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Dear all,</div>
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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<span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;"> the calculation could not get converged after 800 iterations, could anyone help me with
the input file? Thanks in advance!</span></div>
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Best regards,</div>
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Bin</div>
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========================================================================</div>
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<span>&CONTROL<br>
</span>
<div> calculation = 'scf'<br>
</div>
<div> etot_conv_thr = 2.0000000000d-05<br>
</div>
<div> forc_conv_thr = 1.0000000000d-04<br>
</div>
<div> outdir = './out/'<br>
</div>
<div> prefix = 'aiida'<br>
</div>
<div> pseudo_dir = './pseudo/'<br>
</div>
<div> tprnfor = .true.<br>
</div>
<div> tstress = .true.<br>
</div>
<div> gate = .true.<br>
</div>
<div> dipfield = .true.<br>
</div>
<div> tefield = .true.<br>
</div>
<div> verbosity = 'high'<br>
</div>
<div>/<br>
</div>
<div>&SYSTEM<br>
</div>
<div> degauss = 0.02<br>
</div>
<div> ecutrho = 500<br>
</div>
<div> ecutwfc = 45<br>
</div>
<div> ibrav = 0<br>
</div>
<div> nat = 2<br>
</div>
<div> ntyp = 1<br>
</div>
<div> occupations = 'smearing'<br>
</div>
<div> smearing = 'cold'<br>
</div>
<div> tot_charge = -0.2<br>
</div>
<div> zgate = 0.1<br>
</div>
<div> block = .true.<br>
</div>
<div> block_1 = 0.13<br>
</div>
<div> block_2 = 0.23<br>
</div>
<div> block_height = 2.5<br>
</div>
<div> edir = 3<br>
</div>
<div> emaxpos = 0.005<br>
</div>
<div> eopreg = 0.01<br>
</div>
<div>/<br>
</div>
<div>&ELECTRONS<br>
</div>
<div> conv_thr = 1.0000000000d-9<br>
</div>
<div> electron_maxstep = 800<br>
</div>
<div> mixing_beta = 0.4<br>
</div>
<div> mixing_mode = 'local-TF'<br>
</div>
<div>/<br>
</div>
<div>ATOMIC_SPECIES<br>
</div>
<div>C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
</div>
<div>ATOMIC_POSITIONS crystal<br>
</div>
<div>C 0.0000000000 0.0000000000 0.3500000000<br>
</div>
<div>C 0.3333333000 0.6666667000 0.3500000000<br>
</div>
<div>K_POINTS automatic<br>
</div>
<div>65 65 1 0 0 0<br>
</div>
<div>CELL_PARAMETERS angstrom<br>
</div>
<div> 2.4638000000 0.0000000000 0.0000000000<br>
</div>
<div> -1.2319000000 2.1336508000 0.0000000000<br>
</div>
<div> 0.0000000000 0.0000000000 35.0000000000<br>
</div>
<span></span>======================================================================================</div>
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