Dear all, I would like to learn how to set up calculations of field-effect configuration in quantum espresso. I read the paper "T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014)." and started with graphene as an example. The input file is as follows. During the scf calculation, there are a lot of warnings like " c_bands: 1 eigenvalues not converged". And the calculation could not get converged after 800 iterations, could anyone help me with the input file? Thanks in advance!
Best regards, Bin ======================================================================== &CONTROL calculation = 'scf' etot_conv_thr = 2.0000000000d-05 forc_conv_thr = 1.0000000000d-04 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' tprnfor = .true. tstress = .true. gate = .true. dipfield = .true. tefield = .true. verbosity = 'high' / &SYSTEM degauss = 0.02 ecutrho = 500 ecutwfc = 45 ibrav = 0 nat = 2 ntyp = 1 occupations = 'smearing' smearing = 'cold' tot_charge = -0.2 zgate = 0.1 block = .true. block_1 = 0.13 block_2 = 0.23 block_height = 2.5 edir = 3 emaxpos = 0.005 eopreg = 0.01 / &ELECTRONS conv_thr = 1.0000000000d-9 electron_maxstep = 800 mixing_beta = 0.4 mixing_mode = 'local-TF' / ATOMIC_SPECIES C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal C 0.0000000000 0.0000000000 0.3500000000 C 0.3333333000 0.6666667000 0.3500000000 K_POINTS automatic 65 65 1 0 0 0 CELL_PARAMETERS angstrom 2.4638000000 0.0000000000 0.0000000000 -1.2319000000 2.1336508000 0.0000000000 0.0000000000 0.0000000000 35.0000000000 ======================================================================================
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