Dear all, I found some cases where after reorganise the bands output with plot bands, the homo - lumo are swapped. Why does his happen? More important to calculate the Band Gap what values should I used?
here an example: electron = 94, homo band numb 47. band.out k = 0.0000 0.0000 0.0000 band energies (ev): -55.9850 -55.9850 -27.9953 -27.9953 -27.9793 -27.9793 -27.9357 -27.9357 -20.6223 -20.5647 -19.6426 -17.8930 -17.1262 -15.8489 -15.6076 -14.4238 -13.4669 -12.7303 -11.1590 -10.9066 -10.8380 -10.8160 -10.7731 -9.7812 -9.6601 -8.6932 -7.8692 -7.7732 -7.7280 -7.1303 -6.6701 -6.6130 -6.1019 -6.0213 -5.5373 -5.2958 -5.0030 -4.4158 -4.2662 -4.0390 -3.8182 -3.7469 -3.6889 -3.6568 -2.7622 -2.1193 -1.5121 -1.4329 -1.0247 -0.6744 0.1096 0.2954 0.4064 0.7536 0.8100 1.0277 ... k = 0.0000 0.0000 0.8327 band energies (ev): -55.9850 -55.9850 -27.9953 -27.9953 -27.9793 -27.9793 -27.9357 -27.9357 -20.6203 -20.5647 -19.6429 -17.9201 -17.1113 -15.9214 -15.4652 -14.2886 -13.7199 -12.6999 -11.5050 -10.9082 -10.8380 -10.8359 -10.6059 -9.7363 -9.1694 -8.6237 -8.2259 -7.6547 -7.4356 -7.3467 -6.8330 -6.5799 -6.3278 -5.8338 -5.4976 -5.2352 -4.9676 -4.7183 -4.5833 -4.1295 -4.0561 -3.6146 -3.2923 -2.9937 -2.9251 -2.6585 -1.5326 -1.4329 -0.9754 -0.6156 0.3641 0.4861 0.5199 0.5499 0.5910 1.0285 bands.dat 0.000000 0.000000 0.000000 -55.985 -55.985 -27.995 -27.995 -27.979 -27.979 -27.936 -27.936 -20.622 -20.565 -19.643 -17.893 -17.126 -15.849 -15.608 -14.424 -13.467 -12.730 -11.159 -10.907 -10.838 -10.816 -10.773 -9.781 -9.660 -8.693 -7.869 -7.773 -7.728 -7.130 -6.670 -6.613 -6.102 -6.021 -5.537 -5.296 -5.003 -4.416 -4.266 -4.039 -3.818 -3.747 -3.689 -3.657 -2.762 -2.119 -1.512 -1.433 -1.025 -0.674 0.110 0.295 0.406 0.754 0.810 1.028 .. 0.000000 0.000000 0.832734 -55.985 -55.985 -27.995 -27.995 -27.979 -27.979 -27.936 -27.936 -20.620 -20.565 -19.643 -17.920 -17.111 -15.921 -15.465 -14.289 -13.720 -12.700 -11.505 -10.908 -10.838 -10.836 -10.606 -9.736 -9.169 -8.624 -7.436 -8.226 -7.655 -7.347 -6.328 -6.833 -6.580 -5.834 -5.498 -5.235 -4.968 -4.718 -4.583 -4.056 -3.292 -4.129 -2.925 -3.615 -2.994 -2.658 -1.433 -1.533 -0.975 -0.616 0.550 0.364 0.520 0.486 0.591 1.028 band.out HOMO -1.5121 LUMO -1.4329 HOMO -1.5326 LUMO -1.4329 bands.dat HOMO -1.512 LUMO -1.433 HOMO -1.433 LUMO -1.533 Thank you for helping me