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! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140218/5d782297/attachment.html
