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<div><span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;">Dear QE community,</span></div>
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<p><br>
I have a question regarding using of continuum solvation model using ENVIRON with pw.x.<br>
I am just running a relaxation simulation for an approximately large hydrocarbon (15 atoms) on a metallic surface. I did this before in a vacuum. I am now wondering by using the ENVIRON, does the dipole correction still work (<span style="font-size:12pt">tefield
= .true., </span><span style="font-size:12pt"> dipfield = .true.)? </span><span style="font-size:12pt">or just the implemented PBC correction in ENVIRON (PCC) is enough (<span>pbc_correction = 'parabolic') and no need for any dipole correction</span>?
shall I consider any other correction for 2D system by using ENVIRON?</span><br>
<br>
Many thanks,</p>
<p>Sahar Rabet</p>
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Technische Universität Braunschweig</div>
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Institut für Thermodynamik</div>
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Deutschland / Germany</div>
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p.s. following is the input file that I am using.<br>
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<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">&ENVIRON</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> !</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> verbose = 0</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> env_surface_tension = 11.5</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> env_electrostatic = .true.</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> env_pressure = 0.0</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> environ_thr = 0.1</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> env_static_permittivity = 5.7</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> env_external_charges = 2</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> !</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">/</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">&BOUNDARY</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> !</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> rhomax = 0.005</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> rhomin = 0.0001</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> solvent_mode = 'full'</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> !</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">/</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">&ELECTROSTATIC</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> !</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> pbc_dim = 2</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> solver = 'cg'</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> pbc_correction = 'parabolic'</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> mix = 0.5</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> pbc_axis = 3</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> tol = 1D-11</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> auxiliary = 'none'</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> !</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">/</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">EXTERNAL_CHARGES (bohr)</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> 2 0 0 17.1178 0.5 2 3 </span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> 2 0 0 -8.3808 0.5 2 3 </span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">------------------------------</span><wbr style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"><span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">-----</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">&CONTROL</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> calculation = 'relax'</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> prefix = 'tmp',</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> pseudo_dir ='',</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> outdir = "./"</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> restart_mode = "from_scratch"</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> tprnfor=.true</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> disk_io='low',</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> tefield = .true.,</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> dipfield = .true.</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> /</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> &SYSTEM</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> ibrav = 0,</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> nat=90</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> ntyp=4</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> vdw_corr = 'DFT-D3'</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> occupations = "smearing",</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> smearing = "gaussian",</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> degauss = 0.01,</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> emaxpos = 0.80</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> eopreg = 0.01</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> edir = 3</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> ecutwfc = 50.0 </span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> ecutrho = 400.0</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> tot_charge = -4.0</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> /</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> &ELECTRONS</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> mixing_beta=0.1,</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> conv_thr=1e-06,</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> mixing_mode = 'local-TF'</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> electron_maxstep = 500</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> /</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> &IONS</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> ion_dynamics="bfgs",</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> /</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">ATOMIC_SPECIES</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">Cu 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">CELL_PARAMETERS {angstrom}</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">12.69256670000000 0.00000000000000 0.00000000000000</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">0.00000000000000 12.69256670000000 0.00000000000000</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">0.00000000000000 0.00000000000000 33.59000000000000</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">K_POINTS {automatic}</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small"> 3 3 1 0 0 0</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<span style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">ATOMIC_POSITIONS {angstrom}</span><br style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small">
<br>
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