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
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