I wish to apply electric field in Z direction to bilayers but it didnot get converge aven after 5 days....while in case of monolayer its fine... Please rectify the mistakes in the following input---------------------------------------------------------------------------------------------- &control calculation = 'relax', restart_mode = 'from_scratch', pseudo_dir= '/home/sohail/pseudo', outdir='./OUT', prefix='PdS2bAAel04', lelfield = .true., gdir = 3, etot_conv_thr = 1.0d-5, forc_conv_thr = 1.0d-4, / &system ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0, nat = 6, ntyp = 2, ecutwfc = 80, ecutrho = 400, nbnd = 40, occupations = 'fixed', / &electrons mixing_beta = 0.3, conv_thr = 1.0d-9, electron_maxstep = 900, efield_cart(1) = 0.0d0, efield_cart(2) = 0.0d0, efield_cart(3) = 0.0108d0, / &ions ion_dynamics = 'bfgs', / ATOMIC_SPECIES Pd 106.42 Pd.pbe-mt_fhi.UPF S 32.06 S.pbe-mt_fhi.UPF ATOMIC_POSITIONS angstrom Pd 0.00000000 0.00000000 0.00000000 S 1.76627922 1.01975766 1.28191684 S 1.76627922 -1.01975766 -1.28191684 Pd 0.00000000 0.00000000 6.60000000 S 1.76627922 1.01975766 7.88191684 S 1.76627922 -1.01975766 5.31808316 K_POINTS AUTOMATIC 16 16 4 0 0 0 --------------------------------------------------------------------- Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha, Saudi Arabia--------------------------------------------------------------------
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