Dear researchers I have been trying to calculate electric field effect on MoS2 monolayer. I have performed the scf calculation with electric field in z direction. I am attaching the code for scf calculation for your convenience.
My questions are: 1) If I want to perform bands calculation afterwards, should I consider the effect of electric field in bands as well? 2) If I have to incorporate electric field in bands as well, how will the k points be defined? I am generating k point from xcrysden in all my calculations so far. I have gone through example 10 in examples section, but failed to understand the k point definition section when automatic k points are not used. Could you please help me in this regard? Any help will be much appreciated. The code for scf calculation: &CONTROL calculation = 'scf', restart_mode = 'from_scratch', outdir = 'D:\Quantum ESPRESSO 64-bit 5.1.2-mpich2\MoS210\outdir', prefix = 'MoS210', lelfield=.true., nberrycyc= 1 / &SYSTEM ibrav = 0, a = 1.0, nat = 3, ntyp = 2, occupations = 'fixed', smearing = 'methfessel-paxton', degauss = 0.001, ecutwfc = 60, ecutrho = 720, nbnd = 20, / &ELECTRONS conv_thr = 1.0d-6, mixing_mode = 'local-TF', mixing_beta = 0.7, diagonalization = 'david', efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.01d0 / CELL_PARAMETERS 2.775 1.602146997 0.00000 2.775 -1.602146997 0.00000 0.0000 0.00000 18.5 ATOMIC_SPECIES Mo 95.94 Mo.pbe-spn-rrkjus_psl.0.2.UPF S 32.065 S.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS angstrom S 0.000 0.000000000 5.168043094 Mo 1.85000 0.000000000 3.583192714 S 0.000 0.000000000 1.999290292 K_POINTS {automatic} 10 10 1 0 0 0 Sincerely yours Kanak EEE, BUET
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