Document Rtfparallel

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| NanoLanguageScript execution started
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+------------------------------------------------------------------------------+
|
| Atomistix ToolKit 13.8.0 [Demo][Build e8e7427]

|
|
|
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|
| Device DFT Calculation [Started Tue Sep 23 08:35:21 2014]

|
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Initialize left electrode Hamiltonian
+------------------------------------------------------------------------------+
|--------------------------------------------------|
Calculating Nonlocal Part :
==============================================
====
|--------------------------------------------------|
Calculating Kinetic Matrix :
==============================================
====
+------------------------------------------------------------------------------+
| Initialize right electrode Hamiltonian
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
|--------------------------------------------------|
==============================================
====
+------------------------------------------------------------------------------+
| Initialize device Hamiltonian
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
|--------------------------------------------------|
==============================================
====
|--------------------------------------------------|

==============================================
====
|--------------------------------------------------|
==============================================
====
+------------------------------------------------------------------------------+
|
| Left Electrode Calculation [Started Tue Sep 23 08:35:28 2014]

|
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Checkpoint Handler
| Filename : c:\users\abhishek\appdata\local\temp\checkpoint82409641.nc
|
| Interval : 0.5 h
+------------------------------------------------------------------------------+
|--------------------------------------------------|
Calculating Eigenvalues :
==============================================
====
Calculating Density Matrix :
==============================================
====
+------------------------------------------------------------------------------+
| Density Matrix Report
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.38357 2.68830 0.07187
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.38430 2.54383 -0.07187
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.38430 2.54383 -0.07187
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.38357 2.68830 0.07187
+------------------------------------------------------------------------------+
| 0 E = -10.1099 dE = 1.000000e+00 dH = 8.069736e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.34086 2.59697 -0.06217
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.39813 2.66405 0.06218
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.39813 2.66404 0.06217
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.34086 2.59695 -0.06219
+------------------------------------------------------------------------------+
| 1 E = -10.1139 dE = 4.057368e-03 dH = 6.087013e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.34469 2.64445 -0.01086
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.38073 2.63014 0.01087
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.38073 2.63014 0.01087
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.34468 2.64444 -0.01088
+------------------------------------------------------------------------------+
| 2 E = -10.1276 dE = 1.371179e-02 dH = 2.929899e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.19451 2.78518 -0.02031
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.25696 2.76335 0.02032
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.25696 2.76335 0.02032
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.19451 2.78517 -0.02032
+------------------------------------------------------------------------------+
| 3 E = -10.1143 dE = 1.328988e-02 dH = 1.869733e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.08927 2.91906 0.00833
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.15227 2.83941 -0.00832
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.15227 2.83941 -0.00832
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08927 2.91903 0.00830
+------------------------------------------------------------------------------+
| 4 E = -10.0935 dE = 2.080738e-02 dH = 1.409130e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.03304 2.93366 -0.03330
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.13969 2.89358 0.03327
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.13970 2.89359 0.03328
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.03306 2.93368 -0.03326
+------------------------------------------------------------------------------+
| 5 E = -10.0651 dE = 2.843943e-02 dH = 2.014022e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.01683 2.96332 -0.01985
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.12558 2.89431 0.01990
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.12557 2.89429 0.01986
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.01681 2.96328 -0.01991
+------------------------------------------------------------------------------+
| 6 E = -10.0703 dE = 5.190916e-03 dH = 1.239503e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.00951 2.96621 -0.02428
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.12814 2.89603 0.02417
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.12818 2.89609 0.02426
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.00956 2.96628 -0.02416
+------------------------------------------------------------------------------+
| 7 E = -10.1026 dE = 3.229090e-02 dH = 1.407956e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98106 3.01066 -0.00828
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10258 2.90620 0.00879
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.10239 2.90591 0.00830
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.98083 3.01036 -0.00881
+------------------------------------------------------------------------------+
| 8 E = -10.108 dE = 5.408409e-03 dH = 3.430749e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97919 3.01679 -0.00403
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.09977 2.90425 0.00402
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.09978 2.90428 0.00406
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.97919 3.01676 -0.00405
+------------------------------------------------------------------------------+
| 9 E = -10.0961 dE = 1.192606e-02 dH = 3.660157e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.99350 3.00470 -0.00180
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11198 2.88993 0.00191
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.11191 2.88979 0.00171
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.99349 3.00470 -0.00182
+------------------------------------------------------------------------------+
| 10 E = -10.0777 dE = 1.833741e-02 dH = 2.884549e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.00097 2.98665 -0.01237
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.12326 2.88912 0.01238
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.12327 2.88917 0.01244
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.00095 2.98660 -0.01245
+------------------------------------------------------------------------------+
| 11 E = -10.079 dE = 1.274452e-03 dH = 6.599435e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.99910 2.98854 -0.01237
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.12261 2.88976 0.01238
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.12260 2.88972 0.01231
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.99911 2.98857 -0.01232
+------------------------------------------------------------------------------+
| 12 E = -10.0871 dE = 8.106394e-03 dH = 6.353871e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.99120 2.99954 -0.00926
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11948 2.88978 0.00927
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.11948 2.88978 0.00926
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.99120 2.99953 -0.00927
+------------------------------------------------------------------------------+
| 13 E = -10.0889 dE = 1.742703e-03 dH = 3.396248e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.99018 3.00150 -0.00832
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11900 2.88933 0.00833
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.11899 2.88933 0.00833
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.99018 3.00148 -0.00833
+------------------------------------------------------------------------------+
| 14 E = -10.0867 dE = 2.111371e-03 dH = 2.611700e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98993 3.00126 -0.00881
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.12082 2.88800 0.00882
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.12082 2.88800 0.00881
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.98993 3.00125 -0.00882
+------------------------------------------------------------------------------+
| 15 E = -10.0918 dE = 5.039062e-03 dH = 3.159414e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98494 3.00770 -0.00736
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11935 2.88802 0.00737
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.11935 2.88803 0.00738
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.98494 3.00768 -0.00738
+------------------------------------------------------------------------------+
| 16 E = -10.0939 dE = 2.154462e-03 dH = 1.475175e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98320 3.01088 -0.00592
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11858 2.88734 0.00593
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.11858 2.88735 0.00593
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.98320 3.01086 -0.00593
+------------------------------------------------------------------------------+
| 17 E = -10.0941 dE = 1.904853e-04 dH = 2.932835e-04
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98262 3.01218 -0.00520
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11918 2.88602 0.00520
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.11918 2.88602 0.00520
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.98262 3.01217 -0.00521
+------------------------------------------------------------------------------+
| 18 E = -10.0942 dE = 9.185712e-05 dH = 2.004897e-04
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98259 3.01209 -0.00532
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11915 2.88617 0.00532
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.11915 2.88617 0.00532
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.98259 3.01208 -0.00533
+------------------------------------------------------------------------------+
| 19 E = -10.0941 dE = 1.222636e-04 dH = 1.374638e-04
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98262 3.01188 -0.00549
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11925 2.88625 0.00550
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.11924 2.88626 0.00550
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.98262 3.01187 -0.00551
+------------------------------------------------------------------------------+
| 20 E = -10.0939 dE = 2.036561e-04 dH = 5.391281e-05
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98267 3.01186 -0.00548
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11937 2.88611 0.00548
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.11937 2.88612 0.00548
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.98267 3.01184 -0.00549
+------------------------------------------------------------------------------+
| 21 E = -10.0939 dE = 2.666976e-05 dH = 1.997629e-05
+------------------------------------------------------------------------------+
| Calculation Converged in 21 steps
|
|
|
| Fermi Level = -6.154274 eV
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|
| Left Electrode Calculation [Finished Tue Sep 23 08:40:33 2014]

|
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|
| Right Electrode Calculation [Started Tue Sep 23 08:40:33 2014]

|
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|
| Interval : 0.5 h
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
5.38357 2.68830 0.07187
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.38430 2.54383 -0.07187
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.38430 2.54383 -0.07187
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
5.38357 2.68830 0.07187
+------------------------------------------------------------------------------+
| 0 E = -10.1099 dE = 1.000000e+00 dH = 8.069662e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
5.34086 2.59696 -0.06217
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.39813 2.66405 0.06218
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.39813 2.66405 0.06218
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
5.34086 2.59696 -0.06218
+------------------------------------------------------------------------------+
| 1 E = -10.1139 dE = 4.057422e-03 dH = 6.086982e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
5.34469 2.64445 -0.01087
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.38073 2.63014 0.01087
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.38073 2.63014 0.01087
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
5.34468 2.64444 -0.01087
+------------------------------------------------------------------------------+
| 2 E = -10.1276 dE = 1.371232e-02 dH = 2.929897e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
5.19451 2.78517 -0.02031
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.25696 2.76335 0.02032
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.25696 2.76335 0.02032
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
5.19451 2.78517 -0.02032
+------------------------------------------------------------------------------+
| 3 E = -10.1143 dE = 1.329045e-02 dH = 1.869729e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
5.08927 2.91905 0.00832
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.15227 2.83941 -0.00832
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.15227 2.83941 -0.00832
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
5.08927 2.91904 0.00831
+------------------------------------------------------------------------------+
| 4 E = -10.0935 dE = 2.080927e-02 dH = 1.408917e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
5.03304 2.93367 -0.03329
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.13969 2.89359 0.03328
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.13969 2.89359 0.03328
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
5.03305 2.93368 -0.03328
+------------------------------------------------------------------------------+
| 5 E = -10.0651 dE = 2.843779e-02 dH = 2.013352e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
5.01682 2.96330 -0.01987
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.12558 2.89431 0.01988
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.12557 2.89430 0.01988
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
5.01682 2.96329 -0.01989
+------------------------------------------------------------------------------+
| 6 E = -10.0703 dE = 5.214719e-03 dH = 1.238568e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
5.00949 2.96625 -0.02426
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.12817 2.89607 0.02424
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.12817 2.89608 0.02425
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
5.00951 2.96626 -0.02423
+------------------------------------------------------------------------------+
| 7 E = -10.1067 dE = 3.635010e-02 dH = 1.406419e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.97747 3.01625 -0.00628
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.09903 2.90737 0.00640
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.09899 2.90731 0.00630
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.97741 3.01617 -0.00642
+------------------------------------------------------------------------------+
| 8 E = -10.108 dE = 1.317787e-03 dH = 2.793670e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.97925 3.01683 -0.00392
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.09979 2.90412 0.00391
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.09979 2.90413 0.00392
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.97925 3.01683 -0.00392
+------------------------------------------------------------------------------+
| 9 E = -10.0893 dE = 1.863853e-02 dH = 3.725123e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.99675 2.99795 -0.00530
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.11623 2.88938 0.00562
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.11611 2.88918 0.00528
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.99661 2.99779 -0.00560
+------------------------------------------------------------------------------+
| 10 E = -10.0779 dE = 1.148526e-02 dH = 9.223097e-04
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
5.00078 2.98668 -0.01254
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.12314 2.88939 0.01254
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.12315 2.88941 0.01256
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
5.00078 2.98666 -0.01256
+------------------------------------------------------------------------------+
| 11 E = -10.0818 dE = 3.900581e-03 dH = 6.643484e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.99586 2.99257 -0.01157
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.12149 2.89008 0.01157
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.12146 2.89001 0.01147
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.99589 2.99264 -0.01147
+------------------------------------------------------------------------------+
| 12 E = -10.0871 dE = 5.324633e-03 dH = 5.483807e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.99126 2.99943 -0.00931
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.11953 2.88978 0.00931
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.11953 2.88979 0.00932
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.99126 2.99943 -0.00931
+------------------------------------------------------------------------------+
| 13 E = -10.0885 dE = 1.452846e-03 dH = 3.433880e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.99039 3.00109 -0.00852
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.11911 2.88941 0.00852
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.11911 2.88941 0.00852
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.99039 3.00109 -0.00852
+------------------------------------------------------------------------------+
| 14 E = -10.0869 dE = 1.622297e-03 dH = 2.772121e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.98991 3.00132 -0.00877
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.12074 2.88802 0.00876
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.12074 2.88803 0.00877
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.98991 3.00132 -0.00876
+------------------------------------------------------------------------------+
| 15 E = -10.0912 dE = 4.333253e-03 dH = 3.109005e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.98527 3.00713 -0.00761
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.11956 2.88805 0.00761
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.11956 2.88805 0.00761
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.98526 3.00713 -0.00761
+------------------------------------------------------------------------------+
| 16 E = -10.094 dE = 2.707272e-03 dH = 1.693973e-03
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.98319 3.01089 -0.00592
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.11858 2.88734 0.00592
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.11857 2.88734 0.00592
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.98319 3.01089 -0.00592
+------------------------------------------------------------------------------+
| 17 E = -10.0942 dE = 2.319451e-04 dH = 2.907946e-04
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.98259 3.01225 -0.00516
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.11917 2.88599 0.00516
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.11917 2.88599 0.00516
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.98259 3.01225 -0.00516
+------------------------------------------------------------------------------+
| 18 E = -10.0942 dE = 4.349353e-05 dH = 2.358415e-04
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.98258 3.01211 -0.00531
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.11915 2.88616 0.00531
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.11915 2.88616 0.00531
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.98257 3.01211 -0.00531
+------------------------------------------------------------------------------+
| 19 E = -10.0941 dE = 1.529375e-04 dH = 1.468327e-04
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.98262 3.01187 -0.00550
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.11925 2.88626 0.00551
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.11924 2.88626 0.00551
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.98262 3.01187 -0.00551
+------------------------------------------------------------------------------+
| 20 E = -10.0939 dE = 1.887599e-04 dH = 5.676379e-05
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.582 ]
4.98267 3.01185 -0.00548
| 1 Fe [ 2.150 , 2.150 , 2.015 ]
5.11937 2.88612 0.00548
| 2 Fe [ 0.717 , 0.717 , 3.448 ]
5.11937 2.88612 0.00548
| 3 Fe [ 2.150 , 2.150 , 4.881 ]
4.98266 3.01185 -0.00549
+------------------------------------------------------------------------------+
| 21 E = -10.0939 dE = 2.615673e-05 dH = 2.051683e-05
+------------------------------------------------------------------------------+
|
|
|

+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Right Electrode Calculation [Finished Tue Sep 23 08:45:39 2014]

|
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|
| Device DFT Calculation [Started Tue Sep 23 08:45:39 2014]

|
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|
| Interval : 0.5 h
+------------------------------------------------------------------------------+
| Left electrode chemical potential = -6.154274 eV
| Right electrode chemical potential = -6.154274 eV
|
|
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|
| Equivalent Bulk [Started Tue Sep 23 08:45:53 2014]

|
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
|--------------------------------------------------|
==============================================
====
+------------------------------------------------------------------------------+
|
| Interval : 0.5 h
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.41310 2.70412 0.11722
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.41488 2.70207 0.11695
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.40991 2.70504 0.11495
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.41490 2.70737 0.12227
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.40713 2.69501 0.10214
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.41573 2.68499 0.10072
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.44066 2.73075 0.17141
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.42545 1.80053 -0.77402
0.33977 0.36791 -1.29232

3.61340 3.60151 1.21491
3.64437 3.64388 1.28825
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.36030 0.35760 -1.28210
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.35604 0.35576 -1.28821
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.64392 3.64389 1.28781
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.64392 3.64389 1.28781
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.35604 0.35576 -1.28821
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.36030 0.35760 -1.28210
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.64437 3.64388 1.28825
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.61340 3.60151 1.21491
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.33977 0.36791 -1.29232
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.42545 1.80053 -0.77402
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.44066 2.73075 0.17141
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.41573 2.68499 0.10072
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.40713 2.69501 0.10214
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.41490 2.70737 0.12227
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.40991 2.70504 0.11495
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.41488 2.70207 0.11695
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.41310 2.70412 0.11722
+------------------------------------------------------------------------------+
| 0 E = -60.4559 dE = 1.000000e+00 dH = 2.384711e+00
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
2.67049 0.55704 -4.77247
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
2.91561 0.65231 -4.43208
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
3.94163 0.88074 -3.17763
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08118 1.53871 -1.38011
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.46764 2.60278 0.07042
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.68157 4.47137 2.15294
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.87332 5.57829 3.45161
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
6.40827 6.10263 4.51090
0.88665 0.96618 -0.14717

3.69817 3.71005 1.40823
3.69377 3.69542 1.38920
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.86891 0.87860 -0.25249
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.89510 0.89243 -0.21246
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.69581 3.69552 1.39133
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.69581 3.69552 1.39133
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.89510 0.89243 -0.21247
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.86891 0.87859 -0.25250
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.69377 3.69542 1.38920
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.69817 3.71005 1.40823
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.88665 0.96617 -0.14718
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
6.40826 6.10262 4.51089
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.87332 5.57829 3.45160
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.68157 4.47133 2.15290
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.46763 2.60276 0.07039
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08114 1.53869 -1.38017
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
3.94154 0.88071 -3.17775
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
2.91556 0.65230 -4.43214
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
2.67042 0.55703 -4.77254
+------------------------------------------------------------------------------+
| 1 E = -60.5188 dE = 6.281261e-02 dH = 6.078401e+01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.51890 3.04446 0.56337
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.47862 2.93866 0.41728
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.40175 2.63185 0.03360
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.31446 2.23010 -0.45544
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.23643 1.95568 -0.80789
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.25569 1.97162 -0.77269
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.36664 2.41097 -0.22239
| 7 Fe [ 2.150 , 2.150 , 10.748 ]
5.68146 3.55792 1.23938
| 8 Mg [ 0.717 , 0.717 , 12.947 ]

| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
0.38121 0.44456 -1.17423

3.59773 3.58696 1.18468
3.61261 3.61102 1.22363
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.39251 0.38726 -1.22023
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.38456 0.38418 -1.23126
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.61111 3.61097 1.22208
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.61111 3.61097 1.22208
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.38456 0.38418 -1.23126
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.39251 0.38726 -1.22023
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.61261 3.61102 1.22363
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.59773 3.58696 1.18468
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.38121 0.44456 -1.17423
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.68147 3.55796 1.23943
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.36664 2.41100 -0.22236
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.25569 1.97166 -0.77264
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.23644 1.95572 -0.80784
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.31447 2.23013 -0.45540
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.40175 2.63187 0.03363
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.47862 2.93866 0.41728
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.51889 3.04443 0.56332
+------------------------------------------------------------------------------+
| 2 E = -64.9239 dE = 4.405165e+00 dH = 2.151843e+00
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.36824 2.55712 -0.07464
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.37486 2.57703 -0.04811
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.37474 2.59299 -0.03227
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.37965 2.59433 -0.02601
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.36677 2.58228 -0.05094
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.36725 2.51111 -0.12164
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.39137 2.62519 0.01657
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
5.61036 2.76713 0.37749
0.37887 0.43204 -1.18909

3.58707 3.57064 1.15772
|
|
| 10 O [ 0.717 , 0.717 , 15.143 ]
3.60893 3.60759 1.21651
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.39437 0.38965 -1.21597
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.38783 0.38751 -1.22466
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.60794 3.60785 1.21579
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.60794 3.60785 1.21579
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.38783 0.38751 -1.22466
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.39437 0.38965 -1.21598
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.60893 3.60759 1.21651
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.58707 3.57064 1.15771
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.37887 0.43204 -1.18909
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.61034 2.76677 0.37710
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.39134 2.62506 0.01640
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.36722 2.51095 -0.12183
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.36675 2.58209 -0.05116
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.37963 2.59418 -0.02619
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.37472 2.59287 -0.03241
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.37485 2.57693 -0.04822
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.36823 2.55705 -0.07472
+------------------------------------------------------------------------------+
| 3 E = -64.5714 dE = 3.525286e-01 dH = 1.023904e+00
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.38003 2.67109 0.05112
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.37847 2.65506 0.03354
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.37253 2.64920 0.02173
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.37917 2.65566 0.03483
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.37736 2.68133 0.05870
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.38702 2.65667 0.04369
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.37982 2.62160 0.00142
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.54507 2.24980 -0.20512
0.38957 0.43817 -1.17225

3.56874 3.55044 1.11918
3.59647 3.59535 1.19183
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.40767 0.40305 -1.18928
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.40169 0.40136 -1.19695
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.59580 3.59573 1.19154
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.59580 3.59573 1.19154
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.40169 0.40136 -1.19695
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.40769 0.40306 -1.18926
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.59648 3.59535 1.19183
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.56883 3.55048 1.11931
| 19 Mg [ 2.150 , 2.150 , 23.924 ]

| 20 Fe [ 0.717 , 0.717 , 26.124 ]
0.38962 0.43824 -1.17214

5.54585 2.25407 -0.20008
|
|
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.38057 2.62535 0.00592
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.38785 2.66097 0.04882
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.37809 2.68601 0.06410
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.37987 2.65978 0.03965
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.37307 2.65229 0.02535
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.37881 2.65712 0.03593
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.38014 2.67185 0.05199
+------------------------------------------------------------------------------+
| 4 E = -63.7928 dE = 7.786172e-01 dH = 8.625683e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.36178 2.65698 0.01876
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.37088 2.69243 0.06331
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.37255 2.71671 0.08926
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.37733 2.71874 0.09607
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.36819 2.72424 0.09243
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.38161 2.69394 0.07556
| 6 Fe [ 0.717 , 0.717 , 9.314 ]

| 7 Fe [ 2.150 , 2.150 , 10.748 ]
| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.38092 2.68895 0.06987

5.57677 2.49407 0.07084
|
|
0.41302 0.46720 -1.11978

3.54789 3.52753 1.07542
3.57426 3.57280 1.14706
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.43021 0.42485 -1.14494
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.42345 0.42308 -1.15347
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.57349 3.57339 1.14688
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.57348 3.57340 1.14688
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.42341 0.42306 -1.15353
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.42972 0.42468 -1.14559
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.57406 3.57282 1.14688
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.54517 3.52552 1.07069
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.41162 0.46504 -1.12333
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.55519 2.32096 -0.12385
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.35776 2.57706 -0.06517
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.35505 2.56038 -0.08456
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.34408 2.57422 -0.08171
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.35441 2.58716 -0.05843
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.35551 2.61585 -0.02864
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.35976 2.62379 -0.01644
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.35811 2.63145 -0.01044
+------------------------------------------------------------------------------+
| 5 E = -62.4862 dE = 1.306609e+00 dH = 1.445816e+00
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.32379 2.58430 -0.09191
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.34162 2.64441 -0.01396
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.34789 2.68088 0.02877
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.34225 2.63848 -0.01928
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.31818 2.58740 -0.09442
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.33538 2.57165 -0.09297
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.35034 2.64716 -0.00249
| 7 Fe [ 2.150 , 2.150 , 10.748 ]
5.59785 2.72894 0.32680
| 8 Mg [ 0.717 , 0.717 , 12.947 ]

| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
0.45177 0.51402 -1.03422

3.50785 3.48586 0.99371
3.53505 3.53322 1.06827
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.46904 0.46282 -1.06814
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.46146 0.46104 -1.07750
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.53436 3.53421 1.06857
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.53436 3.53421 1.06857
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.46147 0.46104 -1.07750
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.46907 0.46284 -1.06809
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.53506 3.53322 1.06828
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.50803 3.48617 0.99420
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.45185 0.51426 -1.03389
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.59930 2.74649 0.34579
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.35058 2.64843 -0.00099
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.33538 2.57137 -0.09325
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.31797 2.58679 -0.09524
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.34204 2.63741 -0.02055
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.34775 2.68009 0.02784
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.34158 2.64413 -0.01429
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.32375 2.58413 -0.09212
+------------------------------------------------------------------------------+
| 6 E = -61.9848 dE = 5.013757e-01 dH = 8.000728e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.32986 2.68153 0.01139
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.32711 2.66101 -0.01188
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.32193 2.64794 -0.03014
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.32737 2.64945 -0.02318
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.31997 2.65804 -0.02199
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.33390 2.63398 -0.03212
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.34047 2.66682 0.00729
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.57647 2.54472 0.12119
0.46695 0.52952 -1.00353

3.49242 3.46746 0.95987
3.52029 3.51839 1.03868
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48479 0.47810 -1.03711
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47686 0.47639 -1.04675
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.51960 3.51944 1.03904
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.51960 3.51944 1.03904
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47685 0.47639 -1.04677
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48466 0.47803 -1.03732
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52022 3.51838 1.03860
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49166 3.46646 0.95812
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.46663 0.52862 -1.00474
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.57071 2.49246 0.06317
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.33861 2.66085 -0.00054
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.33512 2.64352 -0.02136
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.32437 2.67883 0.00320
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.33266 2.67611 0.00877
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.32697 2.67343 0.00041
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.33064 2.67896 0.00960
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.33103 2.68801 0.01904
+------------------------------------------------------------------------------+
| 7 E = -61.9474 dE = 3.739654e-02 dH = 1.392122e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.32915 2.69074 0.01989
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.32822 2.67886 0.00708
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.32439 2.67177 -0.00384
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.32996 2.67407 0.00403
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.32206 2.67793 -0.00002
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.33298 2.64332 -0.02370
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.33670 2.66144 -0.00186
| 7 Fe [ 2.150 , 2.150 , 10.748 ]
5.56963 2.48789 0.05752
| 8 Mg [ 0.717 , 0.717 , 12.947 ]

| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
0.46779 0.53002 -1.00219

3.49121 3.46582 0.95703
3.51938 3.51751 1.03689
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48578 0.47907 -1.03515
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47786 0.47739 -1.04476
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.51870 3.51854 1.03725
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.51870 3.51854 1.03725
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47786 0.47739 -1.04476
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48578 0.47908 -1.03514
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.51938 3.51751 1.03689
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49123 3.46584 0.95708
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.46780 0.53002 -1.00218
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.56980 2.49004 0.05985
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.33750 2.66438 0.00188
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.33368 2.64556 -0.02076
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.32196 2.67710 -0.00094
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.32897 2.66927 -0.00176
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.32285 2.66478 -0.01236
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.32691 2.67289 -0.00020
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.32864 2.68835 0.01700
+------------------------------------------------------------------------------+
| 8 E = -61.9176 dE = 2.980862e-02 dH = 1.086424e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.32561 2.68926 0.01487
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.32608 2.68245 0.00853
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.32356 2.67997 0.00352
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.32873 2.68128 0.01001
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.32073 2.68391 0.00464
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.33147 2.64880 -0.01973
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.33420 2.66177 -0.00403
| 7 Fe [ 2.150 , 2.150 , 10.748 ]
5.56612 2.46483 0.03095
| 8 Mg [ 0.717 , 0.717 , 12.947 ]

| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
0.46821 0.53041 -1.00137

3.49133 3.46570 0.95703
3.51918 3.51732 1.03651
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48620 0.47945 -1.03435
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47819 0.47772 -1.04409
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.51847 3.51831 1.03679
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.51847 3.51831 1.03679
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47819 0.47772 -1.04409
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48619 0.47944 -1.03436
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.51918 3.51732 1.03650
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49128 3.46564 0.95692
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.46819 0.53035 -1.00146
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.56573 2.46157 0.02730
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.33416 2.66165 -0.00419
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.33148 2.64904 -0.01948
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.32082 2.68437 0.00519
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.32890 2.68218 0.01107
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.32383 2.68125 0.00508
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.32635 2.68366 0.01001
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.32572 2.68972 0.01544
+------------------------------------------------------------------------------+
| 9 E = -61.7863 dE = 1.312529e-01 dH = 1.908897e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.31335 2.70316 0.01651
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.31672 2.70679 0.02351
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.31381 2.70023 0.01404
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.31349 2.68357 -0.00294
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.30621 2.68762 -0.00617
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.32349 2.67337 -0.00314
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.32523 2.68014 0.00537
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
5.55850 2.44135 -0.00015

0.46946 0.53215 -0.99839
|
|
| 9 O [ 2.150 , 2.150 , 12.947 ]

| 10 O [ 0.717 , 0.717 , 15.143 ]
3.49343 3.46688 0.96032

3.51915 3.51727 1.03642
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48716 0.48012 -1.03272
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47862 0.47811 -1.04327
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.51822 3.51805 1.03627
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.51822 3.51805 1.03627
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47861 0.47811 -1.04327
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48713 0.48010 -1.03277
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.51913 3.51726 1.03640
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49329 3.46668 0.95997
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.46940 0.53193 -0.99867
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.55725 2.43269 -0.01006
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.32600 2.68327 0.00927
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.32572 2.68221 0.00793
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.30835 2.69565 0.00400
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.31373 2.68432 -0.00195
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.31187 2.69294 0.00480
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.31420 2.69723 0.01143
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.31219 2.69881 0.01099
+------------------------------------------------------------------------------+
| 10 E = -61.6032 dE = 1.831712e-01 dH = 2.187289e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====

==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.29132 2.71456 0.00589
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.29179 2.70852 0.00031
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.29090 2.70473 -0.00437
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.29331 2.70015 -0.00654
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.28825 2.71033 -0.00142
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.30724 2.69635 0.00359
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.30948 2.70078 0.01026
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.55378 2.46229 0.01607
0.47113 0.53498 -0.99389

3.49589 3.46851 0.96440
3.51917 3.51727 1.03644
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48819 0.48080 -1.03101
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47898 0.47845 -1.04257
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.51803 3.51784 1.03587
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.51803 3.51784 1.03587
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47898 0.47845 -1.04256
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48822 0.48081 -1.03097
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.51918 3.51728 1.03646
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49604 3.46871 0.96476
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47119 0.53520 -0.99361
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.55500 2.47112 0.02612
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.30875 2.69819 0.00694
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.30491 2.68808 -0.00701
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.28582 2.70227 -0.01191
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.29288 2.69898 -0.00814
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.29313 2.71213 0.00526
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.29490 2.71883 0.01374
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.29277 2.71929 0.01206
+------------------------------------------------------------------------------+
| 11 E = -61.4773 dE = 1.259051e-01 dH = 7.594777e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.27290 2.73085 0.00374
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.27384 2.72659 0.00043
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.27463 2.72346 -0.00191
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.27699 2.71916 -0.00385
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.27084 2.72235 -0.00681
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.28958 2.70147 -0.00895
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.29539 2.71140 0.00679
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.55070 2.48356 0.03426
0.47227 0.53707 -0.99067

3.49731 3.46956 0.96687
3.51929 3.51740 1.03669
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48884 0.48123 -1.02993
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47922 0.47867 -1.04211
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.51805 3.51786 1.03591
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.51805 3.51786 1.03591
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47922 0.47867 -1.04211
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48884 0.48123 -1.02994
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.51929 3.51740 1.03669
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49729 3.46953 0.96681
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47226 0.53703 -0.99072
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.55044 2.48170 0.03214
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.29567 2.71229 0.00797
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.29007 2.70301 -0.00692
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.27113 2.72321 -0.00566
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.27688 2.71885 -0.00427
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.27431 2.72256 -0.00313
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.27358 2.72584 -0.00058
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.27280 2.73054 0.00333
+------------------------------------------------------------------------------+
| 12 E = -61.2224 dE = 2.548789e-01 dH = 4.893254e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.21246 2.79216 0.00462
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.21690 2.79607 0.01297
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.22036 2.78556 0.00592
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.22502 2.78038 0.00540
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.22626 2.78697 0.01322
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.25120 2.76226 0.01346
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.26350 2.76399 0.02749
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52636 2.40760 -0.06604
0.47360 0.53818 -0.98822

3.49682 3.46756 0.96438
3.52060 3.51889 1.03949
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48945 0.48145 -1.02911
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47953 0.47896 -1.04151
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.51966 3.51947 1.03913
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.51966 3.51947 1.03913
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47953 0.47896 -1.04151
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48945 0.48145 -1.02910
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52060 3.51889 1.03949
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49685 3.46760 0.96445
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47361 0.53824 -0.98815
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52663 2.40911 -0.06426
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.26273 2.76212 0.02485
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.25042 2.76040 0.01081
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.22656 2.78757 0.01413
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.22597 2.78241 0.00838
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.22059 2.78603 0.00662
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.21620 2.79462 0.01082
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.21197 2.79115 0.00312
+------------------------------------------------------------------------------+
| 13 E = -60.9628 dE = 2.595600e-01 dH = 1.697488e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.11251 2.86308 -0.02441
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11165 2.85703 -0.03132
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.12307 2.85545 -0.02148
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.13661 2.84925 -0.01414
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.14065 2.84728 -0.01206
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.18240 2.81864 0.00105
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.20681 2.81157 0.01838
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52486 2.55579 0.08066
0.47502 0.54170 -0.98327

3.49887 3.46848 0.96734
3.52287 3.52112 1.04399
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48978 0.48089 -1.02934
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47905 0.47839 -1.04256
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52214 3.52192 1.04407
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52214 3.52192 1.04406
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47905 0.47839 -1.04256
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48977 0.48088 -1.02935
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52286 3.52112 1.04398
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49883 3.46842 0.96725
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47501 0.54164 -0.98335
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52457 2.55409 0.07866
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.20840 2.81419 0.02259
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.18400 2.82124 0.00524
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.13954 2.84568 -0.01478
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.13397 2.84551 -0.02052
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.12268 2.85498 -0.02234
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.11415 2.86056 -0.02529
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.11416 2.86534 -0.02049
+------------------------------------------------------------------------------+
| 14 E = -60.9647 dE = 1.922939e-03 dH = 4.155267e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.11160 2.87304 -0.01536
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11113 2.86853 -0.02034
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.12058 2.86471 -0.01470
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.13267 2.85747 -0.00987
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.13616 2.85543 -0.00841
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.17742 2.82558 0.00300
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.20202 2.81779 0.01981
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
5.52008 2.52479 0.04487
0.47491 0.54114 -0.98395

3.49883 3.46812 0.96696
3.52316 3.52144 1.04460
0.48968 0.48074 -1.02958
|
|
|
|
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47897 0.47831 -1.04272
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52249 3.52227 1.04475
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52248 3.52227 1.04475
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47897 0.47831 -1.04272
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48967 0.48074 -1.02958
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52316 3.52144 1.04459
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49882 3.46810 0.96692
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47491 0.54112 -0.98397
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52000 2.52437 0.04436
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.20258 2.81868 0.02125
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.17793 2.82630 0.00423
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.13578 2.85482 -0.00940
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.13185 2.85637 -0.01179
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.12048 2.86466 -0.01486
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.11185 2.86958 -0.01857
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.11206 2.87365 -0.01428
+------------------------------------------------------------------------------+
| 15 E = -60.9952 dE = 3.044362e-02 dH = 2.808219e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.11295 2.88234 -0.00471
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11441 2.88228 -0.00330
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.12298 2.87732 0.00030
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.13365 2.86994 0.00359
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.13559 2.86719 0.00279
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.17340 2.83303 0.00643
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.19660 2.82168 0.01828
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.51312 2.46511 -0.02177
0.47450 0.53970 -0.98580

3.49836 3.46725 0.96561
3.52328 3.52163 1.04491
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48945 0.48057 -1.02998
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47896 0.47830 -1.04274
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52271 3.52250 1.04520
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52270 3.52250 1.04520
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47896 0.47830 -1.04274
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48944 0.48057 -1.02999
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52328 3.52163 1.04491
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49834 3.46721 0.96555
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47450 0.53966 -0.98584
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.51295 2.46397 -0.02308
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.19728 2.82265 0.01992
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.17421 2.83420 0.00842
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.13526 2.86671 0.00197
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.13246 2.86831 0.00077
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.12268 2.87696 -0.00035
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.11550 2.88385 -0.00065
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.11372 2.88338 -0.00290
+------------------------------------------------------------------------------+
| 16 E = -61.1175 dE = 1.223554e-01 dH = 2.742858e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.09423 2.89203 -0.01374
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.09688 2.89431 -0.00881
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.10721 2.89249 -0.00031
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.11805 2.88133 -0.00062
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.12159 2.87957 0.00117
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.16496 2.84538 0.01034
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.18850 2.82096 0.00946
| 7 Fe [ 2.150 , 2.150 , 10.748 ]
5.51992 2.49271 0.01262
| 8 Mg [ 0.717 , 0.717 , 12.947 ]

| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
0.47365 0.53802 -0.98834

3.49760 3.46665 0.96425
3.52231 3.52072 1.04302
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48907 0.48045 -1.03047
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47913 0.47854 -1.04233
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52176 3.52158 1.04334
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52176 3.52158 1.04334
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47913 0.47854 -1.04233
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48908 0.48046 -1.03047
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52231 3.52072 1.04303
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49763 3.46668 0.96430
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47365 0.53804 -0.98831
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52006 2.49399 0.01405
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.18850 2.82083 0.00933
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.16510 2.84569 0.01079
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.12136 2.87933 0.00069
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.11761 2.88089 -0.00150
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.10701 2.89242 -0.00057
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.09698 2.89458 -0.00844
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.09433 2.89216 -0.01351
+------------------------------------------------------------------------------+
| 17 E = -61.1324 dE = 1.484553e-02 dH = 1.186742e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.09047 2.90137 -0.00817
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.09056 2.90182 -0.00762
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.09833 2.89732 -0.00434
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.10996 2.88769 -0.00235
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.11339 2.88594 -0.00067
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.15834 2.84787 0.00621
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.18706 2.83241 0.01947
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.51917 2.48783 0.00699
0.47375 0.53785 -0.98840

3.49833 3.46729 0.96562
3.52223 3.52064 1.04287
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48906 0.48044 -1.03050
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47906 0.47847 -1.04247
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52158 3.52140 1.04299
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52158 3.52140 1.04299
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47906 0.47847 -1.04247
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48906 0.48044 -1.03050
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52223 3.52065 1.04288
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49834 3.46731 0.96565
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47375 0.53787 -0.98838
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.51924 2.48853 0.00777
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.18717 2.83256 0.01973
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.15838 2.84789 0.00626
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.11324 2.88578 -0.00097
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.10979 2.88754 -0.00268
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.09827 2.89733 -0.00440
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.09061 2.90195 -0.00744
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.09051 2.90140 -0.00809
+------------------------------------------------------------------------------+
| 18 E = -61.1749 dE = 4.254194e-02 dH = 1.036151e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.07416 2.92305 -0.00279
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.07231 2.92475 -0.00294
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07721 2.92031 -0.00249
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08766 2.90798 -0.00436
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08902 2.90787 -0.00311
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13619 2.86394 0.00012
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.16674 2.83756 0.00430
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52092 2.50230 0.02323
0.47389 0.53750 -0.98861

3.49811 3.46697 0.96508
3.52197 3.52041 1.04238
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48902 0.48041 -1.03056
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47912 0.47855 -1.04234
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52131 3.52114 1.04245
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52131 3.52114 1.04245
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47912 0.47855 -1.04234
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48902 0.48041 -1.03056
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52197 3.52041 1.04238
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49811 3.46697 0.96508
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47389 0.53749 -0.98862
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52089 2.50194 0.02284
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.16657 2.83723 0.00380
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13621 2.86407 0.00029
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08905 2.90791 -0.00304
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08761 2.90794 -0.00445
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07720 2.92034 -0.00246
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.07232 2.92479 -0.00288
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.07416 2.92301 -0.00283
+------------------------------------------------------------------------------+
| 19 E = -61.2231 dE = 4.815185e-02 dH = 6.870888e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.06895 2.94468 0.01364
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.06721 2.95030 0.01751
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07103 2.94673 0.01776
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08247 2.93559 0.01806
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07881 2.93341 0.01222
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.12724 2.88259 0.00983
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.16157 2.86136 0.02292
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.51147 2.39239 -0.09614
0.47436 0.53568 -0.98996

3.49749 3.46568 0.96316
3.52211 3.52061 1.04272
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48874 0.48025 -1.03101
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47882 0.47826 -1.04292
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52140 3.52123 1.04263
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52140 3.52123 1.04263
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47882 0.47826 -1.04292
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48873 0.48025 -1.03102
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52211 3.52060 1.04271
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49747 3.46565 0.96312
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47436 0.53566 -0.98998
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.51139 2.39169 -0.09692
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.16152 2.86130 0.02282
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.12723 2.88256 0.00979
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07892 2.93348 0.01241
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08270 2.93587 0.01856
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07111 2.94679 0.01790
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.06704 2.95008 0.01712
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.06885 2.94452 0.01336
+------------------------------------------------------------------------------+
| 20 E = -61.2003 dE = 2.281108e-02 dH = 3.002927e-01
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.07126 2.93449 0.00575
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.06815 2.93805 0.00620
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07155 2.93320 0.00475
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08370 2.92184 0.00554
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08254 2.92083 0.00337
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13299 2.87172 0.00472
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.16801 2.84803 0.01604
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52023 2.44738 -0.03239
0.47438 0.53674 -0.98888

3.49769 3.46630 0.96399
3.52214 3.52057 1.04272
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48869 0.48019 -1.03112
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47865 0.47809 -1.04325
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52141 3.52124 1.04265
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52141 3.52124 1.04265
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47865 0.47809 -1.04325
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48869 0.48019 -1.03112
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52214 3.52057 1.04271
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49767 3.46628 0.96396
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47437 0.53674 -0.98889
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52021 2.44721 -0.03258
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.16799 2.84802 0.01602
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13297 2.87163 0.00459
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08267 2.92099 0.00366
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08383 2.92200 0.00584
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07154 2.93316 0.00471
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.06805 2.93795 0.00600
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.07121 2.93440 0.00562
+------------------------------------------------------------------------------+
| 21 E = -61.1855 dE = 1.473055e-02 dH = 9.903820e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.06904 2.92940 -0.00156
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.06636 2.93310 -0.00055
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07051 2.92935 -0.00015
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08235 2.91581 -0.00183
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08254 2.91728 -0.00018
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13358 2.86759 0.00118
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.16920 2.84360 0.01281
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52387 2.47951 0.00338
0.47420 0.53713 -0.98867

3.49791 3.46673 0.96464
3.52220 3.52061 1.04281
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48866 0.48014 -1.03119
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47862 0.47806 -1.04331
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52152 3.52134 1.04287
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52152 3.52134 1.04286
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47862 0.47806 -1.04332
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48866 0.48014 -1.03120
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52220 3.52061 1.04281
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49790 3.46673 0.96463
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47420 0.53712 -0.98868
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52383 2.47922 0.00306
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.16918 2.84352 0.01270
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13365 2.86775 0.00140
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08247 2.91722 -0.00031
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08224 2.91572 -0.00204
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07049 2.92937 -0.00014
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.06639 2.93316 -0.00045
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.06906 2.92938 -0.00156
+------------------------------------------------------------------------------+
| 22 E = -61.1702 dE = 1.531436e-02 dH = 2.238244e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.06905 2.92875 -0.00219
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.06567 2.93185 -0.00248
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.06973 2.92767 -0.00260
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08318 2.91627 -0.00055
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08263 2.91603 -0.00133
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13536 2.86841 0.00377
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17122 2.84499 0.01621
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52376 2.47725 0.00101
0.47433 0.53732 -0.98835

3.49802 3.46682 0.96485
3.52215 3.52054 1.04269
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48881 0.48027 -1.03091
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47874 0.47817 -1.04310
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52147 3.52129 1.04276
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52147 3.52129 1.04276
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47874 0.47817 -1.04310
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48882 0.48027 -1.03091
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52215 3.52054 1.04269
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49803 3.46683 0.96486
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47433 0.53733 -0.98834
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52379 2.47756 0.00135
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17123 2.84500 0.01623
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13534 2.86835 0.00369
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08266 2.91611 -0.00124
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08314 2.91624 -0.00062
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.06969 2.92760 -0.00271
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.06573 2.93194 -0.00233
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.06911 2.92880 -0.00209
+------------------------------------------------------------------------------+
| 23 E = -61.1874 dE = 1.713727e-02 dH = 3.752175e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.06969 2.93208 0.00178
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.06604 2.93637 0.00241
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.06950 2.93282 0.00232
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08282 2.92032 0.00314
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08111 2.92150 0.00261
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13401 2.87077 0.00478
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17016 2.84488 0.01505
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52348 2.45780 -0.01872
0.47414 0.53668 -0.98918

3.49787 3.46659 0.96446
3.52205 3.52044 1.04249
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48876 0.48027 -1.03097
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47880 0.47823 -1.04297
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52141 3.52123 1.04264
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52141 3.52123 1.04264
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47880 0.47823 -1.04297
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48876 0.48027 -1.03097
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52205 3.52044 1.04249
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49788 3.46660 0.96448
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47414 0.53669 -0.98917
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52351 2.45805 -0.01844
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17023 2.84500 0.01523
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13400 2.87071 0.00471
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08108 2.92148 0.00256
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08282 2.92034 0.00316
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.06951 2.93284 0.00236
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.06603 2.93637 0.00239
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.06968 2.93203 0.00171
+------------------------------------------------------------------------------+
| 24 E = -61.1842 dE = 3.181478e-03 dH = 4.283973e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.06962 2.93183 0.00145
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.06578 2.93624 0.00201
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.06909 2.93288 0.00197
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08249 2.92014 0.00263
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08027 2.92130 0.00157
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13390 2.87052 0.00442
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17061 2.84502 0.01563
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52385 2.45957 -0.01658
0.47416 0.53677 -0.98907

3.49796 3.46669 0.96465
3.52206 3.52044 1.04250
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48879 0.48029 -1.03092
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47881 0.47825 -1.04294
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52140 3.52122 1.04261
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52140 3.52122 1.04261
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47881 0.47825 -1.04294
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48879 0.48029 -1.03092
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52206 3.52044 1.04250
| 18 O [ 0.717 , 0.717 , 23.924 ]

| 19 Mg [ 2.150 , 2.150 , 23.924 ]
3.49797 3.46670 0.96466
0.47416 0.53677 -0.98907
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52387 2.45974 -0.01640
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17059 2.84499 0.01558
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13389 2.87047 0.00436
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08033 2.92140 0.00173
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08251 2.92018 0.00269
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.06904 2.93281 0.00185
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.06574 2.93623 0.00197
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.06962 2.93181 0.00143
+------------------------------------------------------------------------------+
| 25 E = -61.1822 dE = 1.973725e-03 dH = 3.431351e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.06854 2.93246 0.00100
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.06432 2.93705 0.00138
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.06725 2.93394 0.00119
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08081 2.92073 0.00155
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07801 2.92254 0.00054
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13254 2.87096 0.00349
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17011 2.84566 0.01576
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52436 2.46352 -0.01212
0.47418 0.53685 -0.98897

3.49808 3.46681 0.96490
3.52208 3.52046 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48882 0.48031 -1.03088
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47883 0.47826 -1.04291
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52120 1.04259
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52120 1.04259
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47883 0.47826 -1.04291
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48882 0.48031 -1.03088
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52208 3.52046 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49808 3.46681 0.96489
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47418 0.53685 -0.98897
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52436 2.46356 -0.01208
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17008 2.84561 0.01569
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13253 2.87092 0.00345
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07807 2.92261 0.00068
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08087 2.92080 0.00167
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.06722 2.93391 0.00113
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.06425 2.93700 0.00125
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.06851 2.93240 0.00091
+------------------------------------------------------------------------------+
| 26 E = -61.1828 dE = 6.076433e-04 dH = 1.983418e-02
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
==============================================
====
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.06780 2.93202 -0.00018
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.06313 2.93679 -0.00008
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.06586 2.93420 0.00006
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.07993 2.92049 0.00041
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07673 2.92353 0.00026
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13219 2.87078 0.00297
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17035 2.84483 0.01518
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52537 2.46873 -0.00591
0.47414 0.53690 -0.98896

3.49808 3.46684 0.96492
3.52209 3.52046 1.04255
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48881 0.48031 -1.03088
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47883 0.47827 -1.04290
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52138 3.52119 1.04257
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52138 3.52119 1.04257
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47883 0.47827 -1.04290
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48881 0.48030 -1.03088
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52046 1.04255
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49808 3.46683 0.96491
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47414 0.53689 -0.98896
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52537 2.46871 -0.00592
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17032 2.84478 0.01510
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13219 2.87077 0.00296
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07677 2.92360 0.00037
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.07992 2.92048 0.00039
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.06581 2.93414 -0.00005
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.06315 2.93683 -0.00002
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.06783 2.93203 -0.00014
+------------------------------------------------------------------------------+
| 27 E = -61.1851 dE = 2.251689e-03 dH = 1.420164e-03
+------------------------------------------------------------------------------+
|
|
|
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|
| Equivalent Bulk [Finished Tue Sep 23 08:54:17 2014]

|
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.02610 3.03233 0.05844
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.16632 2.90935 0.07567
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.18362 2.91099 0.09461
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.22702 3.06356 0.29059
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.24571 3.02467 0.27038
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.27088 2.98473 0.25561
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.26547 2.93776 0.20324
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.56828 3.06909 0.63737
0.47760 0.54761 -0.97479

3.50423 3.47874 0.98297
3.52278 3.52074 1.04352
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49045 0.48105 -1.02850
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47900 0.47822 -1.04278
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52152 3.52125 1.04277
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52152 3.52125 1.04277
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47900 0.47822 -1.04278
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49048 0.48106 -1.02847
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52279 3.52075 1.04354
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.50433 3.47890 0.98323
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47765 0.54776 -0.97459
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.56893 3.07676 0.64569
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.26649 2.93939 0.20588
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.27152 2.98608 0.25760
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.24546 3.02362 0.26908
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.22713 3.06402 0.29115
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.18364 2.91138 0.09502
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.16354 2.91047 0.07401
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.00538 3.00820 0.01358
+------------------------------------------------------------------------------+
| 0 E = -37.5117 dE = 1.000000e+00 dH = 1.208460e+01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.31362 2.53918 -1.14720
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
3.15336 1.28873 -3.55791
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
1.98022 0.68158 -5.33820
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
1.12364 0.43760 -6.43876
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
0.55458 0.23912 -7.20630
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
0.27478 0.14942 -7.57579
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
0.15984 0.08395 -7.75621
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
0.22205 0.13086 -7.64709
0.33144 0.33906 -1.32950

1.75739 1.68509 -2.55752
1.63837 1.64239 -2.71924
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.35420 0.34825 -1.29755
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.35437 0.35379 -1.29184
| 13 O [ 2.150 , 2.150 , 17.338 ]
1.66124 1.65389 -2.68487
| 14 O [ 0.717 , 0.717 , 19.534 ]
1.66000 1.65273 -2.68728
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.35418 0.35362 -1.29221
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.35346 0.34772 -1.29881
| 17 O [ 2.150 , 2.150 , 21.729 ]
1.63594 1.64061 -2.72345
| 18 O [ 0.717 , 0.717 , 23.924 ]
1.74961 1.67888 -2.57152
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.33045 0.33795 -1.33159
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
0.21933 0.12963 -7.65104
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
0.15742 0.08280 -7.75977
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
0.27133 0.14815 -7.58051
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
0.55020 0.23775 -7.21206
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
1.11829 0.43585 -6.44586
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
1.97758 0.68068 -5.34173
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
3.15458 1.28944 -3.55598
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.30035 2.52495 -1.17470
+------------------------------------------------------------------------------+
| 1 E = -30.0634 dE = 7.448315e+00 dH = 4.053949e+02
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.91581 2.99212 -0.09206
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
4.97813 2.83280 -0.18907
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
4.78884 2.68590 -0.52526
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.28146 2.40529 -1.31324
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
3.95390 2.13427 -1.91183
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
3.79370 1.93234 -2.27396
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
3.68200 1.84747 -2.47053
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
4.58469 1.43865 -1.97666
0.47825 0.53136 -0.99038

3.47489 3.47422 0.94911
3.53003 3.53042 1.06045
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49116 0.48707 -1.02177
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.48478 0.48237 -1.03285
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.53245 3.53195 1.06440
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.53236 3.53193 1.06429
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.48457 0.48237 -1.03306
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48948 0.48719 -1.02334
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52951 3.53030 1.05981
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.47025 3.47289 0.94314
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47768 0.52574 -0.99658
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
4.45037 1.37561 -2.17403
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
3.50789 1.75764 -2.73447
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
3.66727 1.86007 -2.47266
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
3.85316 2.08409 -2.06275
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
4.23709 2.38096 -1.38195
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
4.78045 2.67548 -0.54406
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
4.98215 2.83898 -0.17888
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.91867 2.99173 -0.08960
+------------------------------------------------------------------------------+
| 2 E = -62.3715 dE = 3.230813e+01 dH = 7.154232e+01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.94289 2.99529 -0.06182
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.04769 2.85930 -0.09301
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.01366 2.86408 -0.12225
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
4.97038 2.91191 -0.11771
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.06980 2.95291 0.02271
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.10901 2.94103 0.05004
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.09100 2.87055 -0.03844
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.27716 1.80852 -0.91431
0.47299 0.52473 -1.00228

3.48566 3.46405 0.94971
3.52473 3.52439 1.04912
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48824 0.48191 -1.02985
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.48045 0.47978 -1.03977
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52552 3.52542 1.05095
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52573 3.52549 1.05122
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.48064 0.47975 -1.03961
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49098 0.48176 -1.02727
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52613 3.52459 1.05073
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49783 3.46570 0.96353
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47624 0.52815 -0.99561
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.43865 2.04369 -0.51766
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.33029 3.12147 0.45176
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.35202 3.11135 0.46337
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.31642 3.13398 0.45039
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.25227 3.02026 0.27253
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.23237 2.96344 0.19581
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.20188 2.92406 0.12595
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.03474 3.01611 0.05084
+------------------------------------------------------------------------------+
| 3 E = -68.2823 dE = 5.910724e+00 dH = 4.575006e+00
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.99145 3.00613 -0.00243
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.13695 2.89345 0.03040
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.15814 2.91471 0.07284
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.17211 2.96683 0.13895
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.25373 3.04973 0.30345
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.30014 3.01863 0.31877
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.28919 3.03995 0.32914
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.41865 1.94234 -0.63901
0.47467 0.52587 -0.99947

3.49406 3.46333 0.95739
3.52502 3.52380 1.04882
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48976 0.48140 -1.02884
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.48029 0.47951 -1.04020
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52496 3.52477 1.04974
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52496 3.52478 1.04974
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.48029 0.47951 -1.04020
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48972 0.48141 -1.02887
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52500 3.52381 1.04880
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49379 3.46329 0.95708
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47461 0.52573 -0.99966
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.41545 1.93562 -0.64894
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.28640 3.04345 0.32985
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.29089 3.01553 0.30643
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.22967 3.03463 0.26430
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.12272 2.93964 0.06236
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.10362 2.88171 -0.01468
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.09347 2.86986 -0.03667
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.95951 2.99100 -0.04949
+------------------------------------------------------------------------------+
| 4 E = -68.2601 dE = 2.213273e-02 dH = 2.185931e+00
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.93884 2.99354 -0.06762
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.04773 2.84907 -0.10320
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.03254 2.85373 -0.11373
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.03952 2.90348 -0.05700
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.16187 2.97834 0.14021
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.26168 2.98075 0.24243
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.28764 3.04838 0.33601
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
5.47357 2.17136 -0.35508

0.47550 0.53129 -0.99321
|
|
| 9 O [ 2.150 , 2.150 , 12.947 ]

| 10 O [ 0.717 , 0.717 , 15.143 ]
3.49767 3.46540 0.96307
3.52448 3.52288 1.04735
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49029 0.48116 -1.02855
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47999 0.47917 -1.04084
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52398 3.52374 1.04771
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52398 3.52374 1.04773
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.48000 0.47917 -1.04083
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49038 0.48117 -1.02845
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52453 3.52289 1.04742
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49802 3.46573 0.96375
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47566 0.53163 -0.99271
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.47640 2.19724 -0.32636
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.29599 3.06381 0.35980
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.27189 2.99288 0.26477
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.17107 2.98609 0.15716
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.04346 2.89999 -0.05655
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.03111 2.85001 -0.11888
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.04698 2.84768 -0.10535
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.93400 2.98667 -0.07933
+------------------------------------------------------------------------------+
| 5 E = -68.2355 dE = 2.465470e-02 dH = 1.788129e+00
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
5.00375 3.02345 0.02720
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.13719 2.91667 0.05386
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.12369 2.91456 0.03826
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.09121 2.94050 0.03171
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.13994 2.94475 0.08469
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.21720 2.91887 0.13607
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.25385 2.97993 0.23378
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.50007 2.33056 -0.16937
0.47599 0.53528 -0.98873

3.49941 3.46783 0.96724
3.52427 3.52255 1.04683
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49053 0.48119 -1.02828
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47988 0.47905 -1.04108
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52359 3.52334 1.04693
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52359 3.52334 1.04694
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47988 0.47905 -1.04107
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49054 0.48119 -1.02827
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52429 3.52256 1.04684
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49944 3.46786 0.96729
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47603 0.53521 -0.98876
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.49987 2.33742 -0.16271
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.26093 2.99102 0.25196
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.22735 2.92732 0.15467
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.15139 2.95189 0.10328
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.10089 2.94156 0.04245
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.12980 2.91560 0.04539
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.14154 2.91847 0.06001
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
5.00067 3.01579 0.01646
+------------------------------------------------------------------------------+
| 6 E = -68.397 dE = 1.615752e-01 dH = 2.521451e+00
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.99315 3.01643 0.00958
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.12639 2.90289 0.02928
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.12411 2.91492 0.03902
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.10420 2.95839 0.06259
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.14242 2.95128 0.09371
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.20243 2.90567 0.10810
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.23026 2.93255 0.16281
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.50832 2.38566 -0.10602
0.47605 0.53661 -0.98734

3.49984 3.46861 0.96845
3.52419 3.52244 1.04663
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49061 0.48119 -1.02819
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47986 0.47903 -1.04112
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52348 3.52322 1.04669
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52349 3.52322 1.04671
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47987 0.47903 -1.04110
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49073 0.48125 -1.02802
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52426 3.52247 1.04673
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.50035 3.46940 0.96975
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47631 0.53732 -0.98637
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.51218 2.43348 -0.05433
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.24101 2.95182 0.19283
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.21042 2.91524 0.12566
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.14043 2.95191 0.09234
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.09065 2.94855 0.03920
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.10600 2.90314 0.00914
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10994 2.89135 0.00128
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97493 3.00254 -0.02252
+------------------------------------------------------------------------------+
| 7 E = -68.3278 dE = 6.920266e-02 dH = 2.425116e+00
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98474 3.01319 -0.00206
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11427 2.89442 0.00869
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.11102 2.90791 0.01893
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.09368 2.95549 0.04917
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.13442 2.94909 0.08351
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.19589 2.90292 0.09882
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.22367 2.92092 0.14459
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.51365 2.43021 -0.05614
0.47619 0.53753 -0.98628

3.50027 3.46933 0.96960
3.52421 3.52243 1.04664
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49072 0.48123 -1.02805
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47986 0.47903 -1.04111
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52346 3.52320 1.04666
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52346 3.52320 1.04666
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47987 0.47903 -1.04110
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49071 0.48123 -1.02805
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52422 3.52243 1.04666
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.50024 3.46928 0.96952
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47622 0.53735 -0.98643
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.51265 2.43061 -0.05674
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.23073 2.93259 0.16333
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.20392 2.90915 0.11307
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.14123 2.95324 0.09447
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.09748 2.95517 0.05265
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.11138 2.90615 0.01753
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.11309 2.89283 0.00592
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97687 3.00285 -0.02029
+------------------------------------------------------------------------------+
| 8 E = -68.2666 dE = 6.128670e-02 dH = 2.272120e+00
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98669 3.01573 0.00242
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11385 2.89706 0.01091
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.10502 2.90532 0.01034
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08423 2.95163 0.03586
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.12323 2.94361 0.06685
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.18499 2.89715 0.08214
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.21208 2.90237 0.11445
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.51692 2.45517 -0.02790
0.47619 0.53805 -0.98577

3.50037 3.46964 0.97001
3.52420 3.52241 1.04661
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49077 0.48125 -1.02799
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47988 0.47904 -1.04107
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52345 3.52319 1.04664
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52345 3.52319 1.04664
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47989 0.47905 -1.04107
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49078 0.48126 -1.02797
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52422 3.52242 1.04663
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.50040 3.46966 0.97006
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47624 0.53796 -0.98580
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.51635 2.45751 -0.02613
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.21655 2.91030 0.12684
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.18917 2.89954 0.08871
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.12668 2.94515 0.07183
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08714 2.95163 0.03877
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.10669 2.90507 0.01176
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.11467 2.89770 0.01237
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.98024 3.00585 -0.01391
+------------------------------------------------------------------------------+
| 9 E = -68.0954 dE = 1.711426e-01 dH = 1.965226e+00
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.99013 3.01973 0.00987
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11399 2.90304 0.01703
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.09543 2.90668 0.00211
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.06145 2.94477 0.00622
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08530 2.92318 0.00848
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.14442 2.87136 0.01578
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17599 2.85466 0.03065
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52246 2.49501 0.01747
0.47607 0.53892 -0.98501

3.50036 3.47001 0.97037
3.52420 3.52240 1.04660
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49087 0.48129 -1.02784
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47997 0.47913 -1.04090
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52348 3.52322 1.04671
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52349 3.52323 1.04671
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47997 0.47913 -1.04090
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49087 0.48129 -1.02783
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52420 3.52241 1.04661
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.50033 3.46992 0.97025
| 19 Mg [ 2.150 , 2.150 , 23.924 ]

| 20 Fe [ 0.717 , 0.717 , 26.124 ]
0.47609 0.53875 -0.98516

5.52114 2.48835 0.00949
|
|
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17543 2.85439 0.02982
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.14609 2.87283 0.01892
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08850 2.92610 0.01461
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.06319 2.94568 0.00887
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.09390 2.90495 -0.00115
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10996 2.89965 0.00961
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97928 3.00679 -0.01393
+------------------------------------------------------------------------------+
| 10 E = -67.9075 dE = 1.878835e-01 dH = 7.651444e-01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98747 3.01872 0.00619
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11026 2.90155 0.01181
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.09008 2.90804 -0.00187
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.05216 2.94261 -0.00523
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.06728 2.91486 -0.01786
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.12208 2.85790 -0.02002
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.15532 2.83057 -0.01411
| 7 Fe [ 2.150 , 2.150 , 10.748 ]
5.52274 2.49371 0.01645
| 8 Mg [ 0.717 , 0.717 , 12.947 ]

| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
0.47587 0.53892 -0.98521

3.50006 3.46976 0.96981
3.52417 3.52239 1.04656
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49087 0.48128 -1.02784
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.48003 0.47919 -1.04078
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52351 3.52326 1.04677
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52352 3.52326 1.04677
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.48003 0.47919 -1.04077
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49089 0.48130 -1.02781
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52419 3.52240 1.04659
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.50010 3.46980 0.96990
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47592 0.53891 -0.98516
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52211 2.49286 0.01498
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.15094 2.82630 -0.02276
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.11886 2.85640 -0.02475
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.06559 2.91449 -0.01992
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.05169 2.94244 -0.00588
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.09000 2.90809 -0.00191
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10951 2.90176 0.01127
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97962 3.00726 -0.01313
+------------------------------------------------------------------------------+
| 11 E = -67.831 dE = 7.657750e-02 dH = 2.336303e-01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98685 3.01830 0.00515
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11053 2.90136 0.01189
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.09114 2.90855 -0.00031
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.05601 2.94208 -0.00191
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07310 2.91873 -0.00817
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.12787 2.86182 -0.01031
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.15924 2.83437 -0.00639
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52117 2.47788 -0.00094
0.47571 0.53848 -0.98581

3.49973 3.46930 0.96903
3.52409 3.52233 1.04642
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49077 0.48123 -1.02800
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.48002 0.47920 -1.04078
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52346 3.52321 1.04667
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52346 3.52321 1.04668
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.48002 0.47920 -1.04078
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49078 0.48124 -1.02798
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52410 3.52234 1.04643
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49975 3.46931 0.96907
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47576 0.53844 -0.98580
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52060 2.47757 -0.00184
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.15795 2.83412 -0.00793
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.12682 2.86171 -0.01147
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07155 2.91760 -0.01084
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.05520 2.94128 -0.00352
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.09109 2.90846 -0.00045
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.11029 2.90210 0.01239
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97981 3.00739 -0.01280
+------------------------------------------------------------------------------+
| 12 E = -67.8307 dE = 2.668509e-04 dH = 1.276442e-01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98640 3.01818 0.00458
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11129 2.90102 0.01231
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.09333 2.90917 0.00250
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.06308 2.94167 0.00475
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08330 2.92409 0.00739
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.14048 2.86920 0.00968
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17125 2.84826 0.01952
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.51999 2.46549 -0.01452
0.47551 0.53796 -0.98653

3.49938 3.46880 0.96818
3.52393 3.52220 1.04613
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49061 0.48114 -1.02825
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47997 0.47917 -1.04086
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52333 3.52309 1.04642
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52333 3.52309 1.04642
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47997 0.47917 -1.04086
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49061 0.48115 -1.02824
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52393 3.52220 1.04613
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49938 3.46879 0.96817
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47555 0.53791 -0.98654
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.51951 2.46509 -0.01540
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17111 2.84942 0.02053
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.14013 2.86862 0.00875
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08337 2.92408 0.00745
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.06392 2.94209 0.00601
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.09354 2.90903 0.00256
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.11031 2.90063 0.01093
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97898 3.00692 -0.01410
+------------------------------------------------------------------------------+
| 13 E = -67.8319 dE = 1.243893e-03 dH = 3.055863e-01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98590 3.01839 0.00429
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11085 2.90054 0.01139
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.09306 2.90958 0.00263
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.06506 2.94157 0.00663
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08392 2.92441 0.00833
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.14150 2.86900 0.01050
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17333 2.85066 0.02399
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52064 2.46895 -0.01041
0.47541 0.53788 -0.98671

3.49928 3.46870 0.96798
3.52381 3.52210 1.04591
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49052 0.48109 -1.02839
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47993 0.47914 -1.04093
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52321 3.52298 1.04619
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52321 3.52298 1.04619
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47993 0.47914 -1.04093
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49052 0.48109 -1.02839
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52381 3.52210 1.04591
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49927 3.46867 0.96794
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47544 0.53782 -0.98674
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52009 2.46733 -0.01258
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17305 2.85127 0.02432
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.14157 2.86917 0.01074
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08419 2.92475 0.00894
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.06530 2.94120 0.00650
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.09300 2.90913 0.00213
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.11037 2.90090 0.01127
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97921 3.00748 -0.01331
+------------------------------------------------------------------------------+
| 14 E = -67.8248 dE = 7.134060e-03 dH = 3.728936e-01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98586 3.01855 0.00440
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.11074 2.90066 0.01139
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.09256 2.90967 0.00223
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.06463 2.94112 0.00575
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08282 2.92395 0.00677
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.14035 2.86835 0.00870
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17228 2.84927 0.02155
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52072 2.46877 -0.01051
0.47539 0.53787 -0.98674

3.49927 3.46868 0.96795
3.52379 3.52208 1.04586
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49049 0.48108 -1.02843
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47992 0.47913 -1.04095
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52319 3.52295 1.04614
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52319 3.52295 1.04614
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47992 0.47913 -1.04095
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49050 0.48108 -1.02842
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52379 3.52208 1.04586
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49926 3.46866 0.96792
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47542 0.53782 -0.98676
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52026 2.46779 -0.01195
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17189 2.84969 0.02158
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.14030 2.86848 0.00878
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08293 2.92411 0.00704
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.06489 2.94084 0.00573
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.09258 2.90937 0.00196
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.11019 2.90092 0.01111
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97907 3.00749 -0.01344
+------------------------------------------------------------------------------+
| 15 E = -67.6656 dE = 1.591750e-01 dH = 3.277012e-01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98424 3.02016 0.00440
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10912 2.90120 0.01032
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.08776 2.91206 -0.00018
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.06403 2.93526 -0.00071
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07465 2.92119 -0.00416
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13275 2.86379 -0.00346
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.16598 2.83931 0.00529
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52268 2.47293 -0.00439
0.47503 0.53773 -0.98723

3.49906 3.46842 0.96749
3.52336 3.52169 1.04505
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.49014 0.48088 -1.02899
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47968 0.47894 -1.04138
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52272 3.52250 1.04522
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52272 3.52250 1.04522
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47968 0.47894 -1.04138
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.49014 0.48088 -1.02899
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52336 3.52170 1.04505
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49906 3.46841 0.96747
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47505 0.53771 -0.98724
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52241 2.47141 -0.00618
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.16464 2.83853 0.00317
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13113 2.86247 -0.00640
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07395 2.92130 -0.00475
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.06372 2.93508 -0.00119
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.08731 2.91153 -0.00117
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10862 2.90189 0.01051
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97838 3.00893 -0.01269
+------------------------------------------------------------------------------+
| 16 E = -67.6125 dE = 5.317045e-02 dH = 6.442603e-02
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98382 3.02074 0.00456
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10938 2.90116 0.01054
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.08815 2.91219 0.00034
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.06983 2.93474 0.00457
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.08109 2.92502 0.00611
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.14053 2.86798 0.00850
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17365 2.84784 0.02149
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52241 2.46635 -0.01124
0.47489 0.53744 -0.98767

3.49884 3.46808 0.96693
3.52317 3.52153 1.04470
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48994 0.48077 -1.02928
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47956 0.47884 -1.04160
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52253 3.52232 1.04485
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52253 3.52232 1.04485
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47956 0.47884 -1.04160
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48994 0.48077 -1.02928
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52317 3.52153 1.04470
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49884 3.46807 0.96692
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47490 0.53742 -0.98768
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52233 2.46589 -0.01178
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17381 2.84823 0.02204
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.14099 2.86867 0.00966
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.08122 2.92487 0.00609
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.07010 2.93453 0.00463
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.08833 2.91238 0.00071
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10866 2.90129 0.00995
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97768 3.00889 -0.01344
+------------------------------------------------------------------------------+
| 17 E = -67.5728 dE = 3.960877e-02 dH = 2.380932e-01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98315 3.02136 0.00451
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10872 2.90130 0.01002
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.08634 2.91320 -0.00046
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.06959 2.93253 0.00212
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07777 2.92380 0.00157
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13747 2.86619 0.00366
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17113 2.84388 0.01501
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
5.52320 2.46836 -0.00845

0.47478 0.53742 -0.98780
|
|
| 9 O [ 2.150 , 2.150 , 12.947 ]

| 10 O [ 0.717 , 0.717 , 15.143 ]
3.49876 3.46797 0.96673
3.52302 3.52139 1.04441
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48981 0.48070 -1.02949
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47946 0.47876 -1.04178
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52237 3.52217 1.04453
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52237 3.52217 1.04454
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47946 0.47876 -1.04178
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48981 0.48070 -1.02949
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52302 3.52139 1.04441
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49876 3.46797 0.96673
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47479 0.53741 -0.98780
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52320 2.46794 -0.00886
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17095 2.84389 0.01483
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13731 2.86620 0.00351
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07766 2.92374 0.00140
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.06969 2.93242 0.00211
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.08626 2.91312 -0.00062
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10808 2.90171 0.00979
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97743 3.00948 -0.01308
+------------------------------------------------------------------------------+
| 18 E = -67.5461 dE = 2.677435e-02 dH = 1.213974e-01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98292 3.02159 0.00451
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10857 2.90135 0.00992
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.08587 2.91349 -0.00064
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.07003 2.93185 0.00187
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07740 2.92383 0.00124
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13725 2.86601 0.00326
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17105 2.84349 0.01454
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52341 2.46853 -0.00806
0.47475 0.53740 -0.98786

3.49871 3.46791 0.96662
3.52297 3.52134 1.04431
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48975 0.48067 -1.02958
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47942 0.47872 -1.04186
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52231 3.52211 1.04443
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52231 3.52212 1.04443
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47942 0.47872 -1.04186
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48976 0.48067 -1.02958
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52297 3.52134 1.04431
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49872 3.46790 0.96662
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47475 0.53739 -0.98786
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52342 2.46801 -0.00857
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17084 2.84343 0.01427
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13703 2.86598 0.00301
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07725 2.92376 0.00102
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.07008 2.93172 0.00181
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.08578 2.91344 -0.00078
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10791 2.90177 0.00968
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97728 3.00964 -0.01308
+------------------------------------------------------------------------------+
| 19 E = -67.4077 dE = 1.384093e-01 dH = 1.071579e-01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98107 3.02332 0.00439
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10742 2.90172 0.00914
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.08232 2.91572 -0.00196
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.07377 2.92667 0.00044
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07508 2.92430 -0.00062
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13615 2.86503 0.00118
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17101 2.84119 0.01220
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52492 2.46911 -0.00597
0.47447 0.53723 -0.98830

3.49836 3.46739 0.96575
3.52256 3.52095 1.04351
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48934 0.48046 -1.03021
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47911 0.47846 -1.04243
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52189 3.52170 1.04359
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52189 3.52170 1.04359
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47911 0.47846 -1.04243
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48934 0.48045 -1.03021
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52256 3.52095 1.04351
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49836 3.46738 0.96574
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47445 0.53722 -0.98833
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52504 2.46819 -0.00678
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17073 2.84076 0.01149
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13569 2.86481 0.00050
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07474 2.92420 -0.00106
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.07362 2.92650 0.00012
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.08218 2.91587 -0.00195
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10668 2.90218 0.00887
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97607 3.01080 -0.01313
+------------------------------------------------------------------------------+
| 20 E = -67.6062 dE = 1.985323e-01 dH = 1.584464e-02
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.98380 3.02094 0.00474
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10911 2.90136 0.01047
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.08722 2.91249 -0.00029
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.06759 2.93404 0.00163
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07709 2.92293 0.00002
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13618 2.86554 0.00172
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.16973 2.84313 0.01286
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52291 2.47052 -0.00658
0.47492 0.53758 -0.98750

3.49887 3.46814 0.96701
3.52320 3.52155 1.04475
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48995 0.48078 -1.02927
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47955 0.47883 -1.04162
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52256 3.52236 1.04492
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52256 3.52236 1.04492
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47955 0.47883 -1.04162
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48995 0.48078 -1.02926
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52321 3.52155 1.04476
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49888 3.46814 0.96702
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47493 0.53757 -0.98750
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52280 2.47004 -0.00715
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.16895 2.84253 0.01149
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13557 2.86523 0.00080
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07689 2.92294 -0.00017
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.06778 2.93407 0.00186
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.08716 2.91243 -0.00041
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10832 2.90156 0.00988
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97765 3.00905 -0.01331
+------------------------------------------------------------------------------+
| 21 E = -67.2659 dE = 3.402603e-01 dH = 1.152026e-01
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97896 3.02516 0.00413
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10627 2.90192 0.00818
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07899 2.91817 -0.00284
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.07902 2.92136 0.00038
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07436 2.92547 -0.00017
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13732 2.86555 0.00287
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17304 2.84128 0.01432
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52620 2.46703 -0.00676
0.47417 0.53697 -0.98886

3.49795 3.46676 0.96472
3.52210 3.52051 1.04261
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48890 0.48023 -1.03086
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47879 0.47819 -1.04302
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52142 3.52125 1.04267
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52142 3.52125 1.04268
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47879 0.47819 -1.04302
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48891 0.48023 -1.03086
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52210 3.52051 1.04261
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49796 3.46677 0.96473
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47414 0.53699 -0.98887
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52657 2.46728 -0.00614
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17327 2.84107 0.01434
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13734 2.86561 0.00295
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07440 2.92550 -0.00010
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.07913 2.92147 0.00060
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07875 2.91814 -0.00311
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10556 2.90259 0.00815
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97474 3.01204 -0.01322
+------------------------------------------------------------------------------+
| 22 E = -67.2607 dE = 5.281464e-03 dH = 1.390089e-02
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97894 3.02532 0.00426
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10631 2.90197 0.00828
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07895 2.91817 -0.00288
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.07942 2.92126 0.00068
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07461 2.92569 0.00030
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13751 2.86552 0.00303
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17331 2.84164 0.01495
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52631 2.46811 -0.00558
0.47417 0.53697 -0.98886

3.49798 3.46678 0.96475
3.52210 3.52050 1.04259
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48889 0.48024 -1.03087
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47879 0.47819 -1.04302
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52142 3.52124 1.04266
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52142 3.52124 1.04266
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47879 0.47819 -1.04301
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48890 0.48024 -1.03087
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52210 3.52050 1.04260
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49798 3.46677 0.96475
| 19 Mg [ 2.150 , 2.150 , 23.924 ]

| 20 Fe [ 0.717 , 0.717 , 26.124 ]
0.47414 0.53698 -0.98888

5.52658 2.46765 -0.00577
|
|
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17352 2.84150 0.01501
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13744 2.86550 0.00294
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07456 2.92569 0.00026
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.07944 2.92124 0.00068
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07878 2.91832 -0.00290
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10553 2.90254 0.00808
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97466 3.01210 -0.01324
+------------------------------------------------------------------------------+
| 23 E = -67.2606 dE = 5.545789e-05 dH = 3.781256e-03
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97850 3.02574 0.00424
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10629 2.90210 0.00839
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07871 2.91855 -0.00275
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08043 2.92042 0.00085
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07460 2.92575 0.00035
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13762 2.86562 0.00324
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17339 2.84186 0.01526
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52623 2.46772 -0.00605
0.47411 0.53691 -0.98898

3.49807 3.46680 0.96487
3.52207 3.52045 1.04252
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48888 0.48026 -1.03086
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47883 0.47824 -1.04293
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52121 1.04259
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52121 1.04259
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47883 0.47824 -1.04293
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48888 0.48026 -1.03086
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52207 3.52045 1.04252
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49808 3.46680 0.96488
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47409 0.53693 -0.98898
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52641 2.46770 -0.00589
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17359 2.84180 0.01539
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13766 2.86570 0.00337
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07462 2.92579 0.00041
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08049 2.92037 0.00086
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07853 2.91867 -0.00280
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10550 2.90269 0.00819
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97432 3.01231 -0.01336
+------------------------------------------------------------------------------+
| 24 E = -67.2609 dE = 3.132117e-04 dH = 7.907807e-03
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97844 3.02581 0.00425
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10627 2.90214 0.00841
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07863 2.91858 -0.00280
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08044 2.92024 0.00068
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07453 2.92578 0.00031
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13752 2.86556 0.00307
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17329 2.84176 0.01505
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52621 2.46766 -0.00613
0.47411 0.53692 -0.98897

3.49807 3.46679 0.96486
3.52208 3.52045 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48888 0.48027 -1.03086
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47883 0.47824 -1.04293
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52121 1.04260
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52121 1.04260
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47883 0.47824 -1.04293
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48888 0.48027 -1.03085
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52208 3.52045 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49808 3.46679 0.96487
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47409 0.53693 -0.98898
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52638 2.46762 -0.00600
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17343 2.84165 0.01508
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13750 2.86561 0.00311
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07452 2.92579 0.00031
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08050 2.92021 0.00071
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07843 2.91868 -0.00288
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10549 2.90273 0.00822
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97429 3.01236 -0.01336
+------------------------------------------------------------------------------+
| 25 E = -67.2605 dE = 3.624336e-04 dH = 2.304396e-03
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97835 3.02590 0.00425
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10626 2.90217 0.00842
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07855 2.91862 -0.00283
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08057 2.92006 0.00063
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07451 2.92578 0.00028
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13752 2.86558 0.00310
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17326 2.84174 0.01501
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52620 2.46769 -0.00611
0.47411 0.53692 -0.98898

3.49808 3.46679 0.96486
3.52208 3.52045 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48888 0.48027 -1.03085
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47824 -1.04292
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52121 1.04260
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52121 1.04260
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47824 -1.04292
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48888 0.48027 -1.03085
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52208 3.52045 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49808 3.46678 0.96487
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47409 0.53693 -0.98898
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52635 2.46761 -0.00604
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17338 2.84164 0.01502
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13749 2.86561 0.00310
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07449 2.92579 0.00028
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08063 2.92003 0.00067
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07836 2.91873 -0.00291
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10547 2.90276 0.00823
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97423 3.01241 -0.01336
+------------------------------------------------------------------------------+
| 26 E = -67.2591 dE = 1.467868e-03 dH = 1.383630e-03
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97794 3.02642 0.00436
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10619 2.90230 0.00849
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07822 2.91895 -0.00284
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08134 2.91922 0.00056
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07431 2.92580 0.00012
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13733 2.86545 0.00278
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17309 2.84160 0.01469
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52617 2.46774 -0.00608
0.47411 0.53692 -0.98897

3.49810 3.46676 0.96486
3.52209 3.52045 1.04254
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48028 -1.03085
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04291
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52138 3.52120 1.04258
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52138 3.52120 1.04258
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04291
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48028 -1.03085
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52045 1.04254
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49810 3.46675 0.96485
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47410 0.53692 -0.98898
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52623 2.46768 -0.00609
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17313 2.84153 0.01466
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13726 2.86544 0.00271
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07428 2.92584 0.00012
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08140 2.91914 0.00054
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07803 2.91908 -0.00289
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10537 2.90289 0.00826
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97395 3.01274 -0.01330
+------------------------------------------------------------------------------+
| 27 E = -67.2591 dE = 1.064670e-05 dH = 5.129344e-03
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97787 3.02647 0.00433
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10618 2.90230 0.00847
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07820 2.91898 -0.00282
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08147 2.91913 0.00060
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07439 2.92585 0.00023
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13744 2.86553 0.00297
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17318 2.84171 0.01489
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52617 2.46778 -0.00604
0.47411 0.53693 -0.98897

3.49810 3.46676 0.96486
3.52209 3.52045 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48028 -1.03085
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04292
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52138 3.52120 1.04258
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52138 3.52120 1.04258
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04292
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48028 -1.03085
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52045 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49810 3.46675 0.96486
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47410 0.53693 -0.98897
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52623 2.46773 -0.00604
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17324 2.84166 0.01489
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13740 2.86556 0.00296
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07436 2.92585 0.00020
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08155 2.91909 0.00064
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07800 2.91908 -0.00291
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10536 2.90290 0.00827
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97390 3.01276 -0.01334
+------------------------------------------------------------------------------+
| 28 E = -67.2595 dE = 4.372206e-04 dH = 7.359342e-04
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97774 3.02661 0.00435
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10615 2.90232 0.00848
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07811 2.91904 -0.00285
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08169 2.91890 0.00059
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07438 2.92586 0.00024
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13747 2.86555 0.00302
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17321 2.84176 0.01496
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52616 2.46778 -0.00605
0.47411 0.53693 -0.98897

3.49810 3.46675 0.96485
3.52209 3.52045 1.04254
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48029 -1.03085
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04291
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52138 3.52120 1.04258
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52138 3.52120 1.04258
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04291
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48029 -1.03085
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52045 1.04254
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49811 3.46674 0.96485
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47410 0.53692 -0.98897
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52620 2.46774 -0.00606
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17325 2.84172 0.01497
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13744 2.86558 0.00301
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07437 2.92589 0.00026
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08177 2.91883 0.00060
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07792 2.91917 -0.00291
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10533 2.90292 0.00826
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97382 3.01286 -0.01333
+------------------------------------------------------------------------------+
| 29 E = -67.2596 dE = 8.632608e-05 dH = 2.012756e-04
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97750 3.02686 0.00436
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10611 2.90236 0.00848
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07797 2.91917 -0.00286
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08208 2.91854 0.00062
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07435 2.92589 0.00024
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13749 2.86558 0.00307
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17322 2.84179 0.01501
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52615 2.46779 -0.00607
0.47410 0.53692 -0.98897

3.49811 3.46674 0.96486
3.52209 3.52044 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48029 -1.03084
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04291
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52138 3.52120 1.04259
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52138 3.52120 1.04259
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04291
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48029 -1.03084
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52044 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49812 3.46674 0.96486
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47410 0.53692 -0.98898
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52616 2.46780 -0.00604
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17324 2.84178 0.01503
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13746 2.86561 0.00307
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07434 2.92591 0.00025
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08218 2.91846 0.00064
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07777 2.91929 -0.00293
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10528 2.90298 0.00826
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97367 3.01301 -0.01332
+------------------------------------------------------------------------------+
| 30 E = -67.2596 dE = 1.334482e-05 dH = 1.106421e-03
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97730 3.02703 0.00433
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10607 2.90238 0.00845
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07787 2.91929 -0.00284
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08237 2.91824 0.00061
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07434 2.92592 0.00026
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13748 2.86558 0.00306
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17323 2.84180 0.01503
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
5.52614 2.46777 -0.00609

0.47410 0.53692 -0.98897
|
|
| 9 O [ 2.150 , 2.150 , 12.947 ]

| 10 O [ 0.717 , 0.717 , 15.143 ]
3.49811 3.46674 0.96485
3.52209 3.52044 1.04253
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48029 -1.03084
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04292
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52120 1.04259
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52120 1.04259
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04292
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48029 -1.03084
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52044 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49812 3.46674 0.96486
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47411 0.53692 -0.98898
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52614 2.46781 -0.00605
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17324 2.84181 0.01505
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13747 2.86562 0.00309
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07432 2.92593 0.00025
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08247 2.91818 0.00065
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07767 2.91941 -0.00292
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10524 2.90301 0.00825
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97354 3.01312 -0.01334
+------------------------------------------------------------------------------+
| 31 E = -67.2597 dE = 3.762719e-05 dH = 1.261593e-03
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97714 3.02720 0.00434
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10604 2.90241 0.00846
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07777 2.91937 -0.00286
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08258 2.91799 0.00057
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07430 2.92595 0.00024
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13745 2.86557 0.00301
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17319 2.84177 0.01496
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52613 2.46776 -0.00611
0.47411 0.53692 -0.98897

3.49811 3.46674 0.96485
3.52209 3.52044 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48029 -1.03084
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04292
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52121 1.04259
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52121 1.04259
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04292
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48029 -1.03084
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52044 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49812 3.46673 0.96485
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47411 0.53692 -0.98897
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52613 2.46778 -0.00610
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17317 2.84178 0.01496
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13742 2.86560 0.00302
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07428 2.92596 0.00024
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08268 2.91791 0.00060
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07756 2.91949 -0.00295
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10520 2.90304 0.00824
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97344 3.01323 -0.01333
+------------------------------------------------------------------------------+
| 32 E = -67.2595 dE = 1.239547e-04 dH = 5.214846e-04
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97714 3.02720 0.00434
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10604 2.90241 0.00846
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07777 2.91936 -0.00288
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08256 2.91800 0.00056
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07430 2.92595 0.00025
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13744 2.86557 0.00301
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17319 2.84177 0.01496
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52613 2.46777 -0.00610
0.47411 0.53692 -0.98897

3.49811 3.46674 0.96485
3.52209 3.52044 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48029 -1.03084
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04292
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52121 1.04259
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52121 1.04259
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04292
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48029 -1.03084
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52044 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49812 3.46673 0.96485
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47411 0.53692 -0.98898
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52613 2.46777 -0.00610
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17317 2.84177 0.01494
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13741 2.86560 0.00302
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07428 2.92596 0.00024
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08267 2.91792 0.00059
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07757 2.91949 -0.00294
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10521 2.90305 0.00825
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97345 3.01323 -0.01332
+------------------------------------------------------------------------------+
| 33 E = -67.2596 dE = 3.407936e-05 dH = 6.280955e-04
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97700 3.02734 0.00434
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10602 2.90243 0.00845
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07771 2.91944 -0.00286
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08276 2.91780 0.00056
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07428 2.92596 0.00024
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13744 2.86558 0.00302
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17319 2.84178 0.01497
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52613 2.46776 -0.00611
0.47411 0.53692 -0.98897

3.49812 3.46674 0.96485
3.52209 3.52044 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48029 -1.03084
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04292
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52120 1.04259
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52120 1.04259
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04292
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48029 -1.03084
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52044 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49812 3.46673 0.96485
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47411 0.53691 -0.98898
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52612 2.46776 -0.00611
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17316 2.84180 0.01495
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13741 2.86561 0.00302
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07426 2.92598 0.00024
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08287 2.91772 0.00059
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07750 2.91957 -0.00293
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10517 2.90307 0.00824
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97336 3.01331 -0.01333
+------------------------------------------------------------------------------+
| 34 E = -67.2597 dE = 8.353299e-05 dH = 5.955701e-04
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97678 3.02756 0.00434
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10599 2.90246 0.00845
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07760 2.91953 -0.00287
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08306 2.91753 0.00059
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07425 2.92599 0.00025
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13743 2.86560 0.00303
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17319 2.84179 0.01497
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52614 2.46777 -0.00609
0.47411 0.53692 -0.98897

3.49812 3.46674 0.96485
3.52209 3.52044 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48029 -1.03084
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04292
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52120 1.04259
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52120 1.04259
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04292
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48029 -1.03084
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52044 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49812 3.46673 0.96485
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47411 0.53691 -0.98898
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52613 2.46776 -0.00611
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17315 2.84182 0.01497
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13740 2.86563 0.00303
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07424 2.92600 0.00024
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08317 2.91744 0.00062
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07739 2.91967 -0.00294
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10513 2.90311 0.00824
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97323 3.01345 -0.01331
+------------------------------------------------------------------------------+
| 35 E = -67.2597 dE = 8.557082e-05 dH = 2.965354e-04
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97669 3.02766 0.00435
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10598 2.90247 0.00845
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07757 2.91957 -0.00286
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08315 2.91744 0.00059
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07424 2.92600 0.00024
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13743 2.86562 0.00305
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17319 2.84179 0.01498
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52614 2.46777 -0.00608
0.47411 0.53692 -0.98897

3.49811 3.46674 0.96485
3.52209 3.52045 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48029 -1.03084
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04292
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52120 1.04259
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52120 1.04259
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04292
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48029 -1.03084
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52044 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49812 3.46674 0.96485
| 19 Mg [ 2.150 , 2.150 , 23.924 ]

| 20 Fe [ 0.717 , 0.717 , 26.124 ]
0.47411 0.53692 -0.98897

5.52615 2.46777 -0.00609
|
|
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17315 2.84183 0.01498
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13739 2.86565 0.00305
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07422 2.92602 0.00024
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08327 2.91735 0.00062
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07735 2.91971 -0.00293
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10511 2.90313 0.00824
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97318 3.01351 -0.01331
+------------------------------------------------------------------------------+
| 36 E = -67.2597 dE = 5.311771e-05 dH = 1.100718e-04
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
DM[U]
DM[D]
DD
+------------------------------------------------------------------------------+
| 0 Fe [ 0.717 , 0.717 , 0.716 ]
4.97658 3.02777 0.00435
| 1 Fe [ 2.150 , 2.150 , 2.149 ]
5.10596 2.90249 0.00845
| 2 Fe [ 0.717 , 0.717 , 3.583 ]
5.07752 2.91962 -0.00286
| 3 Fe [ 2.150 , 2.150 , 5.016 ]
5.08330 2.91730 0.00059
| 4 Fe [ 0.717 , 0.717 , 6.448 ]
5.07422 2.92602 0.00024
| 5 Fe [ 2.150 , 2.150 , 7.881 ]
5.13742 2.86562 0.00304
| 6 Fe [ 0.717 , 0.717 , 9.314 ]
5.17318 2.84180 0.01498
| 7 Fe [ 2.150 , 2.150 , 10.748 ]

| 8 Mg [ 0.717 , 0.717 , 12.947 ]
| 9 O [ 2.150 , 2.150 , 12.947 ]
| 10 O [ 0.717 , 0.717 , 15.143 ]
5.52615 2.46776 -0.00609
0.47411 0.53692 -0.98897

3.49811 3.46674 0.96485
3.52209 3.52045 1.04253
|
|
|
| 11 Mg [ 2.150 , 2.150 , 15.143 ]
0.48887 0.48029 -1.03085
| 12 Mg [ 0.717 , 0.717 , 17.338 ]
0.47884 0.47825 -1.04292
| 13 O [ 2.150 , 2.150 , 17.338 ]
3.52139 3.52120 1.04259
| 14 O [ 0.717 , 0.717 , 19.534 ]
3.52139 3.52120 1.04259
| 15 Mg [ 2.150 , 2.150 , 19.534 ]
0.47884 0.47825 -1.04292
| 16 Mg [ 0.717 , 0.717 , 21.729 ]
0.48887 0.48029 -1.03084
| 17 O [ 2.150 , 2.150 , 21.729 ]
3.52209 3.52044 1.04253
| 18 O [ 0.717 , 0.717 , 23.924 ]
3.49812 3.46673 0.96485
| 19 Mg [ 2.150 , 2.150 , 23.924 ]
0.47411 0.53692 -0.98897
| 20 Fe [ 0.717 , 0.717 , 26.124 ]
5.52615 2.46776 -0.00609
| 21 Fe [ 2.150 , 2.150 , 27.557 ]
5.17314 2.84184 0.01498
| 22 Fe [ 0.717 , 0.717 , 28.990 ]
5.13738 2.86567 0.00305
| 23 Fe [ 2.150 , 2.150 , 30.423 ]
5.07421 2.92603 0.00024
| 24 Fe [ 0.717 , 0.717 , 31.856 ]
5.08341 2.91721 0.00062
| 25 Fe [ 2.150 , 2.150 , 33.289 ]
5.07730 2.91976 -0.00294
| 26 Fe [ 0.717 , 0.717 , 34.722 ]
5.10510 2.90315 0.00825
| 27 Fe [ 2.150 , 2.150 , 36.155 ]
4.97311 3.01358 -0.01330
+------------------------------------------------------------------------------+
| 37 E = -67.2596 dE = 4.694411e-05 dH = 2.494778e-05
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|
| Device DFT Calculation [Finished Tue Sep 23 09:21:18 2014]

|
+------------------------------------------------------------------------------+
+----------------------------------------------------------+
| Central region Bravais lattice
+----------------------------------------------------------+
Type:
UnitCell
Lattice constants:
Primitive vectors:
u_1 =
2.866000
0.000000
0.000000 Ang
u_2 =
0.000000
2.866000
0.000000 Ang
u_3 =
0.000000
0.000000
36.871750 Ang
+----------------------------------------------------------+
| Central region: Cartesian (Angstrom) / fractional
+----------------------------------------------------------+
28
Central region
Fe 7.165000e-01 7.165000e-01 7.165000e-01
0.01943
0.25000 0.25000
Fe 2.149500e+00 2.149500e+00 2.149500e+00

0.05830
Fe 7.165000e-01 7.165000e-01 3.582500e+00
0.09716
Fe 2.149500e+00 2.149500e+00 5.015500e+00
0.13603
Fe 7.165000e-01 7.165000e-01 6.448500e+00
0.17489
Fe 2.149500e+00 2.149500e+00 7.881500e+00
0.21375
0.75000 0.75000
0.25000 0.25000
0.75000 0.75000
0.25000 0.25000
0.75000 0.75000
Fe 7.165000e-01 7.165000e-01 9.314500e+00

0.25262
0.25000 0.25000
Fe 2.149500e+00 2.149500e+00 1.074750e+01

0.29148
0.75000 0.75000
Mg 7.165000e-01 7.165000e-01 1.294750e+01

0.35115
0.25000 0.25000
O
2.149500e+00 2.149500e+00 1.294750e+01
0.35115
O
7.165000e-01 7.165000e-01 1.514285e+01
0.41069
0.75000 0.75000
0.25000 0.25000
Mg 2.149500e+00 2.149500e+00 1.514285e+01

0.41069
Mg 7.165000e-01 7.165000e-01 1.733820e+01
0.47023
0.25000 0.25000
O
2.149500e+00 2.149500e+00 1.733820e+01
0.47023
O
7.165000e-01 7.165000e-01 1.953355e+01
0.52977
0.75000 0.75000
0.25000 0.25000
Mg 2.149500e+00 2.149500e+00 1.953355e+01

0.52977
Mg 7.165000e-01 7.165000e-01 2.172890e+01
0.58931
0.75000 0.75000
0.25000 0.25000
Mg 2.149500e+00 2.149500e+00 2.392425e+01

0.64885
Fe 7.165000e-01 7.165000e-01 2.612425e+01
0.70852
Fe 2.149500e+00 2.149500e+00 2.755725e+01
0.74738
Fe
7.165000e-01 7.165000e-01 2.899025e+01
0.75000 0.75000
0.25000 0.25000
O
2.149500e+00 2.149500e+00 2.172890e+01
0.58931
O
7.165000e-01 7.165000e-01 2.392425e+01
0.64885
0.75000 0.75000
0.75000 0.75000
0.25000 0.25000
0.75000 0.75000
0.25000 0.25000
0.78625
Fe 2.149500e+00 2.149500e+00 3.042325e+01
0.82511
Fe 7.165000e-01 7.165000e-01 3.185625e+01
0.86397
Fe 2.149500e+00 2.149500e+00 3.328925e+01
0.90284
Fe 7.165000e-01 7.165000e-01 3.472225e+01
0.94170
Fe 2.149500e+00 2.149500e+00 3.615525e+01
0.98057
0.75000 0.75000
0.25000 0.25000
0.75000 0.75000
0.25000 0.25000
0.75000 0.75000
+----------------------------------------------------------+
| Left electrode Bravais lattice
+----------------------------------------------------------+
Type:
UnitCell
Lattice constants:
Primitive vectors:
u_1 =
2.866000
0.000000
0.000000 Ang
u_2 =
0.000000
2.866000
0.000000 Ang
u_3 =
0.000000
0.000000
5.598000 Ang
+----------------------------------------------------------+
| Left electrode: Cartesian (Angstrom) / fractional
+----------------------------------------------------------+
4
Left electrode
Fe 7.165000e-01 7.165000e-01 7.165000e-01
0.12799
0.25000 0.25000
Fe 2.149500e+00 2.149500e+00 2.149500e+00

0.38398
Fe 7.165000e-01 7.165000e-01 3.582500e+00
0.63996
0.75000 0.75000
0.25000 0.25000
Fe 2.149500e+00 2.149500e+00 5.015500e+00

0.89595
0.75000 0.75000
+----------------------------------------------------------+
| Right electrode Bravais lattice
+----------------------------------------------------------+
Type:
UnitCell
Lattice constants:
Primitive vectors:
u_1 =
2.866000
0.000000
0.000000 Ang
u_2 =
0.000000
2.866000
0.000000 Ang
u_3 =
0.000000
0.000000
5.598000 Ang
+----------------------------------------------------------+
| Right electrode: Cartesian (Angstrom) / fractional
+----------------------------------------------------------+
4
Right electrode
Fe
7.165000e-01 7.165000e-01 5.824998e-01
0.25000 0.25000
0.10405
Fe 2.149500e+00 2.149500e+00 2.015500e+00
0.36004
Fe 7.165000e-01 7.165000e-01 3.448500e+00
0.61602
0.75000 0.75000
0.25000 0.25000
Fe 2.149500e+00 2.149500e+00 4.881500e+00

0.87201
0.75000 0.75000
+------------------------------------------------------------------------------+
|
| Transmission Spectrum Analysis

|
|
|
+------------------------------------------------------------------------------+
|--------------------------------------------------|
Calculating Transmission :
==============================================
====
+----------------------------------------------------------+
| Transmission Spectrum Report
| -------------------------------------------------------- |
| Left electrode Fermi level = -6.154274e+00 eV
| Right electrode Fermi level = -6.154274e+00 eV

| Energy zero
= -6.154274e+00 eV
+----------------------------------------------------------+
energy
T(up)
T(down)
eV
-5.000000e+00 2.767346e-01 2.758699e-01
|
|
-4.900000e+00 1.767594e-01 2.250657e-01

-4.800000e+00 1.722945e-01 1.760669e-01
-4.700000e+00 1.226345e-01 2.131680e-01
-4.600000e+00 7.010599e-02 1.946903e-01
-4.500000e+00 1.087016e-01 1.120483e-01
-4.400000e+00 8.213306e-02 7.687716e-02
-4.300000e+00 5.740043e-02 1.180312e-01
-4.200000e+00 2.133078e-02 4.768519e-02
-4.100000e+00 6.620199e-03 3.016900e-02
-4.000000e+00 9.055470e-05 1.075294e-02
-3.900000e+00 1.326397e-04 1.519593e-03
-3.800000e+00 1.074229e-04 7.474542e-04
-3.700000e+00 2.093382e-04 4.356932e-04
-3.600000e+00 1.023101e-05 2.698926e-04
-3.500000e+00 1.302293e-04 1.731777e-04
-3.400000e+00 1.015515e-05 1.138860e-04
-3.300000e+00 4.819206e-06 7.634550e-05
-3.200000e+00 5.341001e-06 5.209844e-05
-3.100000e+00 1.808520e-05 3.649722e-05
-3.000000e+00 4.013762e-05 2.660187e-05
-2.900000e+00 3.977047e-05 2.249119e-05
-2.800000e+00 3.199287e-05 2.484543e-04
-2.700000e+00 2.703068e-05 1.781689e-06
-2.600000e+00 2.768912e-05 7.668979e-06
-2.500000e+00 2.015534e-05 3.426700e-06
-2.400000e+00 6.878471e-06 4.954463e-08
-2.300000e+00 1.933606e-05 7.239421e-07

-2.200000e+00 1.542469e-06 1.220315e-06
-2.100000e+00 4.607263e-07 1.134176e-07
-2.000000e+00 5.238695e-07 4.795422e-08
-1.900000e+00 3.051601e-07 2.290287e-07
-1.800000e+00 9.687994e-07 5.788903e-06
-1.700000e+00 4.651184e-07 2.997009e-06
-1.600000e+00 1.822125e-07 2.222531e-06
-1.500000e+00 3.397154e-07 1.953406e-06
-1.400000e+00 9.192558e-07 9.149541e-06
-1.300000e+00 2.191548e-05 9.167496e-06
-1.200000e+00 8.049084e-03 4.707148e-06
-1.100000e+00 7.420544e-05 2.484803e-06
-1.000000e+00 9.647831e-05 2.813342e-06
-9.000000e-01 1.034490e-04 1.542864e-06
-8.000000e-01 1.987991e-04 2.253094e-06
-7.000000e-01 1.794261e-04 5.308849e-06
-6.000000e-01 2.083037e-04 8.612668e-06
-5.000000e-01 2.558608e-04 2.542839e-06
-4.000000e-01 2.874848e-04 4.583876e-07
-3.000000e-01 2.675393e-04 6.576415e-07
-2.000000e-01 2.226997e-04 5.093069e-07
-1.000000e-01 1.856255e-04 2.552526e-06
0.000000e+00 1.754911e-04 4.958860e-07
1.000000e-01 1.151310e-04 2.425137e-06
2.000000e-01 7.450078e-05 1.744216e-07
3.000000e-01 4.983619e-06 4.516943e-07

4.000000e-01 3.364630e-05 1.546210e-06
5.000000e-01 2.700165e-04 4.053807e-06
6.000000e-01 4.018181e-04 1.156473e-05
7.000000e-01 5.341158e-04 5.041578e-05
8.000000e-01 7.140075e-04 1.021913e-04
9.000000e-01 9.693805e-04 3.263804e-04
1.000000e+00 1.333450e-03 5.887532e-03
1.100000e+00 1.847192e-03 5.579534e-03
1.200000e+00 2.560035e-03 1.467141e-02
1.300000e+00 3.533814e-03 2.416087e-02
1.400000e+00 4.849960e-03 2.870692e-02
1.500000e+00 6.628106e-03 2.641305e-02
1.600000e+00 9.057926e-03 2.598982e-02
1.700000e+00 1.244149e-02 2.582055e-02
1.800000e+00 1.721926e-02 1.561927e-02
1.900000e+00 2.386320e-02 1.524062e-03
2.000000e+00 3.240107e-02 6.675879e-03
2.100000e+00 4.173162e-02 3.113087e-03
2.200000e+00 5.003689e-02 6.750352e-03
2.300000e+00 5.632385e-02 1.825703e-02
2.400000e+00 6.046189e-02 3.076368e-02
2.500000e+00 6.348313e-02 4.224884e-02
2.600000e+00 6.554035e-02 6.235979e-02
2.700000e+00 6.610556e-02 1.483553e-02
2.800000e+00 6.862959e-02 5.489291e-03
2.900000e+00 6.996672e-02 1.742812e-02

3.000000e+00 6.974026e-02 3.983789e-02
3.100000e+00 7.567620e-02 5.320055e-02
3.200000e+00 8.070588e-02 6.507348e-02
3.300000e+00 8.302948e-02 6.829586e-02
3.400000e+00 1.016152e-01 7.653286e-02
3.500000e+00 1.122314e-01 9.100277e-02
3.600000e+00 1.240016e-01 9.442711e-02
3.700000e+00 1.429230e-01 1.198758e-01
3.800000e+00 1.493149e-01 1.454706e-01
3.900000e+00 1.627257e-01 1.566293e-01
4.000000e+00 1.874095e-01 1.739236e-01
4.100000e+00 1.785568e-01 1.829156e-01
4.200000e+00 1.695141e-01 1.955976e-01
4.300000e+00 1.530981e-01 2.017740e-01
4.400000e+00 1.411617e-01 1.825592e-01
4.500000e+00 1.524703e-01 1.665212e-01
4.600000e+00 1.436712e-01 1.605945e-01
4.700000e+00 1.527104e-01 1.605644e-01
4.800000e+00 1.720647e-01 1.668904e-01
4.900000e+00 1.674665e-01 1.725246e-01
5.000000e+00 1.815188e-01 1.762919e-01
+----------------------------------------------------------+
+------------------------------------------------------------------------------+
|
| Mulliken Population Report
|
|
| ---------------------------------------------------------------------------- |
|
| Element Total Shell | Orbitals

|
|
|
xy
zy zz-rr
zx xx-yy
| 0 Fe 4.977 4.224 | 0.778 0.800 0.914 0.800 0.932

|
|
3.028 2.148 | 0.537 0.532 0.282 0.532 0.264

|
0.478 | 0.478
0.514 | 0.514
0.275 | 0.091 0.094 0.091
0.366 | 0.120 0.126 0.120
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 1 Fe 5.106 4.336 | 0.824 0.826 0.926 0.826 0.935

|
|
2.902 2.013 | 0.501 0.491 0.271 0.491 0.258

|
0.476 | 0.476
0.504 | 0.504
0.294 | 0.098 0.097 0.098
0.386 | 0.129 0.128 0.129
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 2 Fe 5.078 4.321 | 0.824 0.820 0.926 0.820 0.931

|
|
2.920 2.033 | 0.504 0.504 0.262 0.504 0.259

|
0.467 | 0.467
0.501 | 0.501
0.289 | 0.097 0.096 0.097
0.386 | 0.129 0.128 0.129
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 3 Fe 5.083 4.322 | 0.820 0.820 0.930 0.820 0.932

|
|
2.917 2.030 | 0.498 0.503 0.261 0.503 0.263

|
0.469 | 0.469
0.500 | 0.500
0.292 | 0.097 0.097 0.097
0.387 | 0.129 0.129 0.129
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 4 Fe 5.074 4.318 | 0.817 0.824 0.924 0.824 0.929

|
|
2.926 2.037 | 0.508 0.503 0.264 0.503 0.259

|
0.466 | 0.466
0.502 | 0.502
|
|
0.290 | 0.097 0.096 0.097
0.387 | 0.128 0.131 0.128
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 5 Fe 5.137 4.373 | 0.833 0.838 0.935 0.838 0.930

|
|
2.866 1.980 | 0.479 0.489 0.256 0.489 0.267

|
0.470 | 0.470
0.501 | 0.501
0.294 | 0.098 0.097 0.098
0.385 | 0.127 0.131 0.127
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 6 Fe 5.173 4.417 | 0.864 0.851 0.929 0.851 0.921

|
|
2.842 1.952 | 0.490 0.496 0.231 0.496 0.239

|
0.461 | 0.461
0.506 | 0.506
0.295 | 0.098 0.100 0.098
0.384 | 0.127 0.130 0.127
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 7 Fe 5.526 4.677 | 0.916 0.941 0.948 0.941 0.932

|
2.468 1.626 | 0.377 0.349 0.240 0.349 0.310
|
|
0.484 | 0.484
0.478 | 0.478
0.365 | 0.135 0.096 0.135
0.364 | 0.131 0.103 0.131
| --------------------------------------------------- |
| 8 Mg 0.474 -0.037 | -0.037

|
|
0.537 -0.046 | -0.046

|
0.200 | 0.200
0.227 | 0.227
0.311 | 0.091 0.128 0.091
0.356 | 0.092 0.171 0.092
| --------------------------------------------------- |
| 9 O 3.498 0.077 | 0.077

|
|
3.467 0.081 | 0.081

|
|
x
0.497 | 0.166 0.165 0.166
0.505 | 0.166 0.172 0.166
0.815 | 0.815
0.809 | 0.809
2.104 | 0.714 0.677 0.714
2.069 | 0.701 0.666 0.701
xy
zy zz-rr
zx xx-yy
0.005 | 0.000 0.001 0.001 0.001 0.001
0.003 | 0.000 0.001 0.000 0.001 0.001
| --------------------------------------------------- |
| 10 O 3.522 0.082 | 0.082

|
|
3.520 0.083 | 0.083

|
|
x
0.526 | 0.174 0.178 0.174
0.527 | 0.174 0.178 0.174
0.806 | 0.806
0.805 | 0.805
2.105 | 0.706 0.693 0.706
2.103 | 0.706 0.692 0.706
xy
zy zz-rr
zx xx-yy
0.003 | 0.000 0.001 0.000 0.001 0.001
0.003 | 0.000 0.001 0.000 0.001 0.001
| --------------------------------------------------- |
| 11 Mg 0.489 -0.020 | -0.020

|
0.480 -0.021 | -0.021
|
|
0.204 | 0.204
0.200 | 0.200
0.305 | 0.098 0.109 0.098
0.301 | 0.098 0.106 0.098
| --------------------------------------------------- |
| 12 Mg 0.479 -0.022 | -0.022

|
|
0.478 -0.022 | -0.022

|
0.199 | 0.199
0.199 | 0.199
0.301 | 0.097 0.106 0.097
0.301 | 0.097 0.106 0.097
| --------------------------------------------------- |
| 13 O 3.521 0.083 | 0.083

|
|
3.521 0.083 | 0.083

|
|
x
0.527 | 0.174 0.178 0.174
0.527 | 0.174 0.178 0.174
0.805 | 0.805
0.805 | 0.805
2.104 | 0.706 0.692 0.706
2.104 | 0.706 0.692 0.706
xy
zy zz-rr
zx xx-yy
0.003 | 0.000 0.001 0.000 0.001 0.001
0.003 | 0.000 0.001 0.000 0.001 0.001
| --------------------------------------------------- |
| 14 O 3.521 0.083 | 0.083

|
|
3.521 0.083 | 0.083

|
|
x
0.527 | 0.174 0.178 0.174
0.527 | 0.174 0.178 0.174
0.805 | 0.805
0.805 | 0.805
2.104 | 0.706 0.692 0.706
2.104 | 0.706 0.692 0.706
xy
zy zz-rr
zx xx-yy
0.003 | 0.000 0.001 0.000 0.001 0.001
0.003 | 0.000 0.001 0.000 0.001 0.001
| --------------------------------------------------- |
| 15 Mg 0.479 -0.022 | -0.022

|
0.478 -0.022 | -0.022
|
|
0.199 | 0.199
0.199 | 0.199
0.301 | 0.097 0.106 0.097
0.301 | 0.097 0.106 0.097
| --------------------------------------------------- |
| 16 Mg 0.489 -0.020 | -0.020

|
|
0.480 -0.021 | -0.021

|
0.204 | 0.204
0.200 | 0.200
0.305 | 0.098 0.109 0.098
0.301 | 0.098 0.106 0.098
| --------------------------------------------------- |
| 17 O 3.522 0.082 | 0.082

|
|
3.520 0.083 | 0.083

|
|
x
0.526 | 0.174 0.178 0.174
0.527 | 0.174 0.178 0.174
0.806 | 0.806
0.805 | 0.805
2.105 | 0.706 0.693 0.706
2.103 | 0.706 0.692 0.706
xy
zy zz-rr
zx xx-yy
0.003 | 0.000 0.001 0.000 0.001 0.001
0.003 | 0.000 0.001 0.000 0.001 0.001
| --------------------------------------------------- |
| 18 O 3.498 0.077 | 0.077

|
|
3.467 0.081 | 0.081

|
|
x
0.497 | 0.166 0.165 0.166
0.505 | 0.166 0.172 0.166
0.815 | 0.815
0.809 | 0.809
2.104 | 0.714 0.677 0.714
2.069 | 0.701 0.666 0.701
xy
zy zz-rr
zx xx-yy
0.005 | 0.000 0.001 0.001 0.001 0.001
0.003 | 0.000 0.001 0.000 0.001 0.001
| --------------------------------------------------- |
| 19 Mg 0.474 -0.037 | -0.037

|
0.537 -0.046 | -0.046
|
|
0.200 | 0.200
0.227 | 0.227
0.311 | 0.091 0.128 0.091
0.356 | 0.092 0.171 0.092
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 20 Fe 5.526 4.677 | 0.916 0.941 0.948 0.941 0.932

|
|
2.468 1.626 | 0.377 0.349 0.240 0.349 0.310

|
0.484 | 0.484
0.478 | 0.478
0.365 | 0.135 0.096 0.135
0.364 | 0.131 0.103 0.131
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 21 Fe 5.173 4.417 | 0.864 0.851 0.929 0.851 0.921

|
|
2.842 1.952 | 0.490 0.496 0.231 0.496 0.239

|
0.461 | 0.461
0.506 | 0.506
0.295 | 0.098 0.100 0.098
0.384 | 0.127 0.130 0.127
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 22 Fe 5.137 4.373 | 0.833 0.838 0.935 0.838 0.930

|
|
2.866 1.980 | 0.479 0.489 0.256 0.489 0.267

|
0.470 | 0.470
0.501 | 0.501
0.294 | 0.098 0.097 0.098
0.385 | 0.127 0.131 0.127
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 23 Fe 5.074 4.318 | 0.817 0.824 0.924 0.824 0.929

|
|
2.926 2.037 | 0.508 0.503 0.264 0.503 0.259

|
0.466 | 0.466
0.502 | 0.502
0.290 | 0.097 0.096 0.097
0.387 | 0.128 0.131 0.128
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 24 Fe 5.083 4.322 | 0.820 0.820 0.930 0.820 0.932

|
|
|
2.917 2.029 | 0.498 0.503 0.261 0.503 0.263

|
0.469 | 0.469
|
|
|
|
|
|
0.500 | 0.500
|
|
x
0.292 | 0.097 0.097 0.097
0.387 | 0.129 0.129 0.129
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 25 Fe 5.077 4.321 | 0.824 0.820 0.926 0.820 0.931

|
|
2.920 2.033 | 0.504 0.504 0.262 0.504 0.259

|
0.467 | 0.467
0.501 | 0.501
0.289 | 0.097 0.096 0.097
0.386 | 0.129 0.128 0.129
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 26 Fe 5.105 4.336 | 0.824 0.826 0.926 0.826 0.935

|
|
2.903 2.014 | 0.501 0.492 0.272 0.492 0.258

|
0.476 | 0.476
0.503 | 0.503
0.294 | 0.098 0.098 0.098
0.386 | 0.129 0.128 0.129
| --------------------------------------------------- |
xy
zy zz-rr
zx xx-yy
| 27 Fe 4.973 4.227 | 0.780 0.800 0.914 0.800 0.933

|
|
3.014 2.144 | 0.537 0.531 0.281 0.531 0.265

|
0.472 | 0.472
0.506 | 0.506
0.275 | 0.091 0.093 0.091
0.364 | 0.119 0.125 0.119
+------------------------------------------------------------------------------+
| Left electrode chemical potential = -6.154274 eV
| Right electrode chemical potential = -6.154274 eV
|
|
+------------------------------------------------------------------------------+
|--------------------------------------------------|
==============================================
====
|--------------------------------------------------|
==============================================
====
|--------------------------------------------------|
==============================================
====
|--------------------------------------------------|

==============================================
====
|--------------------------------------------------|
==============================================
====
|--------------------------------------------------|
==============================================
====
|--------------------------------------------------|
==============================================
====
+------------------------------------------------------------------------------+
| Forces Report
+------------------------------------------------------------------------------+
| 0 [ 0. 0. 0.] eV/Ang
| 1 [ 0. 0. 0.] eV/Ang
| 2 [ 0. 0. 0.] eV/Ang
| 3 [ 0. 0. 0.] eV/Ang
| 4 [ 1.08616872e-12 9.78274881e-13 -1.19873389e-01] eV/Ang
| 5 [ 2.83203830e-12 2.24916176e-12 -1.86610642e-01] eV/Ang
| 6 [ 6.97301059e-13 1.21365255e-12 1.45953315e-01] eV/Ang
| 7 [ 1.91473921e-12 2.09664802e-12 -1.31615149e-01] eV/Ang
| 8 [ 9.79444953e-13 9.34784590e-13 -7.12614275e-01] eV/Ang
| 9 [ -2.95955908e-13 -2.69013071e-13 8.73544960e-01] eV/Ang
| 10 [ -7.24775963e-13 -4.42978307e-13 -2.67006643e-02] eV/Ang

|
| 11 [ 1.44998133e-12 1.53894016e-12 2.32964940e-02] eV/Ang
|
| 12 [ 8.23100385e-13 1.05220999e-12 -2.92016484e-03] eV/Ang
|
| 13 [ -4.59394343e-13 -3.55796895e-13 -6.66404133e-03] eV/Ang
|
| 14 [ -5.02369934e-13 -4.78433071e-13 6.61625236e-03] eV/Ang
|
| 15 [ 1.64550923e-12 1.59018598e-12 2.96523186e-03] eV/Ang
|
| 16 [ 5.57924143e-13 1.00106686e-12 -2.32730802e-02] eV/Ang
|
| 17 [ -2.76224533e-13 -3.05973693e-13 2.66626332e-02] eV/Ang
|
| 18 [ -4.57624423e-13 -5.48247987e-13 -8.73565660e-01] eV/Ang
|
| 19 [ 1.52982662e-12 1.63497191e-12 7.12560009e-01] eV/Ang
|
| 20 [ 1.05650586e-12 1.16249600e-12 1.31724366e-01] eV/Ang
|
| 21 [ 2.04787480e-12 2.19808241e-12 -1.45957315e-01] eV/Ang
|
| 22 [ 1.02663376e-12 1.16054998e-12 1.86590360e-01] eV/Ang
|
| 23 [ 2.35179961e-12 2.18847341e-12 1.19804738e-01] eV/Ang
|
| 24 [ 0. 0. 0.] eV/Ang
| 25 [ 0. 0. 0.] eV/Ang
| 26 [ 0. 0. 0.] eV/Ang
| 27 [ 0. 0. 0.] eV/Ang
+------------------------------------------------------------------------------+
Timing:
Total
Per Step
--------------------------------------------------------------------------------
Transmission Spectrum :
=============|
1743.29 s
1743.29 s
Density Matrix
1131.45 s
29.77 s
Diagonalization
658.53 s
9.15 s
Setting Density Matrix :

Real Space Integral
Valence Density
508.41 s
:
:
13.75% |====|
3.24 s
309.15 s
Exchange-Correlation
23.63% |========|
127.10 s
368.94 s
10.62% |===|
7.70% |==|
2.71 s
163.30 s
36.41% |
6.46% |=|
1.43 s
3.41% ||
Difference Density
16.38 s
0.22 s
0.34% |
Constant Terms
12.02 s
6.01 s
0.25% |
Mixing
11.51 s
Core Density
Hartree Potential
9.23 s
:
Basis Set Generation

Real Space Basis
6.83 s
:
Neutral Atom Potential :

File IO, nlsave
Hubbard Term
0.10 s
5.19 s
2.12 s
0.56 s
0.05 s
0.00 s
0.24% |
0.12 s
0.06 s
1.30 s
0.53 s
0.19 s
0.01 s
0.00 s
0.19% |
0.14% |
0.11% |
0.04% |
0.01% |
0.00% |
0.00% |
--------------------------------------------------------------------------------
Total
4788.43 s (1h19m48.43s)
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished
+------------------------------------------------------------------------------+

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+------------------------------------------------------------------------------+

| NanoLanguageScript execution started

| Atomistix ToolKit 13.8.0 [Demo][Build e8e7427]

| Device DFT Calculation [Started Tue Sep 23 08:35:21 2014]

Calculating Nonlocal Part :

| Left Electrode Calculation [Started Tue Sep 23 08:35:28 2014]

| Density Matrix Report

5.38357 2.68830 0.07187

| 1 Fe [ 2.150 , 2.150 , 2.149 ]

5.38430 2.54383 -0.07187

| 2 Fe [ 0.717 , 0.717 , 3.583 ]

5.38430 2.54383 -0.07187

| 3 Fe [ 2.150 , 2.150 , 5.016 ]

5.38357 2.68830 0.07187

5.34086 2.59697 -0.06217

| 1 Fe [ 2.150 , 2.150 , 2.149 ]

5.39813 2.66405 0.06218

| 2 Fe [ 0.717 , 0.717 , 3.583 ]

5.39813 2.66404 0.06217

| 3 Fe [ 2.150 , 2.150 , 5.016 ]

5.34086 2.59695 -0.06219

5.34469 2.64445 -0.01086

| 1 Fe [ 2.150 , 2.150 , 2.149 ]

5.38073 2.63014 0.01087

| 2 Fe [ 0.717 , 0.717 , 3.583 ]

5.38073 2.63014 0.01087

| 3 Fe [ 2.150 , 2.150 , 5.016 ]

5.34468 2.64444 -0.01088

| Density Matrix Report

5.19451 2.78518 -0.02031

| 1 Fe [ 2.150 , 2.150 , 2.149 ]

5.25696 2.76335 0.02032

| 2 Fe [ 0.717 , 0.717 , 3.583 ]

5.25696 2.76335 0.02032

| 3 Fe [ 2.150 , 2.150 , 5.016 ]

5.19451 2.78517 -0.02032

5.08927 2.91906 0.00833

| 1 Fe [ 2.150 , 2.150 , 2.149 ]

5.15227 2.83941 -0.00832

| 2 Fe [ 0.717 , 0.717 , 3.583 ]

5.15227 2.83941 -0.00832

| 3 Fe [ 2.150 , 2.150 , 5.016 ]

5.08927 2.91903 0.00830

5.03304 2.93366 -0.03330

| 1 Fe [ 2.150 , 2.150 , 2.149 ]

5.13969 2.89358 0.03327

| 2 Fe [ 0.717 , 0.717 , 3.583 ]

5.13970 2.89359 0.03328

| 3 Fe [ 2.150 , 2.150 , 5.016 ]

5.03306 2.93368 -0.03326

| Density Matrix Report

5.01683 2.96332 -0.01985

| 1 Fe [ 2.150 , 2.150 , 2.149 ]

5.12558 2.89431 0.01990

| 2 Fe [ 0.717 , 0.717 , 3.583 ]

5.12557 2.89429 0.01986

| 3 Fe [ 2.150 , 2.150 , 5.016 ]

5.01681 2.96328 -0.01991

5.00951 2.96621 -0.02428

| 1 Fe [ 2.150 , 2.150 , 2.149 ]

5.12814 2.89603 0.02417

| 2 Fe [ 0.717 , 0.717 , 3.583 ]

5.12818 2.89609 0.02426