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 = -1416.777
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The specific heat (in k_b/atom): C_v= 2.959
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The vibrational entropy (in k_b/atom): S_vib = 5.881
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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 = -0.073
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The harmonic free energy (in eV/atom) --> F_tot^HA = U_0 + F_vib = -1416.850
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Useful quantities for melting :
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The mean square displacement (in a.u.): sqrt(<u^2>) = 0.248
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The <Omega^(-2)> factor (in THz^(-2)) = 0.644
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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 = 0.039
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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 0.005 -1416.771 2.655 2.745 0.029 0.149
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200 -0.028 -1416.804 2.908 4.691 0.053 0.204
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300 -0.073 -1416.850 2.959 5.881 0.079 0.248
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400 -0.128 -1416.905 2.977 6.735 0.104 0.286
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500 -0.189 -1416.966 2.985 7.400 0.130 0.319
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600 -0.255 -1417.032 2.990 7.945 0.156 0.350
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700 -0.326 -1417.102 2.992 8.406 0.181 0.378
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800 -0.400 -1417.176 2.994 8.806 0.207 0.404
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900 -0.477 -1417.254 2.995 9.159 0.233 0.428
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1000 -0.558 -1417.334 2.996 9.474 0.259 0.451
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1100 -0.640 -1417.417 2.997 9.760 0.285 0.473
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1200 -0.726 -1417.502 2.997 10.021 0.310 0.494
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1300 -0.813 -1417.590 2.998 10.261 0.336 0.514
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1400 -0.903 -1417.679 2.998 10.483 0.362 0.534
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1500 -0.994 -1417.770 2.998 10.690 0.388 0.552
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1600 -1.087 -1417.863 2.999 10.883 0.414 0.571
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1700 -1.181 -1417.958 2.999 11.065 0.440 0.588
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1800 -1.277 -1418.054 2.999 11.236 0.466 0.605
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1900 -1.375 -1418.152 2.999 11.398 0.491 0.622
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2000 -1.474 -1418.250 2.999 11.552 0.517 0.638
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2100 -1.574 -1418.351 2.999 11.699 0.543 0.654
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2200 -1.675 -1418.452 2.999 11.838 0.569 0.669
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2300 -1.778 -1418.555 2.999 11.971 0.595 0.684
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2400 -1.882 -1418.658 2.999 12.099 0.621 0.699
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2500 -1.987 -1418.763 2.999 12.222 0.646 0.713
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2600 -2.092 -1418.869 2.999 12.339 0.672 0.727
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2700 -2.199 -1418.976 2.999 12.452 0.698 0.741
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2800 -2.307 -1419.084 3.000 12.562 0.724 0.755
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2900 -2.416 -1419.192 3.000 12.667 0.750 0.768
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3000 -2.525 -1419.302 3.000 12.768 0.776 0.781
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3100 -2.636 -1419.412 3.000 12.867 0.802 0.794
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3200 -2.747 -1419.524 3.000 12.962 0.827 0.807
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3300 -2.859 -1419.636 3.000 13.054 0.853 0.819
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3400 -2.972 -1419.749 3.000 13.144 0.879 0.832
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3500 -3.086 -1419.862 3.000 13.231 0.905 0.844
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3600 -3.200 -1419.977 3.000 13.315 0.931 0.856
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3700 -3.315 -1420.092 3.000 13.398 0.957 0.868
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3800 -3.431 -1420.207 3.000 13.478 0.982 0.879
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3900 -3.547 -1420.324 3.000 13.555 1.008 0.891
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4000 -3.664 -1420.441 3.000 13.631 1.034 0.902
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4100 -3.782 -1420.559 3.000 13.705 1.060 0.913
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4200 -3.901 -1420.677 3.000 13.778 1.086 0.924
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4300 -4.020 -1420.796 3.000 13.848 1.112 0.935
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4400 -4.139 -1420.916 3.000 13.917 1.138 0.946
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4500 -4.260 -1421.036 3.000 13.985 1.163 0.957
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4600 -4.380 -1421.157 3.000 14.051 1.189 0.967
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4700 -4.502 -1421.278 3.000 14.115 1.215 0.978
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4800 -4.624 -1421.400 3.000 14.178 1.241 0.988
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4900 -4.746 -1421.523 3.000 14.240 1.267 0.998
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5000 -4.869 -1421.646 3.000 14.301 1.293 1.008
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5100 -4.993 -1421.769 3.000 14.360 1.319 1.018
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5200 -5.117 -1421.893 3.000 14.418 1.344 1.028
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5300 -5.241 -1422.018 3.000 14.476 1.370 1.038
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5400 -5.366 -1422.143 3.000 14.532 1.396 1.048
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5500 -5.492 -1422.268 3.000 14.587 1.422 1.058
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5600 -5.617 -1422.394 3.000 14.641 1.448 1.067
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5700 -5.744 -1422.520 3.000 14.694 1.474 1.077
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5800 -5.871 -1422.647 3.000 14.746 1.499 1.086
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5900 -5.998 -1422.775 3.000 14.797 1.525 1.095
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6000 -6.126 -1422.902 3.000 14.848 1.551 1.105
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6100 -6.254 -1423.030 3.000 14.897 1.577 1.114
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6200 -6.382 -1423.159 3.000 14.946 1.603 1.123
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6300 -6.511 -1423.288 3.000 14.994 1.629 1.132
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6400 -6.641 -1423.417 3.000 15.041 1.655 1.141
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6500 -6.771 -1423.547 3.000 15.088 1.680 1.150
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6600 -6.901 -1423.678 3.000 15.134 1.706 1.159
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6700 -7.032 -1423.808 3.000 15.179 1.732 1.167
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6800 -7.163 -1423.939 3.000 15.223 1.758 1.176
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6900 -7.294 -1424.070 3.000 15.267 1.784 1.185
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7000 -7.426 -1424.202 3.000 15.310 1.810 1.193
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7100 -7.558 -1424.334 3.000 15.353 1.836 1.202
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7200 -7.690 -1424.467 3.000 15.395 1.861 1.210
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7300 -7.823 -1424.600 3.000 15.436 1.887 1.219
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7400 -7.956 -1424.733 3.000 15.477 1.913 1.227
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7500 -8.090 -1424.866 3.000 15.517 1.939 1.235
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7600 -8.224 -1425.000 3.000 15.557 1.965 1.243
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7700 -8.358 -1425.135 3.000 15.596 1.991 1.251
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7800 -8.492 -1425.269 3.000 15.635 2.016 1.260
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7900 -8.627 -1425.404 3.000 15.673 2.042 1.268
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8000 -8.763 -1425.539 3.000 15.711 2.068 1.276
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8100 -8.898 -1425.675 3.000 15.748 2.094 1.284
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8200 -9.034 -1425.811 3.000 15.785 2.120 1.291
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8300 -9.170 -1425.947 3.000 15.821 2.146 1.299
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8400 -9.307 -1426.083 3.000 15.857 2.172 1.307
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8500 -9.443 -1426.220 3.000 15.893 2.197 1.315
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8600 -9.581 -1426.357 3.000 15.928 2.223 1.323
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8700 -9.718 -1426.495 3.000 15.962 2.249 1.330
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8800 -9.856 -1426.632 3.000 15.997 2.275 1.338
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8900 -9.994 -1426.770 3.000 16.031 2.301 1.345
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9000 -10.132 -1426.909 3.000 16.064 2.327 1.353
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9100 -10.271 -1427.047 3.000 16.097 2.353 1.360
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9200 -10.409 -1427.186 3.000 16.130 2.378 1.368
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9300 -10.549 -1427.325 3.000 16.162 2.404 1.375
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9400 -10.688 -1427.465 3.000 16.195 2.430 1.383
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9500 -10.828 -1427.604 3.000 16.226 2.456 1.390
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9600 -10.968 -1427.744 3.000 16.258 2.482 1.397
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9700 -11.108 -1427.884 3.000 16.289 2.508 1.405
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9800 -11.248 -1428.025 3.000 16.320 2.534 1.412
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9900 -11.389 -1428.166 3.000 16.350 2.559 1.419
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10000 -11.530 -1428.307 3.000 16.380 2.585 1.426
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