01 5.624397E-03
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0.5000 4.429146E-01 3.959801E-03
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0.5417 5.167145E-01 2.300789E-03
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0.5833 5.589462E-01 1.385780E-03
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0.6250 5.723260E-01 1.062740E-03
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0.6667 5.632443E-01 8.746383E-04
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0.7083 5.308012E-01 8.262214E-04
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0.7500 4.771921E-01 1.285722E-03
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0.7917 3.970318E-01 2.161841E-03
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0.8333 2.681078E-01 2.644252E-03
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0.8750 9.272428E-02 1.974018E-03
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0.9167 -9.085315E-02 2.965954E-04
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0.9583 -2.473147E-01 -1.487800E-03
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# Cell mean : 8.326673E-17 2.168404E-19
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#================================================================================
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# Projection along the second dimension
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# Spinor up up
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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 -1.458468E+02 7.583471E+01
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0.0417 -7.349566E+00 7.972230E+01
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0.0833 -6.894423E+00 8.095729E+01
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0.1250 -7.114703E+00 8.057286E+01
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0.1667 -8.028957E+00 7.893231E+01
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0.2083 -8.974345E+00 7.605422E+01
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0.2500 -1.572179E+02 7.165912E+01
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0.2917 -7.776992E+00 6.505967E+01
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0.3333 -5.958857E+00 5.565212E+01
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0.3750 -4.093229E+00 4.435194E+01
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0.4167 -2.635659E+00 3.286399E+01
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0.4583 -1.378742E+00 2.311975E+01
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0.5000 -1.734723E-01 1.634095E+01
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0.5417 5.167145E-01 1.227986E+01
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0.5833 5.589462E-01 9.971182E+00
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0.6250 5.723260E-01 8.673984E+00
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0.6667 5.632443E-01 8.141239E+00
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0.7083 5.308012E-01 8.963717E+00
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0.7500 -6.388473E-02 1.208201E+01
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0.7917 -6.781836E-01 1.877036E+01
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0.8333 -1.526936E+00 2.929038E+01
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0.8750 -2.472033E+00 4.249867E+01
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0.9167 -3.719175E+00 5.622460E+01
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0.9583 -5.465019E+00 6.798512E+01
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# Cell mean : -1.560945E+01 4.400010E+01
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# Projection along the second dimension
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# Spinor down down
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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 -3.570327E-01 -2.733178E-03
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0.0417 -4.210882E-01 -3.677547E-03
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0.0833 -4.699305E-01 -4.901274E-03
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0.1250 -5.308682E-01 -6.299295E-03
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0.1667 -5.986260E-01 -7.001005E-03
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0.2083 -6.451723E-01 -6.254973E-03
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0.2500 -6.309031E-01 -4.081447E-03
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0.2917 -5.230345E-01 -1.047588E-03
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0.3333 -3.235702E-01 2.168708E-03
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0.3750 -7.415105E-02 4.818684E-03
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0.4167 1.605105E-01 6.099920E-03
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0.4583 3.320313E-01 5.624397E-03
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0.5000 4.429146E-01 3.959801E-03
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0.5417 5.167145E-01 2.300789E-03
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0.5833 5.589462E-01 1.385780E-03
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0.6250 5.723260E-01 1.062740E-03
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0.6667 5.632443E-01 8.746383E-04
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0.7083 5.308012E-01 8.262214E-04
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0.7500 4.771921E-01 1.285722E-03
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0.7917 3.970318E-01 2.161841E-03
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0.8333 2.681078E-01 2.644252E-03
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0.8750 9.272428E-02 1.974018E-03
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0.9167 -9.085315E-02 2.965954E-04
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0.9583 -2.473147E-01 -1.487800E-03
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# Cell mean : -2.775558E-17 -1.084202E-19
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# Projection along the second dimension
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# Spinor up down
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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 -3.570327E-01 2.733178E-03
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0.0417 -4.210882E-01 3.677547E-03
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0.0833 -4.699305E-01 4.901274E-03
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0.1250 -5.308682E-01 6.299295E-03
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0.1667 -5.986260E-01 7.001005E-03
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0.2083 -6.451723E-01 6.254973E-03
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0.2500 -6.309031E-01 4.081447E-03
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0.2917 -5.230345E-01 1.047588E-03
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0.3333 -3.235702E-01 -2.168708E-03
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0.3750 -7.415105E-02 -4.818684E-03
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0.4167 1.605105E-01 -6.099920E-03
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0.4583 3.320313E-01 -5.624397E-03
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0.5000 4.429146E-01 -3.959801E-03
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0.5417 5.167145E-01 -2.300789E-03
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0.5833 5.589462E-01 -1.385780E-03
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0.6250 5.723260E-01 -1.062740E-03
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0.6667 5.632443E-01 -8.746383E-04
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0.7083 5.308012E-01 -8.262214E-04
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0.7500 4.771921E-01 -1.285722E-03
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0.7917 3.970318E-01 -2.161841E-03
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0.8333 2.681078E-01 -2.644252E-03
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0.8750 9.272428E-02 -1.974018E-03
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0.9167 -9.085315E-02 -2.965954E-04
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0.9583 -2.473147E-01 1.487800E-03
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# Cell mean : -2.775558E-17 -5.421011E-19
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# Projection along the second dimension
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# Spinor down up
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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 -3.570327E-01 -2.733178E-03
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0.0417 -4.210882E-01 -3.677547E-03
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0.0833 -4.699305E-01 -4.901274E-03
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0.1250 -5.308682E-01 -6.299295E-03
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0.1667 -5.986260E-01 -7.001005E-03
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0.2083 -6.451723E-01 -6.254973E-03
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0.2500 -6.309031E-01 -4.081447E-03
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0.2917 -5.230345E-01 -1.047588E-03
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0.3333 -3.235702E-01 2.168708E-03
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0.3750 -7.415105E-02 4.818684E-03
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0.4167 1.605105E-01 6.099920E-03
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0.4583 3.320313E-01 5.624397E-03
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0.5000 4.429146E-01 3.959801E-03
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0.5417 5.167145E-01 2.300789E-03
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0.5833 5.589462E-01 1.385780E-03
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0.6250 5.723260E-01 1.062740E-03
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0.6667 5.632443E-01 8.746383E-04
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0.7083 5.308012E-01 8.262214E-04
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0.7500 4.771921E-01 1.285722E-03
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0.7917 3.970318E-01 2.161841E-03
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0.8333 2.681078E-01 2.644252E-03
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0.8750 9.272428E-02 1.974018E-03
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0.9167 -9.085315E-02 2.965954E-04
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0.9583 -2.473147E-01 -1.487800E-03
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# Cell mean : -2.775558E-17 -3.252607E-19
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#================================================================================
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# Projection along the third dimension
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# Spinor up up
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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 -1.458468E+02 7.583471E+01
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0.0417 -7.349566E+00 7.972230E+01
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0.0833 -6.894423E+00 8.095729E+01
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0.1250 -7.114703E+00 8.057286E+01
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0.1667 -8.028957E+00 7.893231E+01
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0.2083 -8.974345E+00 7.605422E+01
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0.2500 -1.572179E+02 7.165912E+01
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0.2917 -7.776992E+00 6.505967E+01
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0.3333 -5.958857E+00 5.565212E+01
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0.3750 -4.093229E+00 4.435194E+01
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0.4167 -2.635659E+00 3.286399E+01
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0.4583 -1.378742E+00 2.311975E+01
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0.5000 -1.734723E-01 1.634095E+01
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0.5417 5.167145E-01 1.227986E+01
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0.5833 5.589462E-01 9.971182E+00
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0.6250 5.723260E-01 8.673984E+00
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0.6667 5.632443E-01 8.141239E+00
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0.7083 5.308012E-01 8.963717E+00
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0.7500 -6.388473E-02 1.208201E+01
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0.7917 -6.781836E-01 1.877036E+01
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0.8333 -1.526936E+00 2.929038E+01
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0.8750 -2.472033E+00 4.249867E+01
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0.9167 -3.719175E+00 5.622460E+01
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0.9583 -5.465019E+00 6.798512E+01
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# Cell mean : -1.560945E+01 4.400010E+01
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# Projection along the third dimension
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# Spinor down down
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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 -3.570327E-01 -2.733178E-03
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0.0417 -4.210882E-01 -3.677547E-03
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0.0833 -4.699305E-01 -4.901274E-03
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0.1250 -5.308682E-01 -6.299295E-03
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0.1667 -5.986260E-01 -7.001005E-03
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0.2083 -6.451723E-01 -6.254973E-03
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0.2500 -6.309031E-01 -4.081447E-03
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0.2917 -5.230345E-01 -1.047588E-03
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0.3333 -3.235702E-01 2.168708E-03
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0.3750 -7.415105E-02 4.818684E-03
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0.4167 1.605105E-01 6.099920E-03
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0.4583 3.320313E-01 5.624397E-03
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0.5000 4.429146E-01 3.959801E-03
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0.5417 5.167145E-01 2.300789E-03
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0.5833 5.589462E-01 1.385780E-03
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0.6250 5.723260E-01 1.062740E-03
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0.6667 5.632443E-01 8.746383E-04
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0.7083 5.308012E-01 8.262214E-04
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0.7500 4.771921E-01 1.285722E-03
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0.7917 3.970318E-01 2.161841E-03
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0.8333 2.681078E-01 2.644252E-03
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0.8750 9.272428E-02 1.974018E-03
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0.9167 -9.085315E-02 2.965954E-04
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0.9583 -2.473147E-01 -1.487800E-03
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# Cell mean : 1.665335E-16 5.421011E-19
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# Projection along the third dimension
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# Spinor up down
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# Red. coord. Mean KS potential Linear density
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# (Hartree unit) (electron/red. unit)
|
|
0.0000 -3.570327E-01 -2.733178E-03
|
|
0.0417 -4.210882E-01 -3.677547E-03
|
|
0.0833 -4.699305E-01 -4.901274E-03
|
|
0.1250 -5.308682E-01 -6.299295E-03
|
|
0.1667 -5.986260E-01 -7.001005E-03
|
|
0.2083 -6.451723E-01 -6.254973E-03
|
|
0.2500 -6.309031E-01 -4.081447E-03
|
|
0.2917 -5.230345E-01 -1.047588E-03
|
|
0.3333 -3.235702E-01 2.168708E-03
|
|
0.3750 -7.415105E-02 4.818684E-03
|
|
0.4167 1.605105E-01 6.099920E-03
|
|
0.4583 3.320313E-01 5.624397E-03
|
|
0.5000 4.429146E-01 3.959801E-03
|
|
0.5417 5.167145E-01 2.300789E-03
|
|
0.5833 5.589462E-01 1.385780E-03
|
|
0.6250 5.723260E-01 1.062740E-03
|
|
0.6667 5.632443E-01 8.746383E-04
|
|
0.7083 5.308012E-01 8.262214E-04
|
|
0.7500 4.771921E-01 1.285722E-03
|
|
0.7917 3.970318E-01 2.161841E-03
|
|
0.8333 2.681078E-01 2.644252E-03
|
|
0.8750 9.272428E-02 1.974018E-03
|
|
0.9167 -9.085315E-02 2.965954E-04
|
|
0.9583 -2.473147E-01 -1.487800E-03
|
|
|
|
# Cell mean : 1.665335E-16 8.673617E-19
|
|
|
|
# Projection along the third dimension
|
|
# Spinor down up
|
|
|
|
# Red. coord. Mean KS potential Linear density
|
|
# (Hartree unit) (electron/red. unit)
|
|
0.0000 -3.570327E-01 2.733178E-03
|
|
0.0417 -4.210882E-01 3.677547E-03
|
|
0.0833 -4.699305E-01 4.901274E-03
|
|
0.1250 -5.308682E-01 6.299295E-03
|
|
0.1667 -5.986260E-01 7.001005E-03
|
|
0.2083 -6.451723E-01 6.254973E-03
|
|
0.2500 -6.309031E-01 4.081447E-03
|
|
0.2917 -5.230345E-01 1.047588E-03
|
|
0.3333 -3.235702E-01 -2.168708E-03
|
|
0.3750 -7.415105E-02 -4.818684E-03
|
|
0.4167 1.605105E-01 -6.099920E-03
|
|
0.4583 3.320313E-01 -5.624397E-03
|
|
0.5000 4.429146E-01 -3.959801E-03
|
|
0.5417 5.167145E-01 -2.300789E-03
|
|
0.5833 5.589462E-01 -1.385780E-03
|
|
0.6250 5.723260E-01 -1.062740E-03
|
|
0.6667 5.632443E-01 -8.746383E-04
|
|
0.7083 5.308012E-01 -8.262214E-04
|
|
0.7500 4.771921E-01 -1.285722E-03
|
|
0.7917 3.970318E-01 -2.161841E-03
|
|
0.8333 2.681078E-01 -2.644252E-03
|
|
0.8750 9.272428E-02 -1.974018E-03
|
|
0.9167 -9.085315E-02 -2.965954E-04
|
|
0.9583 -2.473147E-01 1.487800E-03
|
|
|
|
# Cell mean : 1.665335E-16 -6.505213E-19
|
|
|
|
|
|
#================================================================================
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