<div dir="ltr">You should try to do a normal relaxation to see if your structure is stable. Then use the relaxed one to start vc-relax.<div><br></div><div>Duy Le</div><div>University of Central Florida </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 30, 2017 at 11:34 AM, khadije alvani <span dir="ltr"><<a href="mailto:khadijealvani@gmail.com" target="_blank">khadijealvani@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px">Dear Q-E users,</span><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px">I try to get vc-relax with setting ( using q-e 6.1):</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> </div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px">&CONTROL </div><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> calculation = 'vc-relax' , </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2597" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> restart_mode = 'from_scratch' , </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2598" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> etot_conv_thr = 1.0E-5 , </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2599" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> forc_conv_thr = 1.0D-4 , </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2600" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> outdir=</span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2601" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> pseudo_dir = </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2602" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> tprnfor = .true. </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2603" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> tstress = .true. </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2604" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> / </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2605" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> &SYSTEM </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2606" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> ibrav = 4, </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2607" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> celldm(1)=7.3509958804, </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2608" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> celldm(3)=3.8560411311, </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2609" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> nbnd =16, </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2610" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> nat =2, </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2611" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> ntyp = 2, </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2612" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> ecutwfc = 185 , </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2613" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> ecutrho = 740, </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2614" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> / </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2615" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> &ELECTRONS </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2616" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> conv_thr = 1.D-8 , </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2617" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> electron_maxstep = 5000 </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2618" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> mixing_beta = 0.7, </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2619" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px">/ </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2620" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px">&IONS </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2621" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> ion_dynamics= 'bfgs', </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2622" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> upscale = 100.d0, </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2623" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2626" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2627" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px">/ </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2628" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> &CELL </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2629" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> cell_dynamics = 'bfgs' , </span><br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2630" style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> cell_factor = 2 </span><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px"> /<br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2633">ATOMIC_SPECIES <br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2634">Zn 65.380 Zn.pbe-d-hgh.UPF <br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2635">S 32.065 S.pbe-hgh.UPF <br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2636">ATOMIC_POSITIONS (angstrom) <br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2637">Zn 0.0 2.248 7.5 <br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2638">S 1.9468251077 1.124 7.5 <br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2639">K_POINTS {automatic} <br id="m_6556668803028861106gmail-yui_3_16_0_ym19_1_1506774202844_2640">8 8 1 0 0 0 <div><br><div>but when I set 'Z=7.5 ‘ and ' cell _dofree=2Dxy ‘, the structure of the nano sheet fell apart and when I relax in 3 directions , Z direction is decreased and would be bulk structure, so the nano sheet structure will lose.</div><div>Of course it has already been done with gasp,win2k,.. .</div><div><br></div><div>I will sincerely appreciate any comment that can help me proceed with my calculations.</div><div>thank you.</div><div>with regards</div><span class="HOEnZb"><font color="#888888"><div>khadije alvani</div><div>student of university of IRAN.</div></font></span></div></div><span class="HOEnZb"><font color="#888888"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:13px">tel: <a href="tel:+98%20916%20813%204896" value="+989168134896" target="_blank">+98 916 813 4896</a></div></font></span></div>
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