# Sqw data file for Isotropic_Sqw (generated 30-Mar-2010 11:40:13) # liquid Ge: incoherent dynamic structure factor "Ge_liq_inc.sqw" # Trajectory From VASP file: 200 atoms for 16.647 ps. box=16.336 Angs. Processed by nMoldyn. # Data by V. Hugouvieux, PhD (2004), ab-initio MD using VASP # pseudopotential by Vanderbilt, CGA with PW91 exchange correlation. # Hugouvieux V, Farhi E, Johnson MR, et al., PRB 75 (2007) 104208 # # Physical parameters: # V_rho 0.0441 atom density per Angs^3 # density 5.60 in [g/cm^3] # weight 72.64 in [g/mol] # sigma_abs 2.20 absorption scattering cross section in [barn] # sigma_coh 8.42 coherent scattering cross section in [barn] # sigma_inc 0.18 incoherent scattering cross section in [barn] # Temperature 1350 in [K] # v_sound 2430 in [m/s] # D 1.30e-4 diffusion coefficient from the MD simulation in [cm^2/s] # v_sound 2700 velocity of sound from the MD simulation in [m/s] # # WAVEVECTOR vector of m=100 values in Angstroem-1: q 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2 2.1 2.2 2.3 2.4 2.5 2.6 2.7 2.8 2.9 3 3.1 3.2 3.3 3.4 3.5 3.6 3.7 3.8 3.9 4 4.1 4.2 4.3 4.4 4.5 4.6 4.7 4.8 4.9 5 5.1 5.2 5.3 5.4 5.5 5.6 5.7 5.8 5.9 6 6.1 6.2 6.3 6.4 6.5 6.6 6.7 6.8 6.9 7 7.1 7.2 7.3 7.4 7.5 7.6 7.7 7.8 7.9 8 8.1 8.2 8.3 8.4 8.5 8.6 8.7 8.8 8.9 9 9.1 9.2 9.3 9.4 9.5 9.6 9.7 9.8 9.9 10 # ENERGY vector of n=1209 values in meV: w 0 0.124091 0.248182 0.372273 0.496364 0.620455 0.744546 0.868637 0.992728 1.11682 1.24091 1.365 1.48909 1.61318 1.73727 1.86137 1.98546 2.10955 2.23364 2.35773 2.48182 2.60591 2.73 2.85409 2.97818 3.10228 3.22637 3.35046 3.47455 3.59864 3.72273 3.84682 3.97091 4.095 4.2191 4.34319 4.46728 4.59137 4.71546 4.83955 4.96364 5.08773 5.21182 5.33591 5.46001 5.5841 5.70819 5.83228 5.95637 6.08046 6.20455 6.32864 6.45273 6.57682 6.70092 6.82501 6.9491 7.07319 7.19728 7.32137 7.44546 7.56955 7.69364 7.81774 7.94183 8.06592 8.19001 8.3141 8.43819 8.56228 8.68637 8.81046 8.93455 9.05865 9.18274 9.30683 9.43092 9.55501 9.6791 9.80319 9.92728 10.0514 10.1755 10.2996 10.4236 10.5477 10.6718 10.7959 10.92 11.0441 11.1682 11.2923 11.4164 11.5405 11.6646 11.7886 11.9127 12.0368 12.1609 12.285 12.4091 12.5332 12.6573 12.7814 12.9055 13.0296 13.1536 13.2777 13.4018 13.5259 13.65 13.7741 13.8982 14.0223 14.1464 14.2705 14.3946 14.5187 14.6427 14.7668 14.8909 15.015 15.1391 15.2632 15.3873 15.5114 15.6355 15.7596 15.8837 16.0077 16.1318 16.2559 16.38 16.5041 16.6282 16.7523 16.8764 17.0005 17.1246 17.2487 17.3727 17.4968 17.6209 17.745 17.8691 17.9932 18.1173 18.2414 18.3655 18.4896 18.6137 18.7377 18.8618 18.9859 19.11 19.2341 19.3582 19.4823 19.6064 19.7305 19.8546 19.9787 20.1027 20.2268 20.3509 20.475 20.5991 20.7232 20.8473 20.9714 21.0955 21.2196 21.3437 21.4677 21.5918 21.7159 21.84 21.9641 22.0882 22.2123 22.3364 22.4605 22.5846 22.7087 22.8327 22.9568 23.0809 23.205 23.3291 23.4532 23.5773 23.7014 23.8255 23.9496 24.0737 24.1978 24.3218 24.4459 24.57 24.6941 24.8182 24.9423 25.0664 25.1905 25.3146 25.4387 25.5628 25.6868 25.8109 25.935 26.0591 26.1832 26.3073 26.4314 26.5555 26.6796 26.8037 26.9278 27.0518 27.1759 27.3 27.4241 27.5482 27.6723 27.7964 27.9205 28.0446 28.1687 28.2928 28.4168 28.5409 28.665 28.7891 28.9132 29.0373 29.1614 29.2855 29.4096 29.5337 29.6578 29.7818 29.9059 30.03 30.1541 30.2782 30.4023 30.5264 30.6505 30.7746 30.8987 31.0228 31.1468 31.2709 31.395 31.5191 31.6432 31.7673 31.8914 32.0155 32.1396 32.2637 32.3878 32.5119 32.6359 32.76 32.8841 33.0082 33.1323 33.2564 33.3805 33.5046 33.6287 33.7528 33.8769 34.0009 34.125 34.2491 34.3732 34.4973 34.6214 34.7455 34.8696 34.9937 35.1178 35.2419 35.3659 35.49 35.6141 35.7382 35.8623 35.9864 36.1105 36.2346 36.3587 36.4828 36.6069 36.7309 36.855 36.9791 37.1032 37.2273 37.3514 37.4755 37.5996 37.7237 37.8478 37.9719 38.0959 38.22 38.3441 38.4682 38.5923 38.7164 38.8405 38.9646 39.0887 39.2128 39.3369 39.4609 39.585 39.7091 39.8332 39.9573 40.0814 40.2055 40.3296 40.4537 40.5778 40.7019 40.8259 40.95 41.0741 41.1982 41.3223 41.4464 41.5705 41.6946 41.8187 41.9428 42.0669 42.191 42.315 42.4391 42.5632 42.6873 42.8114 42.9355 43.0596 43.1837 43.3078 43.4319 43.556 43.68 43.8041 43.9282 44.0523 44.1764 44.3005 44.4246 44.5487 44.6728 44.7969 44.921 45.045 45.1691 45.2932 45.4173 45.5414 45.6655 45.7896 45.9137 46.0378 46.1619 46.286 46.41 46.5341 46.6582 46.7823 46.9064 47.0305 47.1546 47.2787 47.4028 47.5269 47.651 47.775 47.8991 48.0232 48.1473 48.2714 48.3955 48.5196 48.6437 48.7678 48.8919 49.016 49.14 49.2641 49.3882 49.5123 49.6364 49.7605 49.8846 50.0087 50.1328 50.2569 50.381 50.5051 50.6291 50.7532 50.8773 51.0014 51.1255 51.2496 51.3737 51.4978 51.6219 51.746 51.8701 51.9941 52.1182 52.2423 52.3664 52.4905 52.6146 52.7387 52.8628 52.9869 53.111 53.2351 53.3591 53.4832 53.6073 53.7314 53.8555 53.9796 54.1037 54.2278 54.3519 54.476 54.6001 54.7241 54.8482 54.9723 55.0964 55.2205 55.3446 55.4687 55.5928 55.7169 55.841 55.9651 56.0891 56.2132 56.3373 56.4614 56.5855 56.7096 56.8337 56.9578 57.0819 57.206 57.3301 57.4541 57.5782 57.7023 57.8264 57.9505 58.0746 58.1987 58.3228 58.4469 58.571 58.6951 58.8191 58.9432 59.0673 59.1914 59.3155 59.4396 59.5637 59.6878 59.8119 59.936 60.0601 60.1842 60.3082 60.4323 60.5564 60.6805 60.8046 60.9287 61.0528 61.1769 61.301 61.4251 61.5492 61.6732 61.7973 61.9214 62.0455 62.1696 62.2937 62.4178 62.5419 62.666 62.7901 62.9142 63.0382 63.1623 63.2864 63.4105 63.5346 63.6587 63.7828 63.9069 64.031 64.1551 64.2792 64.4032 64.5273 64.6514 64.7755 64.8996 65.0237 65.1478 65.2719 65.396 65.5201 65.6442 65.7682 65.8923 66.0164 66.1405 66.2646 66.3887 66.5128 66.6369 66.761 66.8851 67.0092 67.1332 67.2573 67.3814 67.5055 67.6296 67.7537 67.8778 68.0019 68.126 68.2501 68.3742 68.4982 68.6223 68.7464 68.8705 68.9946 69.1187 69.2428 69.3669 69.491 69.6151 69.7392 69.8633 69.9873 70.1114 70.2355 70.3596 70.4837 70.6078 70.7319 70.856 70.9801 71.1042 71.2283 71.3523 71.4764 71.6005 71.7246 71.8487 71.9728 72.0969 72.221 72.3451 72.4692 72.5933 72.7173 72.8414 72.9655 73.0896 73.2137 73.3378 73.4619 73.586 73.7101 73.8342 73.9583 74.0823 74.2064 74.3305 74.4546 74.5787 74.7028 74.8269 74.951 75.0751 75.1992 75.3233 75.4473 75.5714 75.6955 75.8196 75.9437 76.0678 76.1919 76.316 76.4401 76.5642 76.6883 76.8123 76.9364 77.0605 77.1846 77.3087 77.4328 77.5569 77.681 77.8051 77.9292 78.0533 78.1774 78.3014 78.4255 78.5496 78.6737 78.7978 78.9219 79.046 79.1701 79.2942 79.4183 79.5424 79.6664 79.7905 79.9146 80.0387 80.1628 80.2869 80.411 80.5351 80.6592 80.7833 80.9074 81.0314 81.1555 81.2796 81.4037 81.5278 81.6519 81.776 81.9001 82.0242 82.1483 82.2724 82.3964 82.5205 82.6446 82.7687 82.8928 83.0169 83.141 83.2651 83.3892 83.5133 83.6374 83.7614 83.8855 84.0096 84.1337 84.2578 84.3819 84.506 84.6301 84.7542 84.8783 85.0024 85.1264 85.2505 85.3746 85.4987 85.6228 85.7469 85.871 85.9951 86.1192 86.2433 86.3674 86.4914 86.6155 86.7396 86.8637 86.9878 87.1119 87.236 87.3601 87.4842 87.6083 87.7324 87.8565 87.9805 88.1046 88.2287 88.3528 88.4769 88.601 88.7251 88.8492 88.9733 89.0974 89.2215 89.3455 89.4696 89.5937 89.7178 89.8419 89.966 90.0901 90.2142 90.3383 90.4624 90.5865 90.7105 90.8346 90.9587 91.0828 91.2069 91.331 91.4551 91.5792 91.7033 91.8274 91.9515 92.0755 92.1996 92.3237 92.4478 92.5719 92.696 92.8201 92.9442 93.0683 93.1924 93.3165 93.4405 93.5646 93.6887 93.8128 93.9369 94.061 94.1851 94.3092 94.4333 94.5574 94.6815 94.8055 94.9296 95.0537 95.1778 95.3019 95.426 95.5501 95.6742 95.7983 95.9224 96.0465 96.1705 96.2946 96.4187 96.5428 96.6669 96.791 96.9151 97.0392 97.1633 97.2874 97.4115 97.5356 97.6596 97.7837 97.9078 98.0319 98.156 98.2801 98.4042 98.5283 98.6524 98.7765 98.9006 99.0246 99.1487 99.2728 99.3969 99.521 99.6451 99.7692 99.8933 100.017 100.141 100.266 100.39 100.514 100.638 100.762 100.886 101.01 101.134 101.258 101.382 101.506 101.631 101.755 101.879 102.003 102.127 102.251 102.375 102.499 102.623 102.747 102.871 102.996 103.12 103.244 103.368 103.492 103.616 103.74 103.864 103.988 104.112 104.236 104.361 104.485 104.609 104.733 104.857 104.981 105.105 105.229 105.353 105.477 105.601 105.726 105.85 105.974 106.098 106.222 106.346 106.47 106.594 106.718 106.842 106.966 107.091 107.215 107.339 107.463 107.587 107.711 107.835 107.959 108.083 108.207 108.331 108.456 108.58 108.704 108.828 108.952 109.076 109.2 109.324 109.448 109.572 109.696 109.821 109.945 110.069 110.193 110.317 110.441 110.565 110.689 110.813 110.937 111.061 111.186 111.31 111.434 111.558 111.682 111.806 111.93 112.054 112.178 112.302 112.426 112.551 112.675 112.799 112.923 113.047 113.171 113.295 113.419 113.543 113.667 113.791 113.916 114.04 114.164 114.288 114.412 114.536 114.66 114.784 114.908 115.032 115.156 115.281 115.405 115.529 115.653 115.777 115.901 116.025 116.149 116.273 116.397 116.521 116.646 116.77 116.894 117.018 117.142 117.266 117.39 117.514 117.638 117.762 117.886 118.011 118.135 118.259 118.383 118.507 118.631 118.755 118.879 119.003 119.127 119.251 119.376 119.5 119.624 119.748 119.872 119.996 120.12 120.244 120.368 120.492 120.616 120.741 120.865 120.989 121.113 121.237 121.361 121.485 121.609 121.733 121.857 121.981 122.106 122.23 122.354 122.478 122.602 122.726 122.85 122.974 123.098 123.222 123.346 123.471 123.595 123.719 123.843 123.967 124.091 124.215 124.339 124.463 124.587 124.711 124.836 124.96 125.084 125.208 125.332 125.456 125.58 125.704 125.828 125.952 126.076 126.201 126.325 126.449 126.573 126.697 126.821 126.945 127.069 127.193 127.317 127.441 127.566 127.69 127.814 127.938 128.062 128.186 128.31 128.434 128.558 128.682 128.806 128.931 129.055 129.179 129.303 129.427 129.551 129.675 129.799 129.923 130.047 130.171 130.296 130.42 130.544 130.668 130.792 130.916 131.04 131.164 131.288 131.412 131.536 131.661 131.785 131.909 132.033 132.157 132.281 132.405 132.529 132.653 132.777 132.901 133.026 133.15 133.274 133.398 133.522 133.646 133.77 133.894 134.018 134.142 134.266 134.391 134.515 134.639 134.763 134.887 135.011 135.135 135.259 135.383 135.507 135.631 135.756 135.88 136.004 136.128 136.252 136.376 136.5 136.624 136.748 136.872 136.996 137.121 137.245 137.369 137.493 137.617 137.741 137.865 137.989 138.113 138.237 138.362 138.486 138.61 138.734 138.858 138.982 139.106 139.23 139.354 139.478 139.602 139.727 139.851 139.975 140.099 140.223 140.347 140.471 140.595 140.719 140.843 140.967 141.092 141.216 141.34 141.464 141.588 141.712 141.836 141.96 142.084 142.208 142.332 142.457 142.581 142.705 142.829 142.953 143.077 143.201 143.325 143.449 143.573 143.697 143.822 143.946 144.07 144.194 144.318 144.442 144.566 144.69 144.814 144.938 145.062 145.187 145.311 145.435 145.559 145.683 145.807 145.931 146.055 146.179 146.303 146.427 146.552 146.676 146.8 146.924 147.048 147.172 147.296 147.42 147.544 147.668 147.792 147.917 148.041 148.165 148.289 148.413 148.537 148.661 148.785 148.909 149.033 149.157 149.282 149.406 149.53 149.654 149.778 149.902 # matrix of S(q,w) values (m rows x n columns, 100x1209), one line per q value: sqw 1.1251493e+01 1.7595254e+00 2.7276885e-01 1.4120814e-01 7.4650512e-02 3.9210949e-02 2.8964158e-02 2.0430637e-02 1.4978817e-02 1.1648748e-02 9.1625866e-03 6.9665329e-03 6.0780118e-03 5.1072489e-03 4.4327504e-03 3.7535992e-03 3.1501224e-03 2.7350780e-03 2.4378554e-03 2.2290332e-03 2.0533268e-03 1.8680418e-03 1.6808406e-03 1.4902186e-03 1.4141339e-03 1.3387062e-03 1.2374014e-03 1.1127103e-03 9.9992440e-04 9.5423254e-04 8.8274584e-04 8.0278855e-04 7.3989562e-04 6.8792267e-04 6.3120130e-04 5.8836948e-04 5.3480920e-04 4.8274052e-04 4.4171503e-04 3.9912954e-04 3.5443665e-04 3.1064696e-04 2.8010363e-04 2.5203717e-04 2.1908541e-04 1.9199051e-04 1.6964408e-04 1.4116708e-04 1.2613763e-04 1.1315809e-04 1.0026338e-04 8.7535633e-05 7.4757248e-05 6.8370793e-05 6.0477695e-05 5.2876077e-05 4.8235735e-05 4.2399387e-05 3.7582520e-05 3.2787545e-05 2.9003843e-05 2.6216354e-05 2.3601287e-05 2.1264010e-05 1.9281157e-05 1.7977044e-05 1.5886086e-05 1.4684605e-05 1.3561537e-05 1.2091571e-05 1.0842333e-05 9.8203898e-06 8.7167529e-06 8.0425282e-06 7.2764816e-06 6.3808452e-06 5.9217373e-06 5.4607140e-06 4.8360262e-06 4.5154034e-06 4.0613590e-06 3.8908529e-06 3.5854193e-06 2.8632997e-06 2.5871509e-06 2.5599192e-06 2.4081605e-06 2.2169909e-06 1.9461790e-06 1.7116304e-06 1.5698612e-06 1.4930923e-06 1.2902775e-06 1.1743443e-06 1.0631184e-06 9.7481374e-07 9.5572414e-07 8.6418997e-07 8.0607282e-07 7.2035442e-07 5.4044716e-07 4.9912059e-07 5.6878728e-07 5.8724739e-07 4.9045847e-07 4.3403813e-07 4.1367595e-07 3.8666315e-07 3.5133033e-07 2.7865309e-07 1.9697159e-07 2.3051178e-07 2.7200252e-07 2.2948546e-07 1.7582938e-07 1.6599038e-07 1.7715675e-07 1.7168303e-07 1.4744816e-07 1.3452473e-07 9.2555027e-08 8.2421813e-08 8.6510679e-08 8.9146274e-08 9.8027374e-08 5.3095023e-08 5.3182606e-08 6.1178329e-08 4.2545811e-08 5.2933550e-08 6.5473827e-08 5.9928956e-08 5.2651654e-08 6.0254643e-08 5.5716933e-08 2.9715426e-08 1.7938730e-08 3.4740293e-08 4.2959074e-08 2.7335728e-08 2.3152441e-08 2.2517490e-08 2.0908219e-08 2.5433612e-08 1.5586400e-08 1.1354809e-08 1.5367452e-08 2.0957483e-08 1.9147051e-08 1.2970103e-08 6.8688265e-09 3.6832621e-09 5.5844199e-09 1.0220245e-08 1.4341131e-08 1.4404078e-08 1.1151871e-08 8.9507539e-09 4.7343520e-09 1.6415668e-09 3.6526095e-09 8.5719726e-09 3.7416940e-09 2.4611186e-09 6.5692776e-09 4.7592573e-09 3.4619874e-18 3.4619874e-18 3.4619874e-18 1.4256288e-09 3.5759772e-09 2.9621003e-09 1.1253408e-10 2.1235272e-09 5.4263662e-09 4.1958755e-09 2.6265617e-09 1.9754633e-09 7.0683437e-11 1.8928102e-09 2.7970678e-09 2.6327195e-10 9.8209377e-10 2.5534875e-09 2.6559828e-09 1.2022192e-09 3.4619874e-18 3.4619874e-18 1.3843022e-09 1.5883349e-09 1.3139924e-09 5.0209011e-10 1.2543563e-09 1.5665769e-09 8.0150227e-10 1.0338203e-10 3.4619874e-18 3.4619874e-18 1.2975575e-09 3.6037564e-10 3.4619874e-18 3.4619874e-18 3.4619874e-18 2.9433527e-10 4.1238962e-10 7.1158283e-10 9.8908645e-10 1.2181887e-09 1.6967145e-09 6.7370471e-10 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 5.3838081e-11 9.6304524e-11 4.9118371e-10 2.7575203e-10 3.4619874e-18 5.0362273e-11 4.0383695e-10 3.3755024e-10 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.0621325e-11 1.6529248e-10 1.7649991e-10 2.1300958e-10 3.3990396e-10 1.8310942e-10 3.4619874e-18 3.4619874e-18 3.4619874e-18 1.6651038e-10 2.5476033e-10 1.1126282e-10 1.1178008e-10 2.2688544e-10 2.2650227e-10 3.8684104e-11 3.4619874e-18 2.4526344e-11 5.6672096e-11 5.5496615e-11 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.9963586e-11 7.9632960e-12 2.7204359e-14 1.0295235e-10 1.1896707e-10 1.1415841e-10 4.0744958e-11 3.4452924e-11 3.4619874e-18 3.4619874e-18 3.4619874e-18 5.8444212e-11 1.3822496e-11 3.4619874e-18 6.6175833e-12 8.7688897e-11 5.2045442e-11 3.4619874e-18 3.4619874e-18 1.4647659e-10 7.4212614e-11 3.4619874e-18 3.5514825e-11 3.4619874e-18 3.4619874e-18 4.1597488e-11 2.2646122e-11 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 6.7126889e-13 7.3700818e-12 3.4619874e-18 3.4619874e-18 5.2145337e-12 3.4619874e-18 3.4619874e-18 3.4619874e-18 2.2854123e-13 1.7481674e-11 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 2.4633082e-12 3.4619874e-18 1.6809775e-12 9.3600508e-12 1.3529925e-11 2.9919319e-11 2.7973416e-11 3.4619874e-18 3.4619874e-18 3.4619874e-18 1.6571670e-11 1.6738618e-11 3.4619874e-18 4.6644252e-12 2.4384028e-11 1.1289261e-11 3.4619874e-18 3.4619874e-18 6.2742445e-12 2.2632439e-11 1.7120409e-11 3.4619874e-18 3.4619874e-18 3.4619874e-18 4.5301824e-12 1.1480021e-11 1.2223761e-12 6.2813601e-12 1.4212498e-11 7.7951158e-12 3.4619874e-18 3.4619874e-18 1.5309978e-12 1.2154655e-11 3.4647240e-12 4.2715495e-14 3.9232844e-12 1.2502784e-12 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 1.0471626e-12 1.4739343e-11 1.3664031e-11 3.1666803e-12 9.3309030e-12 8.2795396e-12 1.9653371e-12 4.9199110e-12 6.8421424e-12 1.0654310e-11 1.1794759e-11 5.7255046e-12 3.3463552e-12 6.4748561e-13 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 3.4619874e-18 2.3434338e-12 6.0097273e-12 1.8491574e-12 3.4619874e-18 3.4619874e-18 5.5285878e-12 8.8672799e-12 3.1747540e-12 3.4619874e-18 3.4619874e-18 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