mirror of https://github.com/abinit/abinit.git
122 lines
11 KiB
Plaintext
122 lines
11 KiB
Plaintext
============= Direct results (without any inter/extrapolation) ==================
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For present temperature (in Kelvin): T= 50.000
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The cold contribution (in eV/atom): U_0 = -1416.779
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The specific heat (in k_b/atom): C_v= 1.719
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The vibrational entropy (in k_b/atom): S_vib = 0.941
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The internal energy (in eV/atom): U_vib = 0.020
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The vibrational contribution (in eV/atom): F_vib = U_vib -T.S_vib = 0.016
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The harmonic free energy (in eV/atom) --> F_tot^HA = U_0 + F_vib = -1416.763
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Useful quantities for melting :
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The mean square displacement (in a.u.): sqrt(<u^2>) = 0.172
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The <Omega^(-2)> factor (in THz^(-2)) = 1.668
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The Wigner-Seitz radius (in a.u.) : d_at = 6.420
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The average mass / proton-electron mass ratio (in a.u.) = 238.029
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The Lindemann constant : sqrt(<u^2>)/d_at = 0.027
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The integral of vDOS = 0.999
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============= Harmonic Approximation (HA) ==================
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Note that the following results come from an EXTRAPOLATION:
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1/ F_vib^HA(T) is computed for each T using vDOS(T= 50)
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2/ F_tot^HA(T) = F_vib^HA(T) + U_0
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T F_vib^HA(T) F_tot^HA(T) C_v(T) S_vib(T) U_vib(T) MSD(T)
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100 0.008 -1416.770 2.575 2.468 0.030 0.233
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200 -0.022 -1416.801 2.882 4.381 0.054 0.326
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300 -0.065 -1416.844 2.944 5.564 0.079 0.398
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400 -0.117 -1416.895 2.966 6.414 0.104 0.460
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500 -0.175 -1416.954 2.977 7.077 0.130 0.514
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600 -0.238 -1417.017 2.983 7.621 0.156 0.563
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700 -0.306 -1417.085 2.986 8.081 0.181 0.608
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800 -0.378 -1417.156 2.988 8.480 0.207 0.650
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900 -0.452 -1417.231 2.990 8.832 0.233 0.689
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1000 -0.530 -1417.308 2.991 9.147 0.259 0.726
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1100 -0.610 -1417.388 2.992 9.432 0.284 0.762
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1200 -0.692 -1417.471 2.992 9.692 0.310 0.795
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1300 -0.777 -1417.555 2.993 9.932 0.336 0.828
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1400 -0.863 -1417.642 2.993 10.153 0.362 0.859
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1500 -0.952 -1417.730 2.993 10.360 0.387 0.889
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1600 -1.042 -1417.820 2.994 10.553 0.413 0.918
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1700 -1.134 -1417.912 2.994 10.735 0.439 0.947
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1800 -1.227 -1418.005 2.994 10.906 0.465 0.974
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1900 -1.321 -1418.100 2.994 11.068 0.491 1.001
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2000 -1.417 -1418.196 2.994 11.221 0.516 1.027
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2100 -1.515 -1418.293 2.994 11.367 0.542 1.052
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2200 -1.613 -1418.392 2.995 11.507 0.568 1.077
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2300 -1.713 -1418.492 2.995 11.640 0.594 1.101
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2400 -1.814 -1418.593 2.995 11.767 0.620 1.125
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2500 -1.916 -1418.695 2.995 11.889 0.645 1.148
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2600 -2.019 -1418.798 2.995 12.007 0.671 1.171
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2700 -2.123 -1418.901 2.995 12.120 0.697 1.193
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2800 -2.228 -1419.006 2.995 12.229 0.723 1.215
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2900 -2.334 -1419.112 2.995 12.334 0.749 1.236
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3000 -2.440 -1419.219 2.995 12.435 0.775 1.258
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3100 -2.548 -1419.327 2.995 12.534 0.800 1.278
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3200 -2.656 -1419.435 2.995 12.629 0.826 1.299
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3300 -2.766 -1419.544 2.995 12.721 0.852 1.319
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3400 -2.876 -1419.654 2.995 12.810 0.878 1.339
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3500 -2.986 -1419.765 2.995 12.897 0.904 1.358
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3600 -3.098 -1419.876 2.995 12.982 0.929 1.378
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3700 -3.210 -1419.989 2.995 13.064 0.955 1.397
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3800 -3.323 -1420.102 2.995 13.143 0.981 1.415
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3900 -3.437 -1420.215 2.995 13.221 1.007 1.434
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4000 -3.551 -1420.329 2.995 13.297 1.033 1.452
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4100 -3.666 -1420.444 2.995 13.371 1.058 1.470
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4200 -3.781 -1420.560 2.995 13.443 1.084 1.488
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4300 -3.897 -1420.676 2.995 13.514 1.110 1.506
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4400 -4.014 -1420.793 2.995 13.583 1.136 1.523
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4500 -4.131 -1420.910 2.995 13.650 1.162 1.540
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4600 -4.249 -1421.028 2.995 13.716 1.187 1.557
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4700 -4.368 -1421.147 2.995 13.780 1.213 1.574
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4800 -4.487 -1421.266 2.995 13.843 1.239 1.591
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4900 -4.606 -1421.385 2.995 13.905 1.265 1.607
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5000 -4.727 -1421.505 2.995 13.965 1.291 1.623
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5100 -4.847 -1421.626 2.995 14.025 1.317 1.640
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5200 -4.968 -1421.747 2.995 14.083 1.342 1.656
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5300 -5.090 -1421.868 2.995 14.140 1.368 1.671
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5400 -5.212 -1421.991 2.995 14.196 1.394 1.687
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5500 -5.334 -1422.113 2.995 14.251 1.420 1.703
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5600 -5.458 -1422.236 2.995 14.305 1.446 1.718
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5700 -5.581 -1422.360 2.995 14.358 1.471 1.733
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5800 -5.705 -1422.484 2.995 14.410 1.497 1.749
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5900 -5.829 -1422.608 2.995 14.461 1.523 1.764
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6000 -5.954 -1422.733 2.995 14.512 1.549 1.778
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6100 -6.079 -1422.858 2.995 14.561 1.575 1.793
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6200 -6.205 -1422.984 2.995 14.610 1.600 1.808
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6300 -6.331 -1423.110 2.995 14.658 1.626 1.822
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6400 -6.458 -1423.236 2.995 14.705 1.652 1.837
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6500 -6.585 -1423.363 2.995 14.751 1.678 1.851
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6600 -6.712 -1423.491 2.995 14.797 1.704 1.865
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6700 -6.840 -1423.618 2.995 14.842 1.730 1.879
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6800 -6.968 -1423.746 2.995 14.886 1.755 1.893
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6900 -7.096 -1423.875 2.995 14.930 1.781 1.907
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7000 -7.225 -1424.004 2.995 14.973 1.807 1.921
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7100 -7.354 -1424.133 2.995 15.016 1.833 1.935
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7200 -7.484 -1424.263 2.995 15.058 1.859 1.948
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7300 -7.614 -1424.393 2.995 15.099 1.884 1.962
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7400 -7.744 -1424.523 2.995 15.140 1.910 1.975
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7500 -7.875 -1424.653 2.995 15.180 1.936 1.988
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7600 -8.006 -1424.784 2.995 15.220 1.962 2.002
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7700 -8.137 -1424.916 2.995 15.259 1.988 2.015
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7800 -8.269 -1425.047 2.995 15.297 2.013 2.028
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7900 -8.401 -1425.179 2.995 15.336 2.039 2.041
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8000 -8.533 -1425.312 2.995 15.373 2.065 2.054
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8100 -8.666 -1425.444 2.995 15.411 2.091 2.066
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8200 -8.799 -1425.577 2.995 15.447 2.117 2.079
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8300 -8.932 -1425.711 2.995 15.484 2.143 2.092
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8400 -9.065 -1425.844 2.995 15.519 2.168 2.104
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8500 -9.199 -1425.978 2.995 15.555 2.194 2.117
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8600 -9.334 -1426.112 2.995 15.590 2.220 2.129
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8700 -9.468 -1426.247 2.995 15.625 2.246 2.142
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8800 -9.603 -1426.382 2.995 15.659 2.272 2.154
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8900 -9.738 -1426.517 2.995 15.693 2.297 2.166
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9000 -9.873 -1426.652 2.995 15.726 2.323 2.178
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9100 -10.009 -1426.788 2.995 15.759 2.349 2.190
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9200 -10.145 -1426.924 2.995 15.792 2.375 2.202
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9300 -10.281 -1427.060 2.995 15.824 2.401 2.214
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9400 -10.418 -1427.196 2.995 15.856 2.426 2.226
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9500 -10.554 -1427.333 2.995 15.888 2.452 2.238
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9600 -10.691 -1427.470 2.995 15.919 2.478 2.250
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9700 -10.829 -1427.607 2.995 15.950 2.504 2.261
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9800 -10.966 -1427.745 2.995 15.981 2.530 2.273
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9900 -11.104 -1427.883 2.995 16.012 2.556 2.284
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10000 -11.242 -1428.021 2.995 16.042 2.581 2.296
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