Dear Sabike, In my experience of working with monolayers, I found that the number of k-points in the k-mesh in z direction aalso affects the convergence. The energy starts converging the moment I increase the number of k-points in z-direction. It also makes sense as you are using two monolayers in your model and thus requires more k-points in the z-direction.
Moreover, you can make the convergence threshold more stringent to about 1e-8 for a proper convergence. Regards Chitta Sai Pavan IIT Gandhinagar On Tue, 9 Oct 2018, 08:18 Sabike Ghasemi, <[email protected]> wrote: > dear all > i want to relax atomic coordinates and lattic constants for graphene > bilayer. but it dosen't converge. > input file is: > > > &CONTROL > title = GRAPHENEBILAYER , > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = './out' , > wfcdir = './out' , > pseudo_dir = './' , > prefix = 'GBI' , > verbosity = 'high' , > etot_conv_thr = 1.0D-4 , > forc_conv_thr = 1.0D-4 , > tstress = .true. , > tprnfor = .true. , > / > &SYSTEM > ibrav = 4, > celldm(1) = 4.648726, > celldm(3) = 9.512195384, > nat = 4, > ntyp = 1, > ecutwfc = 50 , > ecutrho = 500 , > nosym = .false. , > occupations = 'smearing' , > degauss = 0.002 , > smearing = 'gaussian' , > / > &ELECTRONS > electron_maxstep = 200, > conv_thr = 1.0D-6 , > mixing_beta = 0.3 , > diagonalization = 'david' , > / > &IONS > ion_dynamics = 'bfgs' , > / > &CELL > cell_dynamics = 'bfgs' , > cell_factor = 2.D0 , > cell_dofree = '2Dxy' , > / > ATOMIC_SPECIES > C 12.00000 C.blyp-mt.UPF > ATOMIC_POSITIONS crystal > C 0.333333330 0.666666660 0.572649573 > C 1.000000000 0.000000000 0.572649753 > C 0.666666660 0.333333330 0.427350427 > C 1.000000000 0.000000000 0.427350427 > K_POINTS automatic > 16 16 1 0 0 0 > > > best, > sabike > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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