<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div><div></div><div><br><blockquote type="cite"><div>On Jan 7, 2025, at 9:56, jibiaoli <jibiaoli@foxmail.com> wrote:</div><br class="Apple-interchange-newline"><div><meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font face="Arial" size="2">Dear QE users,</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2">I try to optimize a surface structure with lfcpopt, but the Fermi energy does not preserve at the target level. You see, the evolution of the Fermi level below go far away from the target level (-5.9046). </font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"><div> FCP: Fermi Energy = -0.429709 Ry ( -5.846493 eV)</div><div> FCP: Fermi Energy = -0.425676 Ry ( -5.791619 eV)</div><div> FCP: Fermi Energy = -0.419958 Ry ( -5.713816 eV)</div><div> FCP: Fermi Energy = -0.422596 Ry ( -5.749711 eV)</div><div> FCP: Fermi Energy = -0.421890 Ry ( -5.740108 eV)</div><div> FCP: Fermi Energy = -0.434648 Ry ( -5.913691 eV)</div><div> FCP: Fermi Energy = -0.437764 Ry ( -5.956077 eV)</div><div> FCP: Fermi Energy = -0.435204 Ry ( -5.921251 eV)</div><div> FCP: Fermi Energy = -0.428319 Ry ( -5.827576 eV)</div><div> FCP: Fermi Energy = -0.413985 Ry ( -5.632552 eV)</div><div> FCP: Fermi Energy = -0.389863 Ry ( -5.304355 eV)</div><div> FCP: Fermi Energy = -0.353912 Ry ( -4.815216 eV)</div><div> FCP: Fermi Energy = -0.302560 Ry ( -4.116541 eV)</div><div> FCP: Fermi Energy = -0.230446 Ry ( -3.135379 eV)</div><div><br></div><div>Please tell me how should I resolve this issue. Thank you very much!</div><div><br></div><div>Sincerely</div><div><br></div><div>Jibiao Li</div></font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2">Sichuan University of Arts and Science</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"><div> &CONTROL</div><div> calculation = 'relax' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = './' ,</div><div> pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,</div><div> prefix = 'p3' ,</div><div> nstep = 399 ,</div><div> tprnfor = .TRUE.,</div><div><span style="white-space: normal;"><span style="white-space:pre"> </span> lfcp = .TRUE.,</span></div><div><br></div><div> /</div><div> &SYSTEM</div><div> ibrav = 4,</div><div> celldm(1) = 14.3006971,</div><div> celldm(3) = 4.1,</div><div> nat = 69,</div><div> ntyp = 4,</div><div> ecutwfc = 49 ,</div><div> ecutrho = 411 ,</div><div><span style="white-space: normal;"><span style="white-space:pre"> </span> nbnd = 528,</span></div><div> occupations = 'smearing' ,</div><div> degauss = 0.12D0 ,</div><div> smearing = 'methfessel-paxton' ,</div><div><span style="white-space: normal;"><span style="white-space:pre"> </span> vdw_corr = 'DFT-D3',</span></div><div><span style="white-space: normal;"><span style="white-space:pre"> </span> assume_isolated ='esm',</span></div><div><span style="white-space: normal;"><span style="white-space:pre"> </span> esm_bc='bc3',</span></div><div> /</div><div> &ELECTRONS</div><div> electron_maxstep = 299,</div><div> mixing_beta = 0.2D0 ,</div><div> diagonalization = 'david' ,</div><div> /</div><div> &IONS</div><div> ion_dynamics = 'bfgs' ,</div><div> /</div><div> &FCP</div><div> fcp_mu = -5.9046,</div><div> fcp_dynamics = 'bfgs',</div><div> fcp_conv_thr = 1.d-2,</div><div> freeze_all_atoms = .FALSE.,</div><div> /</div><div>ATOMIC_SPECIES</div><div> H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF </div><div> O 15.9990 O.pbe-n-kjpaw_psl.1.0.0.UPF </div><div> C 12.0100 C.pbe-n-kjpaw_psl.1.0.0.UPF </div><div> Cu 63.5460 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF</div><div>ATOMIC_POSITIONS angstrom</div><div>H 4.5863423310 2.6042667699 13.5121089334</div><div>O 3.9863423310 2.1042667699 13.5121089334</div><div>H 3.0063423310 2.1042667699 13.5121089334</div><div>H 3.9863423310 2.1042667699 12.1121089334</div><div>O 3.9863423310 2.1042667699 11.1421089334</div><div>H 3.0163423310 2.1042667699 11.1421089334</div><div>H -0.6163074764 -1.3008448393 11.0961879044</div><div>O -1.1627608680 -0.5752166380 11.4748764943</div><div>H -0.8996479472 0.2767625114 11.0334379024</div><div>H 0.8459721715 5.7908387093 11.3513671505</div><div>O -0.1258159082 5.7310015421 11.5373539011</div><div>H -0.5483475050 5.5461093619 10.6731898899</div><div>H 0.0798009637 5.0916869462 14.4527129834</div><div>O -0.3223990007 4.4304892012 13.8635021004</div><div>H -0.3156729804 4.8649339851 12.9568937903</div><div>H 0.5419466873 3.0886138228 13.8473470124</div><div>O 1.1770584694 2.2895585572 13.7507326909</div><div>H 1.1632297942 2.0916327843 12.7595768062</div><div>H -0.0398772345 -0.1069850986 14.4210966921</div><div>O -0.7244953612 -0.7387461997 14.1367685836</div><div>H -0.8689581009 -0.5559922485 13.1644594236</div><div>O -0.5771342410 1.8692988746 10.3611394044</div><div>C 0.6958812455 2.0638938623 10.1922157532</div><div>O 1.5163423310 2.1042667699 11.1421089334</div><div>Cu 0.0219761683 -0.0325997720 8.2123628449</div><div>Cu -2.5124390392 4.3738847631 8.2541556861</div><div>Cu 5.0364525066 -0.0189060983 8.2365639444</div><div>Cu 2.5365565031 4.3794103498 8.2353385666</div><div>Cu -1.2934833645 2.1687282804 8.3505036113</div><div>Cu 3.7931227711 2.1762654123 8.2209819338</div><div>Cu 1.2928620230 2.1951758768 8.3195302024</div><div>Cu 2.5338183249 -0.0084044786 8.2515158426</div><div>Cu 0.0093862519 4.3810576015 8.2427124129</div><div>Cu -0.0009323660 2.9001026992 6.2017666748</div><div>Cu 5.0675606971 2.9027633419 6.2025366149</div><div>Cu 1.2679190957 0.7400095119 6.1771016833</div><div>Cu -1.2535874297 5.0914069648 6.1759459698</div><div>Cu 6.3148418472 0.7375743000 6.1927574161</div><div>Cu 3.7895685800 5.0938424949 6.1647901298</div><div>Cu 3.7840063901 0.7274402581 6.1697347378</div><div>Cu 1.2654721039 5.0896927385 6.1659218246</div><div>Cu 2.5156389851 2.9070144528 6.1759815852</div><div>Cu 2.5225000000 1.4564000000 4.1191000000 0 0 0</div><div>Cu -0.0000370000 5.8255000000 4.1191000000 0 0 0</div><div>Cu 1.2612000000 3.6410000000 4.1191000000 0 0 0</div><div>Cu -1.2613000000 3.6410000000 4.1191000000 0 0 0</div><div>Cu 3.7838000000 3.6410000000 4.1191000000 0 0 0</div><div>Cu -0.0000000000 1.4564000000 4.1191000000 0 0 0</div><div>Cu -2.5225000000 5.8255000000 4.1191000000 0 0 0</div><div>Cu 5.0451000000 1.4564000000 4.1191000000 0 0 0</div><div>Cu 2.5225000000 5.8255000000 4.1191000000 0 0 0</div><div>Cu 0.0000000000 0.0000000000 2.0596000000 0 0 0</div><div>Cu -2.5225000000 4.3692000000 2.0596000000 0 0 0</div><div>Cu 5.0451000000 0.0000000000 2.0596000000 0 0 0</div><div>Cu 2.5225000000 4.3692000000 2.0596000000 0 0 0</div><div>Cu -1.2613000000 2.1846000000 2.0596000000 0 0 0</div><div>Cu 3.7838000000 2.1846000000 2.0596000000 0 0 0</div><div>Cu 1.2613000000 2.1846000000 2.0596000000 0 0 0</div><div>Cu 2.5225000000 0.0000000000 2.0596000000 0 0 0</div><div>Cu -0.0000370000 4.3692000000 2.0596000000 0 0 0</div><div>Cu 0.0000000000 2.9127000000 0.0000000000 0 0 0</div><div>Cu 5.0451000000 2.9127000000 0.0000000000 0 0 0</div><div>Cu 1.2613000000 0.7281900000 0.0000000000 0 0 0</div><div>Cu -1.2613000000 5.0974000000 0.0000000000 0 0 0</div><div>Cu 6.3063000000 0.7281900000 0.0000000000 0 0 0</div><div>Cu 3.7838000000 5.0974000000 0.0000000000 0 0 0</div><div>Cu 3.7838000000 0.7281900000 0.0000000000 0 0 0</div><div>Cu 1.2613000000 5.0974000000 0.0000000000 0 0 0</div><div>Cu 2.5226000000 2.9127000000 0.0000000000 0 0 0</div><div>K_POINTS automatic </div><div> 4 4 1 0 0 0 </div><div><br></div></font></div><div><div style="font-size: 14px; font-family: Verdana;"><a class="xm_write_card" id="in_alias" style="white-space: normal; display: inline-block; text-decoration: none !important;font-family: -apple-system,BlinkMacSystemFont,PingFang SC,Microsoft YaHei;" href="https://wx.mail.qq.com/home/index?t=readmail_businesscard_midpage&nocheck=true&name=jibiaoli&icon=https%3A%2F%2Fwx.mail.qq.com%2Finfo%2Fget_mailhead_icon%3Fkey%3DMHOmxBzu%252B1N8edwI1alykJTnrq6xRmX0H%252FYS%252BvBxcP%252Fz&mail=jibiaoli%40foxmail.com&code=4UKjY-rAT0aV1rdQzi7cqobw1B_mi4N585I9WFUsmaeb6AEWNn50HYNdqEwbBEg7coMFiTmRGfFofWwX7E-xXpLtKRoNotEk3oBw-tUa-6s" target="_blank"><br></a></div></div>_______________________________________________________________________________<br>The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate 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