mirror of https://github.com/abinit/abinit.git
124 lines
16 KiB
Plaintext
124 lines
16 KiB
Plaintext
# Macroscopic dielectric function obtained with the BS equation.
|
|
# RPA L0 with KS energies and KS wavefunctions LOCAL FIELD EFFECTS INCLUDED
|
|
# RESONANT-ONLY calculation
|
|
# Coulomb term constructed with full W(G1,G2)
|
|
# Scissor operator energy = 0.8000 [eV]
|
|
# nstates included in the diagonalization = 768
|
|
# npweps = 51
|
|
# npwwfn = 169
|
|
# nbands = 8
|
|
# loband = 2
|
|
# loband(spin=2) = 2
|
|
# nkibz = 2
|
|
# nkbz = 32
|
|
# Lorentzian broadening = 0.1000 [eV]
|
|
# List of q-points for the optical limit:
|
|
# q = 0.938821, 0.000000, 0.000000, [Reduced coords]
|
|
# q = 0.000000, 0.938821, 0.000000, [Reduced coords]
|
|
# q = 0.000000, 0.000000, 0.938821, [Reduced coords]
|
|
# q = 0.000000, 0.813043, 0.813043, [Reduced coords]
|
|
# q = 0.813043, 0.000000, 0.813043, [Reduced coords]
|
|
# q = 0.813043, 0.813043, 0.000000, [Reduced coords]
|
|
# omega [eV] RE(eps(q=1)) IM(eps(q=1) RE(eps(q=2) ) ... DOS IDOS
|
|
0.000 23.5613 -0.0000 23.5667 0.0000 23.5497 -0.0000 23.5577 0.0000 23.5577 0.0000 23.5592 -0.0000 0.0000 0.0000
|
|
0.100 23.5784 0.0344 23.5838 0.0344 23.5668 0.0344 23.5748 0.0344 23.5748 0.0344 23.5763 0.0344 0.0000 0.0000
|
|
0.200 23.6300 0.0692 23.6354 0.0692 23.6183 0.0691 23.6264 0.0692 23.6264 0.0692 23.6279 0.0692 0.0000 0.0000
|
|
0.300 23.7165 0.1046 23.7220 0.1047 23.7048 0.1045 23.7129 0.1046 23.7129 0.1046 23.7144 0.1046 0.0000 0.0000
|
|
0.400 23.8389 0.1412 23.8445 0.1413 23.8270 0.1410 23.8352 0.1411 23.8352 0.1411 23.8368 0.1411 0.0000 0.0000
|
|
0.500 23.9984 0.1791 24.0041 0.1793 23.9862 0.1789 23.9946 0.1791 23.9946 0.1791 23.9962 0.1791 0.0000 0.0000
|
|
0.600 24.1965 0.2190 24.2024 0.2192 24.1841 0.2187 24.1927 0.2189 24.1927 0.2189 24.1943 0.2190 0.0000 0.0000
|
|
0.700 24.4356 0.2613 24.4416 0.2615 24.4228 0.2609 24.4316 0.2612 24.4316 0.2612 24.4333 0.2612 0.0000 0.0000
|
|
0.800 24.7181 0.3065 24.7243 0.3068 24.7049 0.3061 24.7141 0.3064 24.7140 0.3064 24.7157 0.3064 0.0000 0.0000
|
|
0.900 25.0474 0.3554 25.0539 0.3557 25.0337 0.3549 25.0432 0.3552 25.0432 0.3552 25.0449 0.3553 0.0000 0.0000
|
|
1.000 25.4275 0.4087 25.4342 0.4090 25.4131 0.4080 25.4231 0.4085 25.4230 0.4085 25.4248 0.4085 0.0000 0.0000
|
|
1.100 25.8630 0.4673 25.8700 0.4676 25.8480 0.4665 25.8584 0.4671 25.8584 0.4671 25.8602 0.4671 0.0000 0.0000
|
|
1.200 26.3598 0.5324 26.3672 0.5328 26.3440 0.5315 26.3550 0.5321 26.3550 0.5321 26.3569 0.5322 0.0000 0.0000
|
|
1.300 26.9251 0.6054 26.9329 0.6059 26.9084 0.6044 26.9200 0.6051 26.9199 0.6051 26.9219 0.6052 0.0000 0.0000
|
|
1.400 27.5673 0.6881 27.5757 0.6886 27.5495 0.6869 27.5620 0.6877 27.5618 0.6877 27.5640 0.6878 0.0000 0.0000
|
|
1.500 28.2971 0.7827 28.3061 0.7833 28.2781 0.7813 28.2914 0.7823 28.2913 0.7822 28.2935 0.7824 0.0000 0.0000
|
|
1.600 29.1276 0.8921 29.1372 0.8929 29.1071 0.8905 29.1215 0.8917 29.1213 0.8916 29.1237 0.8918 0.0000 0.0000
|
|
1.700 30.0749 1.0202 30.0854 1.0211 30.0528 1.0183 30.0684 1.0197 30.0681 1.0196 30.0707 1.0198 0.0000 0.0000
|
|
1.800 31.1598 1.1720 31.1713 1.1731 31.1356 1.1698 31.1527 1.1714 31.1524 1.1714 31.1551 1.1716 0.0000 0.0000
|
|
1.900 32.4085 1.3546 32.4211 1.3559 32.3818 1.3519 32.4007 1.3539 32.4003 1.3538 32.4033 1.3540 0.0000 0.0000
|
|
2.000 33.8551 1.5775 33.8691 1.5791 33.8255 1.5742 33.8465 1.5767 33.8460 1.5765 33.8492 1.5768 0.0000 0.0000
|
|
2.100 35.5448 1.8547 35.5605 1.8567 35.5116 1.8507 35.5353 1.8537 35.5346 1.8535 35.5381 1.8538 0.0000 0.0000
|
|
2.200 37.5385 2.2065 37.5563 2.2090 37.5009 2.2015 37.5278 2.2052 37.5270 2.2050 37.5308 2.2054 0.0000 0.0000
|
|
2.300 39.9206 2.6640 39.9411 2.6671 39.8774 2.6575 39.9085 2.6623 39.9074 2.6620 39.9117 2.6625 0.0000 0.0000
|
|
2.400 42.8112 3.2764 42.8351 3.2804 42.7609 3.2679 42.7973 3.2742 42.7959 3.2738 42.8007 3.2744 0.0000 0.0000
|
|
2.500 46.3874 4.1256 46.4159 4.1311 46.3276 4.1142 46.3712 4.1228 46.3692 4.1222 46.3747 4.1230 0.0000 0.0000
|
|
2.600 50.9209 5.3567 50.9554 5.3645 50.8482 5.3406 50.9014 5.3528 50.8988 5.3518 50.9052 5.3529 0.0000 0.0000
|
|
2.700 56.8486 7.2455 56.8918 7.2570 56.7578 7.2217 56.8247 7.2399 56.8209 7.2383 56.8286 7.2398 0.0019 0.0000
|
|
2.800 64.9129 10.3697 64.9690 10.3880 64.7952 10.3317 64.8827 10.3609 64.8771 10.3581 64.8864 10.3604 0.1617 0.0006
|
|
2.900 76.4429 16.1004 76.5192 16.1327 76.2833 16.0332 76.4030 16.0853 76.3943 16.0798 76.4061 16.0835 5.3724 0.0203
|
|
3.000 93.8235 28.2840 93.9325 28.3510 93.5960 28.1450 93.7683 28.2539 93.7542 28.2412 93.7699 28.2484 72.9648 0.2885
|
|
3.100 119.4621 60.1814 119.6108 60.3550 119.1518 59.8219 119.3872 60.1065 119.3677 60.0703 119.3884 60.0876 454.8821 1.9601
|
|
3.200 122.2242 155.7797 122.1806 156.2392 122.3090 154.8267 122.2189 155.5820 122.2556 155.4848 122.2616 155.5300 1516.9001 7.5347
|
|
3.300 -43.6297 192.2558 -44.0230 192.2096 -42.8129 192.3463 -43.4759 192.2404 -43.3739 192.2958 -43.4040 192.2993 2831.3097 17.9395
|
|
3.400 -74.6151 77.6778 -74.6973 77.6116 -74.4449 77.8144 -74.5763 77.6887 -74.5682 77.7261 -74.5689 77.7243 2615.9836 27.5531
|
|
3.500 -46.4952 35.8090 -46.5498 35.7961 -46.3831 35.8348 -46.4739 35.8048 -46.4653 35.8193 -46.4601 35.8224 1037.4725 31.3657
|
|
3.600 -24.5839 21.6808 -24.6353 21.6807 -24.4793 21.6801 -24.5713 21.6716 -24.5552 21.6818 -24.5453 21.6878 162.6897 31.9636
|
|
3.700 -7.9789 16.6774 -8.0268 16.6818 -7.8822 16.6673 -7.9768 16.6628 -7.9518 16.6754 -7.9350 16.6855 10.9036 32.0037
|
|
3.800 6.7277 16.2580 6.6850 16.2676 6.8123 16.2366 6.7141 16.2314 6.7520 16.2529 6.7799 16.2720 25.3278 32.0967
|
|
3.900 22.4074 20.4725 22.3732 20.4960 22.4726 20.4210 22.3679 20.4135 22.4269 20.4599 22.4738 20.5020 203.8699 32.8460
|
|
4.000 41.8762 34.4660 41.8506 34.5389 41.9215 34.3089 41.8037 34.3011 41.8908 34.4277 41.9633 34.5428 714.1271 35.4703
|
|
4.100 59.1458 79.5544 59.0070 79.8006 59.4266 79.0302 59.2508 79.0303 59.2172 79.4263 59.1809 79.7882 1558.0462 41.1960
|
|
4.200 -16.7694 146.6045 -17.4404 146.3507 -15.3799 147.1076 -15.6464 146.8435 -16.4242 146.7215 -17.1515 146.6206 3148.6606 52.7672
|
|
4.300 -77.4878 71.4560 -77.4041 71.0534 -77.6455 72.2800 -77.5720 72.0527 -77.5179 71.6643 -77.4851 71.2866 4217.2169 68.2651
|
|
4.400 -58.9430 31.3145 -58.8181 31.1770 -59.1909 31.5955 -59.1196 31.5093 -59.0031 31.3870 -58.8915 31.2633 2568.1789 77.7030
|
|
4.500 -41.0258 18.8325 -40.9479 18.7720 -41.1789 18.9546 -41.1446 18.9105 -41.0630 18.8628 -40.9831 18.8169 816.9671 80.7053
|
|
4.600 -27.0208 16.1654 -26.9767 16.1260 -27.1053 16.2416 -27.1003 16.2071 -27.0411 16.1816 -26.9819 16.1629 1096.5101 84.7349
|
|
4.700 -15.4475 22.2995 -15.4212 22.2515 -15.4887 22.3825 -15.5085 22.3362 -15.4541 22.3093 -15.4024 22.3055 3463.6179 97.4635
|
|
4.800 -19.3435 39.8498 -19.2883 39.8031 -19.4083 39.9575 -19.4317 39.8696 -19.3267 39.8697 -19.2863 39.9020 6065.6849 119.7545
|
|
4.900 -43.0128 32.9917 -42.9660 32.9737 -43.1087 33.0663 -43.0550 32.9573 -43.0276 33.0440 -43.0298 33.0591 4744.0234 137.1884
|
|
5.000 -40.7123 14.4886 -40.6758 14.4787 -40.7982 14.5226 -40.7274 14.4775 -40.7428 14.5107 -40.7411 14.5140 1577.3249 142.9850
|
|
5.100 -33.4040 7.8285 -33.3743 7.8224 -33.4723 7.8464 -33.4180 7.8260 -33.4275 7.8381 -33.4246 7.8392 249.8158 143.9031
|
|
5.200 -27.8971 5.2249 -27.8721 5.2210 -27.9533 5.2356 -27.9111 5.2244 -27.9153 5.2301 -27.9119 5.2305 29.4295 144.0112
|
|
5.300 -23.6783 4.0631 -23.6563 4.0609 -23.7266 4.0693 -23.6923 4.0626 -23.6929 4.0662 -23.6893 4.0665 77.8319 144.2972
|
|
5.400 -20.1407 3.7093 -20.1202 3.7090 -20.1843 3.7112 -20.1550 3.7078 -20.1529 3.7110 -20.1491 3.7115 623.6939 146.5893
|
|
5.500 -16.9055 4.3916 -16.8858 4.3953 -16.9466 4.3855 -16.9208 4.3866 -16.9162 4.3915 -16.9118 4.3929 2495.2233 155.7590
|
|
5.600 -15.1113 7.5717 -15.0988 7.5844 -15.1373 7.5478 -15.1229 7.5569 -15.1177 7.5682 -15.1137 7.5731 4637.1949 172.8004
|
|
5.700 -19.4883 8.3154 -19.4876 8.3174 -19.4917 8.3136 -19.4842 8.3067 -19.4911 8.3184 -19.4935 8.3216 3758.3730 186.6122
|
|
5.800 -19.2237 4.0253 -19.2189 4.0248 -19.2357 4.0276 -19.2226 4.0232 -19.2292 4.0274 -19.2302 4.0281 1275.2003 191.2985
|
|
5.900 -17.0793 2.3392 -17.0744 2.3387 -17.0910 2.3406 -17.0794 2.3382 -17.0841 2.3402 -17.0847 2.3406 179.8113 191.9593
|
|
6.000 -15.3267 1.6672 -15.3222 1.6667 -15.3371 1.6686 -15.3272 1.6668 -15.3308 1.6680 -15.3311 1.6682 10.7986 191.9989
|
|
6.100 -13.9192 1.3272 -13.9152 1.3266 -13.9283 1.3286 -13.9199 1.3271 -13.9226 1.3278 -13.9228 1.3279 0.4922 192.0008
|
|
6.200 -12.7354 1.1309 -12.7321 1.1303 -12.7431 1.1326 -12.7362 1.1310 -12.7382 1.1316 -12.7384 1.1316 7.7890 192.0294
|
|
6.300 -11.6958 1.0249 -11.6931 1.0240 -11.7018 1.0270 -11.6964 1.0251 -11.6979 1.0257 -11.6981 1.0257 113.4181 192.4462
|
|
6.400 -10.7490 1.0282 -10.7472 1.0266 -10.7532 1.0317 -10.7495 1.0286 -10.7505 1.0294 -10.7506 1.0295 650.4535 194.8366
|
|
6.500 -9.9840 1.2815 -9.9824 1.2779 -9.9875 1.2892 -9.9844 1.2824 -9.9852 1.2840 -9.9854 1.2842 1497.6506 200.3403
|
|
6.600 -9.8736 1.3163 -9.8688 1.3123 -9.8838 1.3250 -9.8748 1.3173 -9.8769 1.3191 -9.8774 1.3194 1414.4792 205.5384
|
|
6.700 -9.3351 0.8712 -9.3301 0.8695 -9.3459 0.8751 -9.3363 0.8717 -9.3385 0.8725 -9.3392 0.8726 563.6534 207.6098
|
|
6.800 -8.6548 0.6886 -8.6506 0.6877 -8.6638 0.6906 -8.6557 0.6889 -8.6577 0.6892 -8.6583 0.6892 102.3598 207.9860
|
|
6.900 -8.0338 0.6109 -8.0302 0.6103 -8.0415 0.6122 -8.0345 0.6111 -8.0362 0.6114 -8.0369 0.6113 74.0823 208.2582
|
|
7.000 -7.4570 0.5816 -7.4540 0.5812 -7.4636 0.5827 -7.4575 0.5819 -7.4591 0.5820 -7.4598 0.5819 496.1694 210.0816
|
|
7.100 -6.9016 0.6079 -6.8990 0.6075 -6.9073 0.6088 -6.9019 0.6081 -6.9034 0.6082 -6.9042 0.6081 1909.6355 217.0994
|
|
7.200 -6.3905 0.7772 -6.3883 0.7767 -6.3953 0.7781 -6.3903 0.7775 -6.3920 0.7775 -6.3931 0.7773 3996.4674 231.7862
|
|
7.300 -6.3064 1.0095 -6.3044 1.0085 -6.3107 1.0113 -6.3060 1.0112 -6.3077 1.0100 -6.3089 1.0086 4218.5835 247.2892
|
|
7.400 -6.1174 0.6779 -6.1151 0.6773 -6.1222 0.6793 -6.1186 0.6791 -6.1188 0.6783 -6.1186 0.6774 1971.7019 254.5350
|
|
7.500 -5.6459 0.5132 -5.6439 0.5128 -5.6501 0.5140 -5.6469 0.5137 -5.6471 0.5135 -5.6470 0.5131 371.2012 255.8992
|
|
7.600 -5.1886 0.4587 -5.1869 0.4584 -5.1922 0.4594 -5.1894 0.4590 -5.1896 0.4589 -5.1897 0.4588 31.1679 256.0137
|
|
7.700 -4.7496 0.4441 -4.7482 0.4438 -4.7525 0.4447 -4.7502 0.4443 -4.7504 0.4443 -4.7505 0.4443 86.5546 256.3318
|
|
7.800 -4.3109 0.4544 -4.3098 0.4541 -4.3132 0.4551 -4.3113 0.4545 -4.3115 0.4546 -4.3116 0.4546 695.9608 258.8894
|
|
7.900 -3.8527 0.4936 -3.8520 0.4932 -3.8543 0.4944 -3.8531 0.4936 -3.8531 0.4938 -3.8532 0.4940 2349.0991 267.5222
|
|
8.000 -3.3488 0.5860 -3.3484 0.5853 -3.3495 0.5873 -3.3491 0.5860 -3.3490 0.5863 -3.3488 0.5867 3340.1635 279.7971
|
|
8.100 -2.7676 0.8160 -2.7678 0.8147 -2.7674 0.8185 -2.7680 0.8157 -2.7676 0.8164 -2.7671 0.8176 2478.5876 288.9057
|
|
8.200 -2.2499 1.4707 -2.2496 1.4672 -2.2504 1.4770 -2.2502 1.4697 -2.2497 1.4715 -2.2501 1.4750 2892.1410 299.5341
|
|
8.300 -2.7512 1.9663 -2.7471 1.9642 -2.7587 1.9707 -2.7502 1.9653 -2.7518 1.9676 -2.7567 1.9694 5432.1763 319.4970
|
|
8.400 -2.3893 1.5190 -2.3858 1.5197 -2.3958 1.5176 -2.3882 1.5192 -2.3901 1.5190 -2.3943 1.5177 8433.4712 350.4894
|
|
8.500 -1.5816 1.9758 -1.5807 1.9780 -1.5830 1.9712 -1.5819 1.9760 -1.5811 1.9753 -1.5827 1.9725 ********* 392.9891
|
|
8.600 -1.6415 2.8143 -1.6418 2.8142 -1.6403 2.8148 -1.6428 2.8129 -1.6405 2.8154 -1.6397 2.8151 ********* 440.3443
|
|
8.700 -1.3421 2.9112 -1.3421 2.9143 -1.3414 2.9050 -1.3428 2.9074 -1.3413 2.9106 -1.3411 2.9109 ********* 477.9460
|
|
8.800 -0.0336 4.1807 -0.0380 4.1828 -0.0241 4.1762 -0.0338 4.1691 -0.0305 4.1809 -0.0288 4.1884 5812.1433 499.3052
|
|
8.900 -1.4592 8.9728 -1.4712 8.9698 -1.4315 8.9789 -1.4252 8.9580 -1.4523 8.9768 -1.4765 8.9882 2348.1439 507.9345
|
|
9.000 -8.0902 6.6779 -8.0879 6.6634 -8.0947 6.7111 -8.0831 6.7100 -8.0927 6.6875 -8.0981 6.6643 742.9752 510.6649
|
|
9.100 -7.5009 2.7318 -7.4945 2.7264 -7.5152 2.7441 -7.5090 2.7435 -7.5056 2.7354 -7.4999 2.7269 238.9910 511.5432
|
|
9.200 -6.1648 1.4296 -6.1599 1.4274 -6.1755 1.4347 -6.1705 1.4340 -6.1682 1.4312 -6.1643 1.4279 96.2670 511.8969
|
|
9.300 -5.1821 0.9410 -5.1784 0.9398 -5.1902 0.9437 -5.1858 0.9431 -5.1847 0.9419 -5.1824 0.9403 25.2386 511.9897
|
|
9.400 -4.4241 0.7378 -4.4212 0.7371 -4.4303 0.7395 -4.4263 0.7391 -4.4261 0.7384 -4.4247 0.7374 2.7719 511.9999
|
|
9.500 -3.7685 0.6783 -3.7661 0.6777 -3.7733 0.6796 -3.7698 0.6792 -3.7700 0.6787 -3.7693 0.6781 3.6187 512.0132
|
|
9.600 -3.1242 0.7470 -3.1224 0.7464 -3.1279 0.7482 -3.1248 0.7477 -3.1253 0.7474 -3.1252 0.7468 69.2621 512.2677
|
|
9.700 -2.4082 1.0504 -2.4069 1.0498 -2.4108 1.0519 -2.4082 1.0512 -2.4090 1.0510 -2.4093 1.0504 590.1769 514.4366
|
|
9.800 -1.7242 2.0509 -1.7231 2.0496 -1.7257 2.0534 -1.7235 2.0518 -1.7245 2.0518 -1.7251 2.0509 2391.4276 522.8587
|
|
9.900 -2.9439 3.5795 -2.9417 3.5782 -2.9463 3.5836 -2.9433 3.5806 -2.9444 3.5812 -2.9443 3.5810 5146.1975 544.9226
|
|
10.000 -3.7709 2.4022 -3.7701 2.4014 -3.7727 2.4056 -3.7694 2.4020 -3.7716 2.4036 -3.7732 2.4049 6917.5282 554.4557
|