mirror of https://github.com/abinit/abinit.git
149 lines
6.3 KiB
Plaintext
149 lines
6.3 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 -4.281194E+03 1.075080E+01
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0.0278 -4.302463E+00 1.141107E+01
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0.0556 -4.153987E+00 1.196921E+01
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0.0833 -4.049960E+00 1.237666E+01
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0.1111 -4.011085E+00 1.259223E+01
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0.1389 -4.011085E+00 1.259223E+01
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0.1667 -4.049960E+00 1.237666E+01
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0.1944 -4.153987E+00 1.196921E+01
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0.2222 -4.302463E+00 1.141107E+01
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0.2500 -4.281194E+03 1.075080E+01
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0.2778 -3.601554E+00 1.003464E+01
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0.3056 -3.049970E+00 9.301147E+00
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0.3333 -2.530338E+00 8.581525E+00
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0.3611 -2.081868E+00 7.895136E+00
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0.3889 -1.615879E+00 7.252399E+00
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0.4167 -1.211051E+00 6.659112E+00
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0.4444 -8.055491E-01 6.119784E+00
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0.4722 -4.189503E-01 5.639034E+00
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0.5000 -7.228471E-03 5.221803E+00
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0.5278 2.912127E-01 4.872991E+00
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0.5556 3.158612E-01 4.599022E+00
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0.5833 3.320046E-01 4.409976E+00
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0.6111 3.399851E-01 4.313531E+00
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0.6389 3.399851E-01 4.313531E+00
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0.6667 3.320046E-01 4.409976E+00
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0.6944 3.158612E-01 4.599022E+00
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0.7222 2.912127E-01 4.872991E+00
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0.7500 -7.228471E-03 5.221803E+00
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0.7778 -4.189503E-01 5.639034E+00
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0.8056 -8.055491E-01 6.119784E+00
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0.8333 -1.211051E+00 6.659112E+00
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0.8611 -1.615879E+00 7.252399E+00
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0.8889 -2.081868E+00 7.895136E+00
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0.9167 -2.530338E+00 8.581525E+00
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0.9444 -3.049970E+00 9.301147E+00
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0.9722 -3.601554E+00 1.003464E+01
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# Cell mean : -2.395420E+02 8.000004E+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 -4.281194E+03 1.075080E+01
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0.0278 -4.302463E+00 1.141107E+01
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0.0556 -4.153987E+00 1.196921E+01
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0.0833 -4.049960E+00 1.237666E+01
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0.1111 -4.011085E+00 1.259223E+01
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0.1389 -4.011085E+00 1.259223E+01
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0.1667 -4.049960E+00 1.237666E+01
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0.1944 -4.153987E+00 1.196921E+01
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0.2222 -4.302463E+00 1.141107E+01
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0.2500 -4.281194E+03 1.075080E+01
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0.2778 -3.601554E+00 1.003464E+01
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0.3056 -3.049970E+00 9.301147E+00
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0.3333 -2.530338E+00 8.581525E+00
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0.3611 -2.081868E+00 7.895136E+00
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0.3889 -1.615879E+00 7.252399E+00
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0.4167 -1.211051E+00 6.659112E+00
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0.4444 -8.055491E-01 6.119784E+00
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0.4722 -4.189503E-01 5.639034E+00
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0.5000 -7.228471E-03 5.221803E+00
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0.5278 2.912127E-01 4.872991E+00
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0.5556 3.158612E-01 4.599022E+00
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0.5833 3.320046E-01 4.409976E+00
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0.6111 3.399851E-01 4.313531E+00
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0.6389 3.399851E-01 4.313531E+00
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0.6667 3.320046E-01 4.409976E+00
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0.6944 3.158612E-01 4.599022E+00
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0.7222 2.912127E-01 4.872991E+00
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0.7500 -7.228471E-03 5.221803E+00
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0.7778 -4.189503E-01 5.639034E+00
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0.8056 -8.055491E-01 6.119784E+00
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0.8333 -1.211051E+00 6.659112E+00
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0.8611 -1.615879E+00 7.252399E+00
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0.8889 -2.081868E+00 7.895136E+00
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0.9167 -2.530338E+00 8.581525E+00
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0.9444 -3.049970E+00 9.301147E+00
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0.9722 -3.601554E+00 1.003464E+01
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# Cell mean : -2.395420E+02 8.000004E+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 -4.281194E+03 1.075080E+01
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0.0278 -4.302463E+00 1.141107E+01
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0.0556 -4.153987E+00 1.196921E+01
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0.0833 -4.049960E+00 1.237666E+01
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0.1111 -4.011085E+00 1.259223E+01
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0.1389 -4.011085E+00 1.259223E+01
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0.1667 -4.049960E+00 1.237666E+01
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0.1944 -4.153987E+00 1.196921E+01
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0.2222 -4.302463E+00 1.141107E+01
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0.2500 -4.281194E+03 1.075080E+01
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0.2778 -3.601554E+00 1.003464E+01
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0.3056 -3.049970E+00 9.301147E+00
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0.3333 -2.530338E+00 8.581525E+00
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0.3611 -2.081868E+00 7.895136E+00
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0.3889 -1.615879E+00 7.252399E+00
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0.4167 -1.211051E+00 6.659112E+00
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0.4444 -8.055491E-01 6.119784E+00
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0.4722 -4.189503E-01 5.639034E+00
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0.5000 -7.228471E-03 5.221803E+00
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0.5278 2.912127E-01 4.872991E+00
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0.5556 3.158612E-01 4.599022E+00
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0.5833 3.320046E-01 4.409976E+00
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0.6111 3.399851E-01 4.313531E+00
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0.6389 3.399851E-01 4.313531E+00
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0.6667 3.320046E-01 4.409976E+00
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0.6944 3.158612E-01 4.599022E+00
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0.7222 2.912127E-01 4.872991E+00
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0.7500 -7.228471E-03 5.221803E+00
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0.7778 -4.189503E-01 5.639034E+00
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0.8056 -8.055491E-01 6.119784E+00
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0.8333 -1.211051E+00 6.659112E+00
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0.8611 -1.615879E+00 7.252399E+00
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0.8889 -2.081868E+00 7.895136E+00
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0.9167 -2.530338E+00 8.581525E+00
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0.9444 -3.049970E+00 9.301147E+00
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0.9722 -3.601554E+00 1.003464E+01
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# Cell mean : -2.395420E+02 8.000004E+00
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#================================================================================
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