<div dir="ltr">"pw.x --environ"?<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 1, 2016 at 5:02 PM, <span dir="ltr"><<a href="mailto:huangxu1706@sina.com" target="_blank">huangxu1706@sina.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div> Dear all,</div><div><br></div><div>I'm using QE-5.4.0 solvent model for the LiCoO2 surface simulation under water background. The structural optimization and <a href="http://environ.in" target="_blank">environ.in</a> are both listed below. The surface slab is packed along z-direction, so I put assume_isolated = 'slabz'. However, I found that the output seemed didn't recognize the environ parameters at all and the output file is just a relaxation without environ function. And there is no error message about the environ, either. Do you know what's wrong with my input files? Is there any other parameter I should add to switch on this function?</div><div><br></div><div>Thank you,</div><div>Xu Huang</div><div><br></div><div>------------------------------<wbr>-----------</div><div>1. Relaxation input-> <a href="http://LiCoO2.relax.in" target="_blank">LiCoO2.relax.in</a></div><div>------------------------------<wbr>-----------</div><div><div>&CONTROL</div><div> calculation = 'relax',</div><div> pseudo_dir = '/home1/04482/tg837818/pwf/',</div><div> prefix = 'LiCoO2',</div><div> outdir = './temp',</div><div>! restart_mode = 'restart',</div><div>/</div></div><div><div>&SYSTEM</div><div> ibrav = 4,</div><div> celldm(1) = 5.366161805,</div><div> celldm(3) = 12.00000000,</div><div> nat = 11,</div><div> ntyp = 3,</div><div> ecutwfc = 40,</div><div> ecutrho = 320,</div><div> occupations = 'smearing',</div><div> smearing = 'mv',</div><div> degauss = 0.02,</div><div> nspin = 2,</div><div> starting_magnetization(2) = 0.01,</div><div> lda_plus_u = .true.,</div><div> Hubbard_U(1) = 4.91,</div><div> Hubbard_U(2) = 1.0d-10,</div><div> assume_isolated = 'slabz'</div><div>/</div><div>&ELECTRONS</div><div> electron_maxstep = 100,</div><div> diagonalization = 'david',</div><div> conv_thr = 3.0d-7,</div><div> mixing_beta = 0.2,</div><div>/</div><div>&IONS</div><div>/</div><div>ATOMIC_SPECIES</div><div> Co 1.00 Co.pbe-nd-rrkjus.UPF</div><div> O 1.00 O.pbe-rrkjus.UPF</div><div> Li 1.00 Li.pbe-s-van_ak.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>O -0.333333333 -0.666666667 -0.163633536</div><div>Co -0.666666667 -0.333333333 -0.138069939</div><div>O 0.000000000 0.000000000 -0.107235071</div><div>Li -0.333333333 -0.666666667 -0.068185624</div><div>O -0.666666667 -0.333333333 -0.029980859</div><div>Co 0.000000000 0.000000000 0.000000000</div><div>O 0.666666667 0.333333333 0.029980859</div><div>Li 0.333333333 0.666666667 0.068185624</div><div>O -0.000000000 -0.000000000 0.107235071</div><div>Co 0.666666667 0.333333333 0.138069939</div><div>O 0.333333333 0.666666667 0.163633536</div><div>K_POINTS {automatic}</div><div> 8 8 1 1 1 1</div></div><div><br></div><div>------------------------------<wbr>-----------</div><div>2. Environment input-> <a href="http://environ.in" target="_blank">environ.in</a></div><div>------------------------------<wbr>-----------</div><div><div>&ENVIRON</div><div> verbose = 0</div><div> environ_thr = 1.0d-1</div><div> environ_type = 'input'</div><div> eps_mode='full'</div><div> tolrhopol = 5.0d-13</div><div> mixrhopol = 0.6</div><div> env_static_permittivity = 80</div><div> env_surface_tension = 0.d0</div><div> env_pressure = 0.d0</div><div>/</div></div><div><br></div><div><br></div><br>______________________________<wbr>_________________<br>
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