It is not clear how and to what extend your band structure differs from shat you expect. However, one issue I can see is that if you want to study MONOLAYER WSe2, you should be aware of the fact that the vacuum space, separating the periodic replicas along your z direction should be large enough to prevent them from interacting (otherwise, you are considering a periodic crystal also along that direction). Currently, as far as I can see such vacuum is < 5A, definitely too small to simulate a monolayer. Additionally, you also include vdw_corr, usually introduced to better describe inter-layer interaction, whereas you are claiming that you want to study a system composed by a single layer. Also, I think that you don’t need to use the variable esm_bc just to calculate the properties of a monolayer.
Giovanni > On 1 Mar 2017, at 14:01, Anindya Bose <[email protected]> wrote: > > Dear Sir, > > &CONTROL > calculation='nscf', > outdir='monolayer WSe2', > prefix='calc', > pseudo_dir='/home/anindya/Desktop/pseudopotentials', > verbosity='low', > disk_io='high', > wf_collect=.true., > etot_conv_thr=1d-02, > forc_conv_thr=1d-02, > / > > &SYSTEM > noncolin=.true., > lspinorb=.true., > ibrav=0, > celldm(1)=6.2020811408d0, celldm(3)=4.3566118221d0, > nat=3, > ntyp=2, > ecutwfc=40.0d0, > nbnd=200, > vdw_corr='Grimme-D2', > starting_magnetization=0.05, > force_symmorphic=.true., > input_dft='PBE', > esm_bc='bc1', > no_t_rev=.false., > / > > &ELECTRONS > diagonalization='david', > conv_thr=1d-08, > mixing_mode='plain', > mixing_beta=0.700d0, > / > > &ions > ion_dynamics ='bfgs', > / > > &cell > cell_dynamics ='bfgs', > cell_factor=15, > / > > ATOMIC_SPECIES > Se 78.960000d0 Se_ONCV_PBE-1.0_nr.oncvpsp.upf > W 183.840000d0 W_ONCV_PBE-1.1_nr.oncvpsp.upf > > CELL_PARAMETERS (alat= 6.20208114) > 1.008112278 0.000000000 0.000000000 > -0.504056139 0.873050842 0.000000000 > 0.000000000 0.000000000 2.445357065 > > ATOMIC_POSITIONS {alat} > W 0.504056139 0.291016947 1.222674975 > Se 0.504056139 -0.291016947 0.699051439 > Se 0.504056139 -0.291016947 1.746298512 > > > K_POINTS {crystal_b} > 4 > # Gamma-K-M-Gamma > 0 0 0 20 !G > 0.33 0.33 0 20 !K > 0.5 0 0 20 !M > 0 0 0 20 !G > > I am not getting the WSe2 monolayer band structure, can you please help me in > this regard. > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
