Dear researchers I have been trying to observe the effects of electric field on the bandstrcuture of multilayered TMDC materials. I have been able to calculate the effect of electric field on bandstructure of Monolayer MoS2. However I am kind of stuck at the multilayer case. The scf calculation would not converge. I am attaching the code here:
&CONTROL calculation = 'scf', restart_mode = 'from_scratch', outdir = 'D:\Quantum ESPRESSO 64-bit 5.1.2-mpich2\MoSSeAAA187EF\outdir', prefix = 'MoSSeAAA187EF', lelfield=.true., nberrycyc= 1 / &SYSTEM ibrav = 0, a = 1.87, nat = 9, ntyp = 3, occupations = 'fixed', !smearing = 'methfessel-paxton', degauss = 0.001, !nspin=2, ecutwfc = 70, !ecutrho = 160, nbnd = 50, vdw_corr='grimme-d2', !london = .true. london_s6 = 0.75 ! this is the default london_rcut = 200.00 ! this is the default !starting_magnetization=0.6, !input_dft='vdw-DF' / &ELECTRONS diagonalization='david', conv_thr = 1.0d-8, mixing_beta = 0.5, startingwfc='random', efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.01d0 / CELL_PARAMETERS 1.5 0.8660254038 0.00000 1.5 -0.8660254038 0.00000 0.0000 0.00000 25.00000 ATOMIC_SPECIES S 32.065 S.pbe-hgh.UPF Mo 95.94 Mo.pbe-sp-hgh.UPF Se 78.96 Se.pbe-hgh.UPF ATOMIC_POSITIONS (angstrom) S 0.000000000 0.000000000 2.038611513 S 0.000000000 0.000000000 5.121719265 Se 0.000000000 -0.000000000 8.874475491 Se 0.000000000 0.000000000 12.265594331 S 0.000000000 -0.000000000 16.018257986 S 0.000000000 0.000000000 19.101377884 Mo 1.870000000 0.000000000 3.580650275 Mo 1.870000000 0.000000000 10.570030193 Mo 1.870000000 0.000000000 17.559283062 K_POINTS {automatic} 8 8 1 0 0 0 Am I missing something here? I am quite new to quantum espresso. Any help would be much appreciated. Thanks in advance. Sincerely yours Kanak Datta EEE, BUET
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