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= 900.000
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The cold contribution (in eV/atom): U_0 = -56.407
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The specific heat (in k_b/atom): C_v= 2.972
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The vibrational entropy (in k_b/atom): S_vib = 6.637
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The internal energy (in eV/atom): U_vib = 0.235
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The vibrational contribution (in eV/atom): F_vib = U_vib -T.S_vib = -0.280
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The harmonic free energy (in eV/atom) --> F_tot^HA = U_0 + F_vib = -56.687
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Useful quantities for melting :
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The mean square displacement (in a.u.): sqrt(<u^2>) = 0.590
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The <Omega^(-2)> factor (in THz^(-2)) = 0.138
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The Wigner-Seitz radius (in a.u.) : d_at = 5.969
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The average mass / proton-electron mass ratio (in a.u.) = 26.982
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The Lindemann constant : sqrt(<u^2>)/d_at = 0.099
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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= 900)
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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 0.034 -56.373 1.618 0.908 0.042 0.229
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200 0.020 -56.387 2.511 2.374 0.061 0.291
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300 -0.005 -56.413 2.765 3.449 0.084 0.347
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400 -0.039 -56.446 2.864 4.260 0.108 0.397
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500 -0.078 -56.485 2.912 4.905 0.133 0.442
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600 -0.123 -56.530 2.938 5.438 0.158 0.483
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700 -0.172 -56.579 2.954 5.893 0.184 0.521
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800 -0.224 -56.631 2.965 6.288 0.209 0.556
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900 -0.280 -56.687 2.972 6.637 0.235 0.590
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1000 -0.339 -56.746 2.978 6.951 0.260 0.621
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1100 -0.400 -56.807 2.981 7.235 0.286 0.651
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1200 -0.463 -56.870 2.984 7.494 0.312 0.680
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1300 -0.529 -56.936 2.987 7.733 0.338 0.708
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1400 -0.596 -57.004 2.989 7.955 0.363 0.734
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1500 -0.666 -57.073 2.990 8.161 0.389 0.760
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1600 -0.737 -57.144 2.991 8.354 0.415 0.785
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1700 -0.810 -57.217 2.992 8.535 0.441 0.809
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1800 -0.884 -57.291 2.993 8.707 0.466 0.832
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1900 -0.960 -57.367 2.994 8.868 0.492 0.855
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2000 -1.037 -57.444 2.994 9.022 0.518 0.877
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2100 -1.115 -57.523 2.995 9.168 0.544 0.899
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2200 -1.195 -57.602 2.995 9.307 0.570 0.920
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2300 -1.276 -57.683 2.996 9.441 0.595 0.941
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2400 -1.358 -57.765 2.996 9.568 0.621 0.961
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2500 -1.441 -57.848 2.996 9.690 0.647 0.980
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2600 -1.525 -57.932 2.997 9.808 0.673 1.000
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2700 -1.610 -58.017 2.997 9.921 0.699 1.019
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2800 -1.696 -58.103 2.997 10.030 0.725 1.038
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2900 -1.782 -58.190 2.997 10.135 0.750 1.056
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3000 -1.870 -58.277 2.997 10.237 0.776 1.074
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3100 -1.959 -58.366 2.998 10.335 0.802 1.092
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3200 -2.048 -58.456 2.998 10.430 0.828 1.109
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3300 -2.139 -58.546 2.998 10.522 0.854 1.126
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3400 -2.230 -58.637 2.998 10.612 0.880 1.143
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3500 -2.321 -58.729 2.998 10.699 0.905 1.160
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3600 -2.414 -58.821 2.998 10.783 0.931 1.176
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3700 -2.507 -58.915 2.998 10.865 0.957 1.193
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3800 -2.601 -59.009 2.998 10.945 0.983 1.209
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3900 -2.696 -59.103 2.999 11.023 1.009 1.224
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4000 -2.791 -59.199 2.999 11.099 1.035 1.240
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4100 -2.887 -59.294 2.999 11.173 1.060 1.255
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4200 -2.984 -59.391 2.999 11.246 1.086 1.271
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4300 -3.081 -59.488 2.999 11.316 1.112 1.286
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4400 -3.179 -59.586 2.999 11.385 1.138 1.300
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4500 -3.277 -59.685 2.999 11.452 1.164 1.315
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4600 -3.376 -59.783 2.999 11.518 1.190 1.330
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4700 -3.476 -59.883 2.999 11.583 1.215 1.344
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4800 -3.576 -59.983 2.999 11.646 1.241 1.358
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4900 -3.676 -60.084 2.999 11.708 1.267 1.372
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5000 -3.778 -60.185 2.999 11.768 1.293 1.386
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5100 -3.879 -60.287 2.999 11.828 1.319 1.400
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5200 -3.981 -60.389 2.999 11.886 1.345 1.414
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5300 -4.084 -60.491 2.999 11.943 1.371 1.427
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5400 -4.187 -60.595 2.999 11.999 1.396 1.441
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5500 -4.291 -60.698 2.999 12.054 1.422 1.454
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5600 -4.395 -60.802 2.999 12.108 1.448 1.467
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5700 -4.500 -60.907 2.999 12.161 1.474 1.480
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5800 -4.605 -61.012 2.999 12.214 1.500 1.493
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5900 -4.710 -61.117 2.999 12.265 1.526 1.506
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6000 -4.816 -61.223 2.999 12.315 1.551 1.519
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6100 -4.922 -61.330 2.999 12.365 1.577 1.531
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6200 -5.029 -61.436 2.999 12.414 1.603 1.544
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6300 -5.136 -61.544 2.999 12.462 1.629 1.556
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6400 -5.244 -61.651 2.999 12.509 1.655 1.568
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6500 -5.352 -61.759 2.999 12.555 1.681 1.581
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6600 -5.460 -61.868 2.999 12.601 1.707 1.593
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6700 -5.569 -61.976 2.999 12.646 1.732 1.605
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6800 -5.678 -62.086 3.000 12.691 1.758 1.617
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6900 -5.788 -62.195 3.000 12.734 1.784 1.628
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7000 -5.898 -62.305 3.000 12.778 1.810 1.640
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7100 -6.008 -62.415 3.000 12.820 1.836 1.652
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7200 -6.119 -62.526 3.000 12.862 1.862 1.663
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7300 -6.230 -62.637 3.000 12.904 1.887 1.675
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7400 -6.341 -62.748 3.000 12.944 1.913 1.686
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7500 -6.453 -62.860 3.000 12.985 1.939 1.698
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7600 -6.565 -62.972 3.000 13.024 1.965 1.709
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7700 -6.677 -63.085 3.000 13.064 1.991 1.720
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7800 -6.790 -63.197 3.000 13.102 2.017 1.731
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7900 -6.903 -63.310 3.000 13.140 2.043 1.742
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8000 -7.016 -63.424 3.000 13.178 2.068 1.753
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8100 -7.130 -63.537 3.000 13.215 2.094 1.764
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8200 -7.244 -63.651 3.000 13.252 2.120 1.775
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8300 -7.359 -63.766 3.000 13.289 2.146 1.786
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8400 -7.473 -63.881 3.000 13.325 2.172 1.797
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8500 -7.588 -63.995 3.000 13.360 2.198 1.807
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8600 -7.704 -64.111 3.000 13.395 2.224 1.818
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8700 -7.819 -64.226 3.000 13.430 2.249 1.829
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8800 -7.935 -64.342 3.000 13.464 2.275 1.839
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8900 -8.051 -64.458 3.000 13.498 2.301 1.849
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9000 -8.168 -64.575 3.000 13.531 2.327 1.860
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9100 -8.284 -64.692 3.000 13.565 2.353 1.870
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9200 -8.401 -64.809 3.000 13.597 2.379 1.880
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9300 -8.519 -64.926 3.000 13.630 2.404 1.891
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9400 -8.636 -65.044 3.000 13.662 2.430 1.901
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9500 -8.754 -65.161 3.000 13.694 2.456 1.911
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9600 -8.872 -65.280 3.000 13.725 2.482 1.921
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9700 -8.991 -65.398 3.000 13.756 2.508 1.931
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9800 -9.109 -65.517 3.000 13.787 2.534 1.941
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9900 -9.228 -65.636 3.000 13.817 2.560 1.951
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10000 -9.348 -65.755 3.000 13.848 2.585 1.960
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