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 7.583474E+01
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0.0417 -7.349556E+00 7.972233E+01
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0.0833 -6.894414E+00 8.095732E+01
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0.1250 -7.114697E+00 8.057288E+01
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0.1667 -8.028953E+00 7.893233E+01
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0.2083 -8.974343E+00 7.605422E+01
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0.2500 -1.572179E+02 7.165909E+01
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0.2917 -7.776995E+00 6.505963E+01
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0.3333 -5.958859E+00 5.565206E+01
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0.3750 -4.093229E+00 4.435187E+01
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0.4167 -2.635658E+00 3.286393E+01
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0.4583 -1.378740E+00 2.311971E+01
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0.5000 -1.734692E-01 1.634092E+01
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0.5417 5.167180E-01 1.227985E+01
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0.5833 5.589496E-01 9.971175E+00
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0.6250 5.723288E-01 8.673987E+00
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0.6667 5.632463E-01 8.141252E+00
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0.7083 5.308022E-01 8.963744E+00
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0.7500 -6.388188E-02 1.208205E+01
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0.7917 -6.781791E-01 1.877040E+01
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0.8333 -1.526930E+00 2.929041E+01
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0.8750 -2.472025E+00 4.249870E+01
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0.9167 -3.719166E+00 5.622462E+01
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0.9583 -5.465009E+00 6.798515E+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 -3.570354E-01 2.714812E-03
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0.0417 -4.210908E-01 3.654467E-03
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0.0833 -4.699328E-01 4.876565E-03
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0.1250 -5.308700E-01 6.274460E-03
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0.1667 -5.986274E-01 6.976382E-03
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0.2083 -6.451734E-01 6.231812E-03
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0.2500 -6.309037E-01 4.063191E-03
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0.2917 -5.230346E-01 1.038467E-03
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0.3333 -3.235696E-01 -2.166776E-03
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0.3750 -7.414968E-02 -4.807791E-03
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0.4167 1.605127E-01 -6.084824E-03
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0.4583 3.320342E-01 -5.609450E-03
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0.5000 4.429179E-01 -3.946750E-03
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0.5417 5.167180E-01 -2.288864E-03
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0.5833 5.589496E-01 -1.373338E-03
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0.6250 5.723288E-01 -1.048605E-03
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0.6667 5.632463E-01 -8.586128E-04
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0.7083 5.308022E-01 -8.089895E-04
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0.7500 4.771920E-01 -1.268527E-03
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0.7917 3.970307E-01 -2.146302E-03
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0.8333 2.681061E-01 -2.632304E-03
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0.8750 9.272204E-02 -1.967865E-03
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0.9167 -9.085569E-02 -2.983357E-04
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0.9583 -2.473174E-01 1.477179E-03
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# Cell mean : 2.775558E-17 2.168404E-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 -3.570354E-01 -2.714812E-03
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0.0417 -4.210908E-01 -3.654467E-03
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0.0833 -4.699328E-01 -4.876565E-03
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0.1250 -5.308700E-01 -6.274460E-03
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0.1667 -5.986274E-01 -6.976382E-03
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0.2083 -6.451734E-01 -6.231812E-03
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0.2500 -6.309037E-01 -4.063191E-03
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0.2917 -5.230346E-01 -1.038467E-03
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0.3333 -3.235696E-01 2.166776E-03
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0.3750 -7.414968E-02 4.807791E-03
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0.4167 1.605127E-01 6.084824E-03
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0.4583 3.320342E-01 5.609450E-03
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0.5000 4.429179E-01 3.946750E-03
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0.5417 5.167180E-01 2.288864E-03
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0.5833 5.589496E-01 1.373338E-03
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0.6250 5.723288E-01 1.048605E-03
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0.6667 5.632463E-01 8.586128E-04
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0.7083 5.308022E-01 8.089895E-04
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0.7500 4.771920E-01 1.268527E-03
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0.7917 3.970307E-01 2.146302E-03
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0.8333 2.681061E-01 2.632304E-03
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0.8750 9.272204E-02 1.967865E-03
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0.9167 -9.085569E-02 2.983357E-04
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0.9583 -2.473174E-01 -1.477179E-03
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# Cell mean : 2.775558E-17 4.336809E-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 -3.570354E-01 -2.714812E-03
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0.0417 -4.210908E-01 -3.654467E-03
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0.0833 -4.699328E-01 -4.876565E-03
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0.1250 -5.308700E-01 -6.274460E-03
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0.1667 -5.986274E-01 -6.976382E-03
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0.2083 -6.451734E-01 -6.231812E-03
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0.2500 -6.309037E-01 -4.063191E-03
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0.2917 -5.230346E-01 -1.038467E-03
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0.3333 -3.235696E-01 2.166776E-03
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0.3750 -7.414968E-02 4.807791E-03
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0.4167 1.605127E-01 6.084824E-03
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0.4583 3.320342E-01 5.609450E-03
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0.5000 4.429179E-01 3.946750E-03
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0.5417 5.167180E-01 2.288864E-03
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0.5833 5.589496E-01 1.373338E-03
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0.6250 5.723288E-01 1.048605E-03
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0.6667 5.632463E-01 8.586128E-04
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0.7083 5.308022E-01 8.089895E-04
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0.7500 4.771920E-01 1.268527E-03
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0.7917 3.970307E-01 2.146302E-03
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0.8333 2.681061E-01 2.632304E-03
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0.8750 9.272204E-02 1.967865E-03
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0.9167 -9.085569E-02 2.983357E-04
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0.9583 -2.473174E-01 -1.477179E-03
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# Cell mean : 2.775558E-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 7.583474E+01
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0.0417 -7.349556E+00 7.972233E+01
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0.0833 -6.894414E+00 8.095732E+01
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0.1250 -7.114697E+00 8.057288E+01
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0.1667 -8.028953E+00 7.893233E+01
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0.2083 -8.974343E+00 7.605422E+01
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0.2500 -1.572179E+02 7.165909E+01
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0.2917 -7.776995E+00 6.505963E+01
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0.3333 -5.958859E+00 5.565206E+01
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0.3750 -4.093229E+00 4.435187E+01
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0.4167 -2.635658E+00 3.286393E+01
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0.4583 -1.378740E+00 2.311971E+01
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0.5000 -1.734692E-01 1.634092E+01
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0.5417 5.167180E-01 1.227985E+01
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0.5833 5.589496E-01 9.971175E+00
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0.6250 5.723288E-01 8.673987E+00
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0.6667 5.632463E-01 8.141252E+00
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0.7083 5.308022E-01 8.963744E+00
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0.7500 -6.388188E-02 1.208205E+01
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0.7917 -6.781791E-01 1.877040E+01
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0.8333 -1.526930E+00 2.929041E+01
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0.8750 -2.472025E+00 4.249870E+01
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0.9167 -3.719166E+00 5.622462E+01
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0.9583 -5.465009E+00 6.798515E+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 -3.570354E-01 -2.714812E-03
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0.0417 -4.210908E-01 -3.654467E-03
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0.0833 -4.699328E-01 -4.876565E-03
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0.1250 -5.308700E-01 -6.274460E-03
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0.1667 -5.986274E-01 -6.976382E-03
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0.2083 -6.451734E-01 -6.231812E-03
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0.2500 -6.309037E-01 -4.063191E-03
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0.2917 -5.230346E-01 -1.038467E-03
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0.3333 -3.235696E-01 2.166776E-03
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0.3750 -7.414968E-02 4.807791E-03
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0.4167 1.605127E-01 6.084824E-03
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0.4583 3.320342E-01 5.609450E-03
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0.5000 4.429179E-01 3.946750E-03
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0.5417 5.167180E-01 2.288864E-03
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0.5833 5.589496E-01 1.373338E-03
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0.6250 5.723288E-01 1.048605E-03
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0.6667 5.632463E-01 8.586128E-04
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0.7083 5.308022E-01 8.089895E-04
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0.7500 4.771920E-01 1.268527E-03
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0.7917 3.970307E-01 2.146302E-03
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0.8333 2.681061E-01 2.632304E-03
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0.8750 9.272204E-02 1.967865E-03
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0.9167 -9.085569E-02 2.983357E-04
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0.9583 -2.473174E-01 -1.477179E-03
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# Cell mean : 1.110223E-16 -4.336809E-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 -3.570354E-01 2.714812E-03
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0.0417 -4.210908E-01 3.654467E-03
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0.0833 -4.699328E-01 4.876565E-03
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0.1250 -5.308700E-01 6.274460E-03
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0.1667 -5.986274E-01 6.976382E-03
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0.2083 -6.451734E-01 6.231812E-03
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0.2500 -6.309037E-01 4.063191E-03
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0.2917 -5.230346E-01 1.038467E-03
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0.3333 -3.235696E-01 -2.166776E-03
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0.3750 -7.414968E-02 -4.807791E-03
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0.4167 1.605127E-01 -6.084824E-03
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0.4583 3.320342E-01 -5.609450E-03
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0.5000 4.429179E-01 -3.946750E-03
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0.5417 5.167180E-01 -2.288864E-03
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0.5833 5.589496E-01 -1.373338E-03
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0.6250 5.723288E-01 -1.048605E-03
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0.6667 5.632463E-01 -8.586128E-04
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0.7083 5.308022E-01 -8.089895E-04
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0.7500 4.771920E-01 -1.268527E-03
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0.7917 3.970307E-01 -2.146302E-03
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0.8333 2.681061E-01 -2.632304E-03
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0.8750 9.272204E-02 -1.967865E-03
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0.9167 -9.085569E-02 -2.983357E-04
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0.9583 -2.473174E-01 1.477179E-03
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# Cell mean : 1.110223E-16 -2.168404E-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 -3.570354E-01 -2.714812E-03
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0.0417 -4.210908E-01 -3.654467E-03
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0.0833 -4.699328E-01 -4.876565E-03
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0.1250 -5.308700E-01 -6.274460E-03
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0.1667 -5.986274E-01 -6.976382E-03
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0.2083 -6.451734E-01 -6.231812E-03
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0.2500 -6.309037E-01 -4.063191E-03
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0.2917 -5.230346E-01 -1.038467E-03
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0.3333 -3.235696E-01 2.166776E-03
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0.3750 -7.414968E-02 4.807791E-03
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0.4167 1.605127E-01 6.084824E-03
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0.4583 3.320342E-01 5.609450E-03
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0.5000 4.429179E-01 3.946750E-03
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0.5417 5.167180E-01 2.288864E-03
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0.5833 5.589496E-01 1.373338E-03
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0.6250 5.723288E-01 1.048605E-03
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0.6667 5.632463E-01 8.586128E-04
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0.7083 5.308022E-01 8.089895E-04
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0.7500 4.771920E-01 1.268527E-03
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0.7917 3.970307E-01 2.146302E-03
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0.8333 2.681061E-01 2.632304E-03
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0.8750 9.272204E-02 1.967865E-03
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0.9167 -9.085569E-02 2.983357E-04
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0.9583 -2.473174E-01 -1.477179E-03
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# Cell mean : 1.110223E-16 4.336809E-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 7.583474E+01
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0.0417 -7.349556E+00 7.972233E+01
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0.0833 -6.894414E+00 8.095732E+01
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0.1250 -7.114697E+00 8.057288E+01
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0.1667 -8.028953E+00 7.893233E+01
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0.2083 -8.974343E+00 7.605422E+01
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0.2500 -1.572179E+02 7.165909E+01
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0.2917 -7.776995E+00 6.505963E+01
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0.3333 -5.958859E+00 5.565206E+01
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0.3750 -4.093229E+00 4.435187E+01
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0.4167 -2.635658E+00 3.286393E+01
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0.4583 -1.378740E+00 2.311971E+01
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0.5000 -1.734692E-01 1.634092E+01
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0.5417 5.167180E-01 1.227985E+01
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0.5833 5.589496E-01 9.971175E+00
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0.6250 5.723288E-01 8.673987E+00
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0.6667 5.632463E-01 8.141252E+00
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0.7083 5.308022E-01 8.963744E+00
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0.7500 -6.388188E-02 1.208205E+01
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0.7917 -6.781791E-01 1.877040E+01
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0.8333 -1.526930E+00 2.929041E+01
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0.8750 -2.472025E+00 4.249870E+01
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0.9167 -3.719166E+00 5.622462E+01
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0.9583 -5.465009E+00 6.798515E+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 -3.570354E-01 -2.714812E-03
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0.0417 -4.210908E-01 -3.654467E-03
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0.0833 -4.699328E-01 -4.876565E-03
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0.1250 -5.308700E-01 -6.274460E-03
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0.1667 -5.986274E-01 -6.976382E-03
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0.2083 -6.451734E-01 -6.231812E-03
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0.2500 -6.309037E-01 -4.063191E-03
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0.2917 -5.230346E-01 -1.038467E-03
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0.3333 -3.235696E-01 2.166776E-03
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0.3750 -7.414968E-02 4.807791E-03
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0.4167 1.605127E-01 6.084824E-03
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0.4583 3.320342E-01 5.609450E-03
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0.5000 4.429179E-01 3.946750E-03
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0.5417 5.167180E-01 2.288864E-03
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0.5833 5.589496E-01 1.373338E-03
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0.6250 5.723288E-01 1.048605E-03
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0.6667 5.632463E-01 8.586128E-04
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0.7083 5.308022E-01 8.089895E-04
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0.7500 4.771920E-01 1.268527E-03
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0.7917 3.970307E-01 2.146302E-03
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0.8333 2.681061E-01 2.632304E-03
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0.8750 9.272204E-02 1.967865E-03
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0.9167 -9.085569E-02 2.983357E-04
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0.9583 -2.473174E-01 -1.477179E-03
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# Cell mean : 0.000000E+00 3.252607E-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 -3.570354E-01 -2.714812E-03
|
|
0.0417 -4.210908E-01 -3.654467E-03
|
|
0.0833 -4.699328E-01 -4.876565E-03
|
|
0.1250 -5.308700E-01 -6.274460E-03
|
|
0.1667 -5.986274E-01 -6.976382E-03
|
|
0.2083 -6.451734E-01 -6.231812E-03
|
|
0.2500 -6.309037E-01 -4.063191E-03
|
|
0.2917 -5.230346E-01 -1.038467E-03
|
|
0.3333 -3.235696E-01 2.166776E-03
|
|
0.3750 -7.414968E-02 4.807791E-03
|
|
0.4167 1.605127E-01 6.084824E-03
|
|
0.4583 3.320342E-01 5.609450E-03
|
|
0.5000 4.429179E-01 3.946750E-03
|
|
0.5417 5.167180E-01 2.288864E-03
|
|
0.5833 5.589496E-01 1.373338E-03
|
|
0.6250 5.723288E-01 1.048605E-03
|
|
0.6667 5.632463E-01 8.586128E-04
|
|
0.7083 5.308022E-01 8.089895E-04
|
|
0.7500 4.771920E-01 1.268527E-03
|
|
0.7917 3.970307E-01 2.146302E-03
|
|
0.8333 2.681061E-01 2.632304E-03
|
|
0.8750 9.272204E-02 1.967865E-03
|
|
0.9167 -9.085569E-02 2.983357E-04
|
|
0.9583 -2.473174E-01 -1.477179E-03
|
|
|
|
# Cell mean : 0.000000E+00 -4.336809E-19
|
|
|
|
# Projection along the third dimension
|
|
# Spinor down up
|
|
|
|
# Red. coord. Mean KS potential Linear density
|
|
# (Hartree unit) (electron/red. unit)
|
|
0.0000 -3.570354E-01 2.714812E-03
|
|
0.0417 -4.210908E-01 3.654467E-03
|
|
0.0833 -4.699328E-01 4.876565E-03
|
|
0.1250 -5.308700E-01 6.274460E-03
|
|
0.1667 -5.986274E-01 6.976382E-03
|
|
0.2083 -6.451734E-01 6.231812E-03
|
|
0.2500 -6.309037E-01 4.063191E-03
|
|
0.2917 -5.230346E-01 1.038467E-03
|
|
0.3333 -3.235696E-01 -2.166776E-03
|
|
0.3750 -7.414968E-02 -4.807791E-03
|
|
0.4167 1.605127E-01 -6.084824E-03
|
|
0.4583 3.320342E-01 -5.609450E-03
|
|
0.5000 4.429179E-01 -3.946750E-03
|
|
0.5417 5.167180E-01 -2.288864E-03
|
|
0.5833 5.589496E-01 -1.373338E-03
|
|
0.6250 5.723288E-01 -1.048605E-03
|
|
0.6667 5.632463E-01 -8.586128E-04
|
|
0.7083 5.308022E-01 -8.089895E-04
|
|
0.7500 4.771920E-01 -1.268527E-03
|
|
0.7917 3.970307E-01 -2.146302E-03
|
|
0.8333 2.681061E-01 -2.632304E-03
|
|
0.8750 9.272204E-02 -1.967865E-03
|
|
0.9167 -9.085569E-02 -2.983357E-04
|
|
0.9583 -2.473174E-01 1.477179E-03
|
|
|
|
# Cell mean : 0.000000E+00 -2.168404E-19
|
|
|
|
|
|
#================================================================================
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