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<p>Thank you for your email! I did forget to add it. But after I added it, the calculation was still unable to switch on the environment function. The executable line in my script is like this:</p>
<p><br>
</p>
<p><span>mpirun -n 16 $BIN_DIR/pw.x --environ < LiCoO2.relax.in > LiCoO2.relax.out</span><br>
</p>
<p><span><br>
</span></p>
<p><span style="font-size: 12pt;">I also tried other ways like:</span><br>
</p>
<p><span style="font-size: 12pt;"><span>mpirun -n 16 $BIN_DIR/pw.x -environ < LiCoO2.relax.in > LiCoO2.relax.out</span><br>
</span></p>
<p><span style="font-size: 12pt;"><span>mpirun -n 16 $BIN_DIR/pw.x --environ environ.in < LiCoO2.relax.in > LiCoO2.relax.out</span><br>
</span></p>
<p><span style="font-size: 12pt;"><span>mpirun -n 16 $BIN_DIR/pw.x -environ <span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">
environ.in </span>< LiCoO2.relax.in > LiCoO2.relax.out</span><br>
</span></p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<p><span style="font-size: 12pt;">However, none of them worked for my slabz-water calculation. I wonder if it's because the solvent model function wasn't installed at all. But then I found that if I use those choices for isolated clusters, the environ can be
switched on:</span></p>
<p><span style="font-size: 12pt;"><span><span>assume_isolated = '</span>makov-payne' or '<span>martyna-tuckerman'</span></span><br>
</span></p>
<p><br>
</p>
<p>But if it is <span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">assume_isolated = 'pcc</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">',
it still couldn't switch on the environ.</span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Is there anything I need to add to the executable line?</span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Thank you,</span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Xu Huang</span></p>
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<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>Sent:</b> Tuesday, November 1, 2016 3:14:18 PM<br>
<b>To:</b> huangxu1706@sina.com; PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] Solvent model did not switch on</font>
<div> </div>
</div>
<div>
<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>
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
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