In your results there are 26 electrons, 13 bands below the gap. Apart from the 6 deep states, there are 7 bands in the region a few eV under the top of the valence band. In the published results, I count 14 bands in the same region. Either published bands are spin-split, or you aren't comparing bands for the same system
P. On Tue, 2014-02-18 at 00:00 -0600, life related wrote: > Hi Pwscfer, > > > I am trying to calculate band structure of WSe2 with pwscf and > compare with published result from paper "Electronic Band Structures > of Molybdenum and Tungsten Dichalcogenides by the GW > Approach"(http://pubs.acs.org/doi/abs/10.1021/jp300079d) > which use wien2k. > > > I can not figure out what need to be done to make the band structure > of WSe2. I have uploaded the inputs & outputs into public google drive > https://drive.google.com/folderview?id=0B3c9yvnT6BoBSG1MT2pZNV9uS00&usp=sharing > > , which is different from bands of WSe2 as shown in the link: > http://pubs.acs.org/action/showImage?doi=10.1021% > 2Fjp300079d&iName=master.img-003.jpg&type=master > > > pwscf relax input: > &control > calculation='relax', > restart_mode='from_scratch', > prefix='SL_MoS2', > tstress = .false., > tprnfor = .false., > nstep = 300, > etot_conv_thr = 1.0d-6, > forc_conv_thr = 4.0d-4, > pseudo_dir = './', > outdir='./', > > > / > &system > ibrav = 4, celldm(1) = 6.202080695, celldm(3) = 3.9488117, nat= 3, > ntyp= 2, > ecutwfc = 60.0, > ecutrho = 550.0, > occupations = 'smearing' > degauss = 1.0d-4, > nbnd = 30 > / > &electrons > diagonalization='david' > mixing_mode = 'local-TF' > mixing_beta = 0.5 > conv_thr = 1.0d-7 > electron_maxstep = 200 > diago_david_ndim = 8 > > > / > &ions > ion_dynamics='bfgs' > / > ATOMIC_SPECIES > W 183.84000 W.pbe-nsp-van.bin > Se 78.96000 Se.pbe-n-rrkjus_psl.0.2.UPF > > > ATOMIC_POSITIONS (angstrom) > > > W 0.000000 1.894864 3.240000 > Se 1.641000 0.947432 4.910544 > Se 1.641000 0.947432 1.569456 > > > K_POINTS automatic > 24 24 1 0 0 0 > > > Thanks for your comments and help! > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
