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= 300.000
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The cold contribution (in eV/atom): U_0 = -1416.775
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The specific heat (in k_b/atom): C_v= 2.958
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The vibrational entropy (in k_b/atom): S_vib = 5.842
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The internal energy (in eV/atom): U_vib = 0.079
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The vibrational contribution (in eV/atom): F_vib = U_vib -T.S_vib = -0.072
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The harmonic free energy (in eV/atom) --> F_tot^HA = U_0 + F_vib = -1416.848
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Useful quantities for melting :
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The mean square displacement (in a.u.): sqrt(<u^2>) = 0.244
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The <Omega^(-2)> factor (in THz^(-2)) = 0.621
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The Wigner-Seitz radius (in a.u.) : d_at = 6.445
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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 = 0.038
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The integral of vDOS = 1.000
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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= 300)
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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 0.006 -1416.769 2.648 2.709 0.029 0.146
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200 -0.027 -1416.802 2.906 4.652 0.053 0.200
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300 -0.072 -1416.848 2.958 5.842 0.079 0.244
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400 -0.127 -1416.902 2.976 6.696 0.104 0.281
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500 -0.187 -1416.962 2.985 7.361 0.130 0.314
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600 -0.253 -1417.028 2.989 7.906 0.156 0.343
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700 -0.323 -1417.098 2.992 8.367 0.181 0.371
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800 -0.397 -1417.172 2.994 8.767 0.207 0.396
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900 -0.474 -1417.249 2.995 9.119 0.233 0.420
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1000 -0.554 -1417.329 2.996 9.435 0.259 0.443
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1100 -0.637 -1417.412 2.997 9.721 0.285 0.465
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1200 -0.722 -1417.497 2.997 9.981 0.311 0.485
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1300 -0.809 -1417.584 2.998 10.221 0.336 0.505
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1400 -0.898 -1417.673 2.998 10.443 0.362 0.524
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1500 -0.989 -1417.764 2.998 10.650 0.388 0.542
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1600 -1.081 -1417.856 2.998 10.844 0.414 0.560
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1700 -1.176 -1417.951 2.999 11.026 0.440 0.577
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1800 -1.271 -1418.046 2.999 11.197 0.466 0.594
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1900 -1.368 -1418.144 2.999 11.359 0.491 0.610
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2000 -1.467 -1418.242 2.999 11.513 0.517 0.626
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2100 -1.567 -1418.342 2.999 11.659 0.543 0.642
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2200 -1.668 -1418.443 2.999 11.799 0.569 0.657
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2300 -1.770 -1418.545 2.999 11.932 0.595 0.672
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2400 -1.874 -1418.649 2.999 12.060 0.621 0.686
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2500 -1.978 -1418.753 2.999 12.182 0.646 0.700
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2600 -2.084 -1418.859 2.999 12.300 0.672 0.714
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2700 -2.190 -1418.965 2.999 12.413 0.698 0.728
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2800 -2.297 -1419.073 3.000 12.522 0.724 0.741
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2900 -2.406 -1419.181 3.000 12.627 0.750 0.754
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3000 -2.515 -1419.290 3.000 12.729 0.776 0.767
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3100 -2.625 -1419.400 3.000 12.827 0.802 0.780
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3200 -2.736 -1419.511 3.000 12.923 0.827 0.792
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3300 -2.848 -1419.623 3.000 13.015 0.853 0.804
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3400 -2.960 -1419.736 3.000 13.105 0.879 0.817
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3500 -3.074 -1419.849 3.000 13.192 0.905 0.828
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3600 -3.188 -1419.963 3.000 13.276 0.931 0.840
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3700 -3.303 -1420.078 3.000 13.358 0.957 0.852
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3800 -3.418 -1420.193 3.000 13.438 0.982 0.863
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3900 -3.534 -1420.309 3.000 13.516 1.008 0.875
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4000 -3.651 -1420.426 3.000 13.592 1.034 0.886
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4100 -3.768 -1420.544 3.000 13.666 1.060 0.897
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4200 -3.886 -1420.662 3.000 13.738 1.086 0.908
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4300 -4.005 -1420.780 3.000 13.809 1.112 0.918
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4400 -4.124 -1420.900 3.000 13.878 1.138 0.929
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4500 -4.244 -1421.020 3.000 13.945 1.163 0.939
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4600 -4.365 -1421.140 3.000 14.011 1.189 0.950
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4700 -4.486 -1421.261 3.000 14.076 1.215 0.960
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4800 -4.607 -1421.383 3.000 14.139 1.241 0.970
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4900 -4.729 -1421.505 3.000 14.201 1.267 0.980
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5000 -4.852 -1421.627 3.000 14.261 1.293 0.990
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5100 -4.975 -1421.750 3.000 14.321 1.319 1.000
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5200 -5.099 -1421.874 3.000 14.379 1.344 1.010
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5300 -5.223 -1421.998 3.000 14.436 1.370 1.019
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5400 -5.348 -1422.123 3.000 14.492 1.396 1.029
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5500 -5.473 -1422.248 3.000 14.547 1.422 1.039
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5600 -5.598 -1422.374 3.000 14.601 1.448 1.048
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5700 -5.725 -1422.500 3.000 14.655 1.474 1.057
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5800 -5.851 -1422.626 3.000 14.707 1.499 1.066
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5900 -5.978 -1422.753 3.000 14.758 1.525 1.076
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6000 -6.105 -1422.881 3.000 14.808 1.551 1.085
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6100 -6.233 -1423.008 3.000 14.858 1.577 1.094
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6200 -6.361 -1423.137 3.000 14.907 1.603 1.103
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6300 -6.490 -1423.265 3.000 14.955 1.629 1.111
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6400 -6.619 -1423.394 3.000 15.002 1.655 1.120
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6500 -6.749 -1423.524 3.000 15.049 1.680 1.129
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6600 -6.879 -1423.654 3.000 15.094 1.706 1.138
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6700 -7.009 -1423.784 3.000 15.139 1.732 1.146
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6800 -7.139 -1423.915 3.000 15.184 1.758 1.155
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6900 -7.270 -1424.046 3.000 15.228 1.784 1.163
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7000 -7.402 -1424.177 3.000 15.271 1.810 1.172
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7100 -7.534 -1424.309 3.000 15.313 1.836 1.180
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7200 -7.666 -1424.441 3.000 15.355 1.861 1.188
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7300 -7.798 -1424.574 3.000 15.397 1.887 1.196
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7400 -7.931 -1424.706 3.000 15.438 1.913 1.205
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7500 -8.064 -1424.840 3.000 15.478 1.939 1.213
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7600 -8.198 -1424.973 3.000 15.518 1.965 1.221
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7700 -8.332 -1425.107 3.000 15.557 1.991 1.229
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7800 -8.466 -1425.241 3.000 15.595 2.017 1.237
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7900 -8.601 -1425.376 3.000 15.634 2.042 1.245
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8000 -8.735 -1425.511 3.000 15.671 2.068 1.252
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8100 -8.871 -1425.646 3.000 15.709 2.094 1.260
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8200 -9.006 -1425.781 3.000 15.746 2.120 1.268
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8300 -9.142 -1425.917 3.000 15.782 2.146 1.276
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8400 -9.278 -1426.053 3.000 15.818 2.172 1.283
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8500 -9.415 -1426.190 3.000 15.853 2.197 1.291
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8600 -9.551 -1426.327 3.000 15.888 2.223 1.299
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8700 -9.689 -1426.464 3.000 15.923 2.249 1.306
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8800 -9.826 -1426.601 3.000 15.957 2.275 1.314
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8900 -9.964 -1426.739 3.000 15.991 2.301 1.321
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9000 -10.101 -1426.877 3.000 16.025 2.327 1.328
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9100 -10.240 -1427.015 3.000 16.058 2.353 1.336
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9200 -10.378 -1427.153 3.000 16.091 2.378 1.343
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9300 -10.517 -1427.292 3.000 16.123 2.404 1.350
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9400 -10.656 -1427.431 3.000 16.155 2.430 1.358
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9500 -10.795 -1427.571 3.000 16.187 2.456 1.365
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9600 -10.935 -1427.710 3.000 16.218 2.482 1.372
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9700 -11.075 -1427.850 3.000 16.249 2.508 1.379
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9800 -11.215 -1427.990 3.000 16.280 2.534 1.386
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9900 -11.356 -1428.131 3.000 16.311 2.559 1.393
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10000 -11.496 -1428.271 3.000 16.341 2.585 1.400
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