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abinit/tests/tutoatdep/Refs/tatdep1_5thermo.dat

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============= Direct results (without any inter/extrapolation) ==================
For present temperature (in Kelvin): T= 900.000
The cold contribution (in eV/atom): U_0 = -1416.650
The specific heat (in k_b/atom): C_v= 2.998
The vibrational entropy (in k_b/atom): S_vib = 10.761
The internal energy (in eV/atom): U_vib = 0.233
The vibrational contribution (in eV/atom): F_vib = U_vib -T.S_vib = -0.602
The harmonic free energy (in eV/atom) --> F_tot^HA = U_0 + F_vib = -1417.252
Useful quantities for melting :
The mean square displacement (in a.u.): sqrt(<u^2>) = 0.821
The <Omega^(-2)> factor (in THz^(-2)) = 2.371
The Wigner-Seitz radius (in a.u.) : d_at = 6.417
The average mass / proton-electron mass ratio (in a.u.) = 238.029
The Lindemann constant : sqrt(<u^2>)/d_at = 0.128
The integral of vDOS = 1.000
============= Harmonic Approximation (HA) ==================
Note that the following results come from an EXTRAPOLATION:
1/ F_vib^HA(T) is computed for each T using vDOS(T= 900)
2/ F_tot^HA(T) = F_vib^HA(T) + U_0
T F_vib^HA(T) F_tot^HA(T) C_v(T) S_vib(T) U_vib(T) MSD(T)
100 -0.009 -1416.659 2.852 4.244 0.027 0.277
200 -0.056 -1416.706 2.962 6.267 0.052 0.388
300 -0.115 -1416.765 2.983 7.473 0.078 0.475
400 -0.183 -1416.833 2.990 8.332 0.104 0.548
500 -0.258 -1416.908 2.994 9.000 0.130 0.612
600 -0.338 -1416.988 2.996 9.546 0.155 0.671
700 -0.423 -1417.073 2.997 10.008 0.181 0.724
800 -0.511 -1417.161 2.998 10.408 0.207 0.774
900 -0.602 -1417.252 2.998 10.761 0.233 0.821
1000 -0.696 -1417.346 2.998 11.077 0.259 0.866
1100 -0.793 -1417.443 2.999 11.363 0.284 0.908
1200 -0.892 -1417.542 2.999 11.624 0.310 0.948
1300 -0.993 -1417.643 2.999 11.864 0.336 0.987
1400 -1.096 -1417.746 2.999 12.086 0.362 1.024
1500 -1.201 -1417.851 2.999 12.293 0.388 1.060
1600 -1.308 -1417.958 2.999 12.486 0.414 1.095
1700 -1.416 -1418.066 2.999 12.668 0.440 1.129
1800 -1.526 -1418.176 3.000 12.840 0.465 1.161
1900 -1.638 -1418.288 3.000 13.002 0.491 1.193
2000 -1.750 -1418.400 3.000 13.156 0.517 1.224
2100 -1.864 -1418.514 3.000 13.302 0.543 1.254
2200 -1.979 -1418.630 3.000 13.442 0.569 1.284
2300 -2.096 -1418.746 3.000 13.575 0.595 1.313
2400 -2.213 -1418.863 3.000 13.703 0.621 1.341
2500 -2.332 -1418.982 3.000 13.825 0.646 1.368
2600 -2.452 -1419.102 3.000 13.943 0.672 1.396
2700 -2.572 -1419.222 3.000 14.056 0.698 1.422
2800 -2.694 -1419.344 3.000 14.165 0.724 1.448
2900 -2.816 -1419.466 3.000 14.270 0.750 1.474
3000 -2.940 -1419.590 3.000 14.372 0.776 1.499
3100 -3.064 -1419.714 3.000 14.470 0.801 1.524
3200 -3.189 -1419.839 3.000 14.566 0.827 1.548
3300 -3.315 -1419.965 3.000 14.658 0.853 1.572
3400 -3.442 -1420.092 3.000 14.748 0.879 1.596
3500 -3.569 -1420.219 3.000 14.835 0.905 1.619
3600 -3.698 -1420.348 3.000 14.919 0.931 1.642
3700 -3.826 -1420.476 3.000 15.001 0.957 1.665
3800 -3.956 -1420.606 3.000 15.081 0.982 1.687
3900 -4.086 -1420.736 3.000 15.159 1.008 1.709
4000 -4.217 -1420.867 3.000 15.235 1.034 1.731
4100 -4.349 -1420.999 3.000 15.309 1.060 1.752
4200 -4.481 -1421.131 3.000 15.381 1.086 1.774
4300 -4.614 -1421.264 3.000 15.452 1.112 1.795
4400 -4.747 -1421.398 3.000 15.521 1.138 1.815
4500 -4.882 -1421.532 3.000 15.588 1.163 1.836
4600 -5.016 -1421.666 3.000 15.654 1.189 1.856
4700 -5.151 -1421.801 3.000 15.719 1.215 1.876
4800 -5.287 -1421.937 3.000 15.782 1.241 1.896
4900 -5.423 -1422.073 3.000 15.844 1.267 1.916
5000 -5.560 -1422.210 3.000 15.905 1.293 1.935
5100 -5.697 -1422.347 3.000 15.964 1.318 1.955
5200 -5.835 -1422.485 3.000 16.022 1.344 1.974
5300 -5.974 -1422.624 3.000 16.079 1.370 1.993
5400 -6.112 -1422.762 3.000 16.135 1.396 2.011
5500 -6.252 -1422.902 3.000 16.190 1.422 2.030
5600 -6.391 -1423.041 3.000 16.245 1.448 2.048
5700 -6.532 -1423.182 3.000 16.298 1.474 2.066
5800 -6.672 -1423.322 3.000 16.350 1.499 2.084
5900 -6.813 -1423.463 3.000 16.401 1.525 2.102
6000 -6.955 -1423.605 3.000 16.451 1.551 2.120
6100 -7.097 -1423.747 3.000 16.501 1.577 2.138
6200 -7.239 -1423.889 3.000 16.550 1.603 2.155
6300 -7.382 -1424.032 3.000 16.598 1.629 2.172
6400 -7.525 -1424.175 3.000 16.645 1.655 2.190
6500 -7.669 -1424.319 3.000 16.692 1.680 2.207
6600 -7.813 -1424.463 3.000 16.737 1.706 2.223
6700 -7.957 -1424.608 3.000 16.783 1.732 2.240
6800 -8.102 -1424.752 3.000 16.827 1.758 2.257
6900 -8.247 -1424.898 3.000 16.871 1.784 2.273
7000 -8.393 -1425.043 3.000 16.914 1.810 2.290
7100 -8.539 -1425.189 3.000 16.956 1.836 2.306
7200 -8.685 -1425.335 3.000 16.998 1.861 2.322
7300 -8.832 -1425.482 3.000 17.040 1.887 2.338
7400 -8.979 -1425.629 3.000 17.081 1.913 2.354
7500 -9.126 -1425.776 3.000 17.121 1.939 2.370
7600 -9.274 -1425.924 3.000 17.161 1.965 2.386
7700 -9.422 -1426.072 3.000 17.200 1.991 2.402
7800 -9.570 -1426.220 3.000 17.239 2.016 2.417
7900 -9.719 -1426.369 3.000 17.277 2.042 2.433
8000 -9.868 -1426.518 3.000 17.315 2.068 2.448
8100 -10.018 -1426.668 3.000 17.352 2.094 2.463
8200 -10.167 -1426.817 3.000 17.389 2.120 2.478
8300 -10.317 -1426.967 3.000 17.425 2.146 2.493
8400 -10.468 -1427.118 3.000 17.461 2.172 2.508
8500 -10.618 -1427.268 3.000 17.496 2.197 2.523
8600 -10.769 -1427.419 3.000 17.531 2.223 2.538
8700 -10.920 -1427.570 3.000 17.566 2.249 2.553
8800 -11.072 -1427.722 3.000 17.600 2.275 2.567
8900 -11.224 -1427.874 3.000 17.634 2.301 2.582
9000 -11.376 -1428.026 3.000 17.668 2.327 2.596
9100 -11.528 -1428.178 3.000 17.701 2.353 2.611
9200 -11.681 -1428.331 3.000 17.734 2.378 2.625
9300 -11.834 -1428.484 3.000 17.766 2.404 2.639
9400 -11.987 -1428.637 3.000 17.798 2.430 2.654
9500 -12.141 -1428.791 3.000 17.830 2.456 2.668
9600 -12.294 -1428.944 3.000 17.861 2.482 2.682
9700 -12.448 -1429.098 3.000 17.893 2.508 2.696
9800 -12.603 -1429.253 3.000 17.923 2.534 2.709
9900 -12.757 -1429.407 3.000 17.954 2.559 2.723
10000 -12.912 -1429.562 3.000 17.984 2.585 2.737
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