Hello, I count 120 levels with energies less than the fermi level (10 per line), and with 2 (up/down) electrons per filled level, that makes 240, so no problem there. The distinction between positive and negative energy eigenvalues is kind of arbitrary, it relates to the averaged total potential over the whole unit cell. To find the vacuum level you will have to do macroscopic averaging of the potential in the solid state or inspect the potential in vacuum for a molecule. Electronic states should be compared to the Fermi level, -4.5 eV in your case. So the -3.74743 energy state is the LUMO and the -5.33142 energy state is the HOMO.
Does that help? Kind regards, On Wed, May 27, 2015 at 6:47 AM, eft rsd <[email protected]> wrote: > Hi Siesta users, > I have run siesta for a single buckminster fullerene. I used a cubic cell > to isolate the fullerene from its images. The number of electrons as given > in the output "OUTCAR" was 240. However when I looked into the energy > eigenvalues in the ".EIG" file I found 139 levels with negative values. The > order and degeneracy in comparison with other methods such as Tight Binding > were correct for the first 35 levels only. > How SIESTA populates the levels? > What about the first value given in the .EIG file? (Should mean Fermi > level for a solid) > Could someone please explain how one should interpret SIESTA results for > the energy levels when a single molecule is modeled? I printed the energies > below for illustration. > Thanks > eftrsd > -4.5206 > 780 1 1 > 1 -23.74017 -23.25543 -23.25480 -23.25455 -22.32172 > -22.32115 -22.32067 -22.32034 -22.31998 -21.36984 > -21.36807 -21.36727 -20.48077 -20.48072 -20.47848 > -20.47724 -19.27051 -19.26956 -19.26887 -19.26842 > -19.26625 -18.79675 -18.79532 -18.79505 -18.79479 > -17.37001 -17.36901 -17.36769 -17.36769 -17.36647 > -17.15182 -17.15003 -17.15002 -16.05550 -16.05357 > -16.05313 -15.07818 -15.07682 -15.07599 -15.07416 > -15.07287 -15.03121 -15.03106 -15.02900 -14.50706 > -13.41035 -13.40961 -13.40884 -13.40836 -12.74199 > -12.74166 -12.74065 -12.73938 -12.73899 -12.38770 > -12.38653 -12.38548 -11.73795 -11.73667 -11.73608 > -11.56129 -11.14220 -11.14151 -11.14117 -11.13919 > -11.00291 -11.00274 -11.00270 -10.58991 -10.58945 > -10.58945 -10.58808 -10.58683 -10.23570 -10.23363 > -10.23322 -10.23232 -10.02928 -10.02889 -10.02814 > -9.92901 -9.92873 -9.92842 -9.92829 -9.92791 > -9.46313 -9.46249 -9.45937 -9.45737 -8.67208 > -8.67036 -8.67002 -8.50584 -8.50425 -8.50271 > -8.50240 -8.50095 -8.20124 -8.19985 -8.19931 > -8.19724 -8.19618 -8.10272 -8.10264 -8.10080 > -8.09990 -6.59299 -6.59289 -6.59172 -6.59158 > -6.59006 -6.46339 -6.46214 -6.46193 -6.46156 > -5.33371 -5.33312 -5.33205 -5.33196 -5.33142 > -3.74743 -3.74615 -3.74593 -2.68937 -2.68863 > -2.68784 -1.80260 -1.80016 -1.79968 -1.59920 > -1.59705 -1.59589 -1.59521 -1.59413 -0.14585 > -0.14558 -0.14406 -0.14331 -0.14305 0.23467 > 0.23523 0.23598 0.23643 0.81946 0.81961 > 0.82105 0.82113 1.34703 1.34814 1.34865 > 2.41783 2.42187 2.42348 3.16860 3.17109 > 3.17153 3.17304 3.17397 3.84775 3.84845 > 3.85067 3.99400 3.99813 3.99867 4.28957 > 4.28963 4.29044 4.29106 4.98086 4.98651 > 4.98738 4.98864 4.99051 5.66670 5.66786 > 5.66836 5.66870 5.73074 6.38102 6.38160 > 6.38206 6.50834 6.51115 6.51180 6.51358 > 6.51747 7.04516 7.04591 7.04663 7.22020 > 7.22276 7.22387 8.08957 8.08959 8.08990 > 8.09006 8.09035 8.29527 8.37033 8.37271 > 8.37714 8.96897 8.96904 8.96931 8.97048 > 8.97358 9.19241 9.19307 9.19324 9.51044 > 9.51073 9.51153 9.51193 9.97093 9.97116 > 9.97264 9.97304 9.98446 9.98640 9.98694 > 10.03087 10.03182 10.04026 10.10862 10.19572 > 10.19622 10.19722 10.19801 10.19830 10.54653 > 10.54659 10.54698 11.07380 11.07609 11.07708 > 11.16231 11.16438 11.16560 11.16655 11.26148 > 11.26176 11.26359 11.26397 11.26452 11.26801 > 11.27122 11.27248 11.27296 11.27544 11.31395 > 11.31397 11.31481 11.31498 11.42654 11.42658 > 11.42683 11.42767 11.42795 12.01011 12.01189 > 12.01194 12.01302 12.02362 12.02627 12.02649 > 12.52455 12.55104 12.55420 12.55660 12.55845 > 13.02010 13.02091 13.02110 13.20386 13.20494 > 13.20544 13.24740 13.24965 13.25024 13.25025 > 13.25068 13.35358 13.35537 13.35571 13.35601 > 13.35817 13.45389 13.45395 13.45477 13.46145 > 13.46171 13.46241 13.46345 14.14578 14.14662 > 14.14765 14.14817 14.15006 14.15020 14.15081 > 14.15113 14.15196 14.15264 14.68500 14.68511 > 14.68544 14.68551 14.98926 14.98955 14.98964 > 14.99012 14.99031 15.14138 15.14160 15.14201 > 15.47547 15.47571 15.47639 15.63034 15.63156 > 15.63481 15.82631 15.82814 15.82893 15.85169 > 15.85281 15.85343 15.85413 15.90839 15.90842 > 15.90954 15.93211 15.93231 15.93260 15.93320 > 15.93322 16.00127 16.00196 16.00288 16.00322 > 16.23414 16.23424 16.23431 16.23497 16.23584 > 16.57062 16.57185 16.57423 16.57523 16.78920 > 16.81638 16.81639 16.81707 16.81762 16.92508 > 16.92667 16.92723 16.92804 16.92845 17.30891 > 17.31103 17.31158 20.34938 20.35161 20.35233 > 20.38556 20.38657 20.38729 20.38733 21.16294 > 21.16414 21.16478 21.16640 21.16676 21.19314 > 21.19690 21.19734 22.84011 22.84074 22.84131 > 22.84206 23.25554 23.25681 23.25694 23.40470 > 23.40915 23.40970 23.41252 23.41304 23.59193 > 23.59290 23.59451 24.37200 24.37515 24.37565 > 24.37588 25.37961 26.51335 26.51575 26.51789 > 26.61178 26.61235 26.61275 26.61318 27.02593 > 27.02660 27.02725 27.02828 27.02872 27.10744 > 27.10772 27.10984 27.11134 27.11285 27.17118 > 27.17417 27.17618 28.53373 28.53413 28.53466 > 28.53510 28.53644 30.14806 30.14927 30.14934 > 30.59871 30.60079 30.60084 30.60224 30.60322 > 31.16799 31.16920 31.17047 31.17121 31.17375 > 31.79136 31.79182 31.79243 31.79317 34.03423 > 34.03598 34.03621 34.03676 34.03994 34.48333 > 34.48392 34.48665 35.01693 35.01965 35.02151 > 35.09972 35.10195 35.10356 35.15174 35.31488 > 35.31845 35.31901 35.32026 35.67040 35.67217 > 35.67448 35.67461 35.67534 36.29647 36.29683 > 36.29851 36.29862 36.33995 36.34568 36.34656 > 38.20980 38.21140 38.21346 38.69472 38.69650 > 38.69773 38.69934 38.69942 38.82930 38.83124 > 38.83139 38.90900 38.91131 38.91582 38.91595 > 39.74095 39.74259 39.74356 42.40631 42.40824 > 42.40995 42.41108 42.41160 43.03740 43.04395 > 43.04440 43.57903 43.58116 43.58144 43.58197 > 43.58503 44.44402 44.44722 44.44955 44.45045 > 44.55521 44.55731 44.55755 44.55977 44.68743 > 44.68748 44.68926 44.68985 44.69182 45.21840 > 45.22035 45.22560 45.32899 45.33033 45.33108 > 45.33552 45.33607 46.57814 46.58356 46.58401 > 46.60432 46.60616 46.60625 46.60967 46.61092 > 47.34368 47.35560 47.35698 47.62717 47.62929 > 47.63023 47.63244 47.63254 47.98527 47.98550 > 47.98657 47.98728 47.98826 48.42477 48.42655 > 48.42759 48.42801 49.34479 49.34892 49.35966 > 50.39517 50.39619 50.39788 51.47754 51.47764 > 51.48372 51.48428 51.71175 51.71282 51.71352 > 51.71872 53.03443 53.03575 53.03712 53.03841 > 53.04026 53.07055 53.07704 53.08244 53.46620 > 53.46912 53.47144 53.47416 53.82877 53.82910 > 53.83626 54.96746 54.96785 54.97219 54.97449 > 54.97710 55.14848 55.14856 55.15003 55.15316 > 55.57009 55.57232 55.57347 56.78644 56.79353 > 56.79513 56.79861 56.79926 56.98456 56.98699 > 56.98959 56.99173 56.99241 58.57564 58.57584 > 58.57994 58.57996 58.95685 58.95719 58.96047 > 58.96294 58.96397 60.22471 60.23056 60.23079 > 60.74957 60.75043 60.75473 60.75526 60.75960 > 61.19223 61.19438 61.19526 61.19548 61.88082 > 61.88143 61.88616 62.13096 62.13450 62.13779 > 62.17009 62.17095 62.17317 62.39509 62.39741 > 62.39850 63.11336 63.11342 63.11869 63.12105 > 63.41813 63.73835 63.73890 63.74203 63.74246 > 63.74521 64.38532 64.38534 64.38894 64.39010 > 64.94950 64.95652 64.96595 64.96858 64.97007 > 65.00532 65.00998 65.01076 65.55036 65.55178 > 65.55816 66.29446 66.29577 66.29791 66.29995 > 66.30238 68.04849 68.04936 68.05041 68.05700 > 68.05738 68.60761 68.62107 68.62232 68.89143 > 68.89924 68.90029 68.99733 68.99852 69.00356 > 69.00700 69.83226 69.83334 69.83866 70.10739 > 70.10773 70.11003 70.11272 70.12511 70.40924 > 70.41223 70.41400 72.15143 72.15257 72.16014 > 72.16305 73.12077 73.12503 73.13356 73.13520 > 73.13883 74.99452 74.99719 75.00339 75.01031 > 75.01071 76.82354 76.82790 76.84329 76.86721 > 76.87007 76.87494 76.87723 76.91858 76.92214 > 76.92886 77.53473 77.53872 77.55850 77.66816 > 77.67070 77.67212 77.67961 77.68149 78.95244 > 78.95442 78.95671 78.96017 80.61006 80.61769 > 80.61849 80.62082 81.67302 81.67628 81.67931 > 84.32718 84.33209 84.33843 84.34584 84.34987 > 90.67005 90.67520 90.68233 90.69459 93.87314 > 93.87889 93.87926 93.88275 93.88424 101.09874 > 101.10956 101.11326 101.11994 101.37630 101.37675 > 101.38497 103.36522 103.37822 103.38777 103.38884 > 104.33887 104.34513 104.34915 104.35560 104.36248 > -- *Abraham Hmiel, Ph. D.* http://abehmiel.net/about
