Hello, I am using the B3LYP functional and notice that degeneracies are being broken. Do I need to use a specific diagonalization method or is there something else I need to be doing to avoid this problem? I am running with sym and inv .false. because I want the k-points to generate orbitals. This doesn't effect the LDA calculation.
====================================== For instance, running Silicon Carbide in a cubic cell and 2x2x2 K-point tiling I get the lowest occupied orbitals from LDA as, energy=-0.27368 k=( 0.0000, 0.0000, 0.0000) energy=-0.13866 k=( 0.3813, 0.3813, 0.3813) energy=-0.13866 k=(-0.3813, 0.3813, -0.3813) energy=-0.13866 k=(-0.3813, -0.3813, 0.3813) energy=-0.13866 k=(-0.3813, 0.3813, 0.3813) energy=-0.08071 k=( 0.0000, 0.0000, 0.7626) energy=-0.08071 k=( 0.0000, 0.7626, 0.0000) energy=-0.08071 k=(-0.7626, 0.0000, 0.0000) energy=-0.00732 k=(-0.3813, 0.3813, 0.3813) energy=-0.00732 k=(-0.3813, -0.3813, 0.3813) energy=-0.00732 k=(-0.3813, 0.3813, -0.3813) energy=-0.00732 k=( 0.3813, 0.3813, 0.3813) energy= 0.01591 k=(-0.7626, 0.0000, 0.0000) energy= 0.01591 k=( 0.0000, 0.0000, 0.7626) energy= 0.01591 k=( 0.0000, 0.7626, 0.0000) energy= 0.19069 k=( 0.0000, 0.7626, 0.0000) energy= 0.19069 k=( 0.0000, 0.0000, 0.7626) energy= 0.19069 k=(-0.7626, 0.0000, 0.0000) energy= 0.19069 k=(-0.7626, 0.0000, 0.0000) energy= 0.19069 k=( 0.0000, 0.0000, 0.7626) energy= 0.19069 k=( 0.0000, 0.7626, 0.0000) energy= 0.26820 k=( 0.3813, 0.3813, 0.3813) energy= 0.26820 k=(-0.3813, -0.3813, 0.3813) energy= 0.26820 k=(-0.3813, 0.3813, -0.3813) energy= 0.26820 k=(-0.3813, 0.3813, 0.3813) energy= 0.26820 k=( 0.3813, 0.3813, 0.3813) energy= 0.26820 k=(-0.3813, 0.3813, -0.3813) energy= 0.26820 k=(-0.3813, 0.3813, 0.3813) energy= 0.26820 k=(-0.3813, -0.3813, 0.3813) energy= 0.30662 k=( 0.0000, 0.0000, 0.0000) energy= 0.30662 k=( 0.0000, 0.0000, 0.0000) energy= 0.30662 k=( 0.0000, 0.0000, 0.0000) and from B3LYP as : energy=-0.21040 k=( 0.0000, 0.0000, 0.0000) energy=-0.07163 k=(-0.3813, 0.3813, -0.3813) energy=-0.07163 k=( 0.3813, 0.3813, 0.3813) energy=-0.07163 k=(-0.3813, -0.3813, 0.3813) energy=-0.07162 k=(-0.3813, 0.3813, 0.3813) energy=-0.01393 k=(-0.7626, 0.0000, 0.0000) energy=-0.01393 k=( 0.0000, 0.7626, 0.0000) energy=-0.01393 k=( 0.0000, 0.0000, 0.7626) energy= 0.03976 k=(-0.3813, 0.3813, 0.3813) energy= 0.03977 k=(-0.3813, -0.3813, 0.3813) energy= 0.03977 k=( 0.3813, 0.3813, 0.3813) energy= 0.03978 k=(-0.3813, 0.3813, -0.3813) energy= 0.06856 k=( 0.0000, 0.0000, 0.7626) energy= 0.06856 k=( 0.0000, 0.7626, 0.0000) energy= 0.06856 k=(-0.7626, 0.0000, 0.0000) energy= 0.24708 k=(-0.7626, 0.0000, 0.0000) energy= 0.24708 k=( 0.0000, 0.7626, 0.0000) energy= 0.24708 k=( 0.0000, 0.0000, 0.7626) energy= 0.24708 k=( 0.0000, 0.0000, 0.7626) energy= 0.24708 k=(-0.7626, 0.0000, 0.0000) energy= 0.24708 k=( 0.0000, 0.7626, 0.0000) energy= 0.33069 k=(-0.3813, -0.3813, 0.3813) energy= 0.33069 k=(-0.3813, 0.3813, -0.3813) energy= 0.33070 k=( 0.3813, 0.3813, 0.3813) energy= 0.33070 k=(-0.3813, 0.3813, 0.3813) energy= 0.33070 k=(-0.3813, 0.3813, -0.3813) energy= 0.33071 k=(-0.3813, 0.3813, 0.3813) energy= 0.33071 k=( 0.3813, 0.3813, 0.3813) energy= 0.33071 k=(-0.3813, -0.3813, 0.3813) energy= 0.37074 k=( 0.0000, 0.0000, 0.0000) energy= 0.37075 k=( 0.0000, 0.0000, 0.0000) energy= 0.37076 k=( 0.0000, 0.0000, 0.0000) ====================================== &control prefix= "dft.sic.222", pseudo_dir = '../', outdir='.', wf_collect=.true., / &system ibrav= 2, celldm(1) =8.2392, nat= 2, ntyp= 2, ecutwfc = 200, nelec=8, nbnd=6, input_dft= "B3LYP", nosym=.true., noinv=.true., / &electrons / ATOMIC_SPECIES C 14.0 C.DF.upf Si 28.086 Si.DF.upf ATOMIC_POSITIONS C 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS automatic 2 2 2 0 0 0
