Dear community, I am unable to obtain the square root energy dependency of the bulk Silicon conduction band DOS, despite using a fine k grid (100x100x100).
I expect the DOS near conduction band edge (below the second conduction band of silicon) has a square root dependence with energy. I plotted out the (DOS)^2 vs energy I obtained here: http://imgur.com/a/Wu07z As you can see, (DOS)^2 vs. energy is not linear, meaning DOS is not having a square root dependence with energy. Is this an known problem or am I doing something wrong? Here is the nscf calculation input deck: ------- &control prefix='silicon', pseudo_dir='../pseudo/' outdir = './results', tstress=.false., tprnfor=.false., calculation = 'nscf', verbosity='high', / &system ibrav= 2, celldm(1) =10.2623466921, nat= 2, ntyp= 1, ecutwfc = 30.0, ecutrho=300.0, input_dft='PBE', nbnd = 8, / &electrons diagonalization = 'david', conv_thr = 1d-08, mixing_mode = 'plain', mixing_beta = 0.7, / ATOMIC_SPECIES Si 28.086 Si.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS automatic 100 100 100 0 0 0 ------- Thanks! Xufeng
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