<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Good morning to everyone <div class="">I am performing this calculation on a monoclinic system: <span style="font-family: Menlo; font-size: 11px;" class="">Symmetry information:</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Monoclinic crystal system.</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Space group number     : 15</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Hall symbol            : -I 2ya</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Hermann-Mauguin symbol : I12/a1</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Symmetry equivalent sites:</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">   1         x,        y,        z</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">   2        -x,       -y,       -z</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">   3    -x+1/2,        y,       -z</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">   4     x+1/2,       -y,        z</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Lattice parameters:</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">          a           b           c </span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 23.8688000  11.1968000   7.8252000 </span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">      alpha        beta       gamma </span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 90.0000000  95.4750000  90.0000000 </span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Bravais lattice vectors :</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">  1.0000000   0.0000000   0.0000000 </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">  0.0000000   0.4690977   0.0000000 </span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">  0.4843601   0.2345489   0.1631733</span></div></span></div><div class=""> in which the number of atom is 72 but in my pw.x output I found 80 atoms.</div><div class="">this is my input:</div><div class=""><span style="font-family: Menlo; font-size: 11px;" class=""><br class=""></span></div><div class=""><span style="font-family: Menlo; font-size: 11px;" class="">&control</span></div><div class="">
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">    calculation='relax'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">    pseudo_dir='/Users/lorenzodona/Downloads/espresso-5.4.0/pseudo/'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">    verbosity= high,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">/</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> &system</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">    a= 23.8688, b= 11.1968, c= 7.8252, cosab= 0.417083157, space_group = 15,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">    nat=  20, ntyp= 4,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">    ecutwfc =15.0,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">    rhombohedral= .false.</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">/</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> &electrons</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">    diagonalization='david'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">    mixing_beta = 0.7</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">    conv_thr= 1.0e-7</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">/</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> &ions</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ion_dynamics='bfgs'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> /</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">ATOMIC_SPECIES</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Zr 91.224 Zr.pbe-mt_fhi.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C 12.010 C.pbe-mt_fhi.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">O 16.00  O.pbe-mt_fhi.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">H 1.00   H.pbe-mt_fhi.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">ATOMIC_POSITIONS crystal_sg</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Zr      0.8055700   0.2260400   0.1404400</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">O       0.7837400   0.2764700   0.3778600</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">O       0.7887800   0.0352700   0.0965300</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">O       0.8863700   0.2930100   0.0648300</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">O       0.7894200   0.4193200   0.0923400</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">O       0.8721000   0.1295600  -0.7030000</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C       0.8994700   0.1401400   0.4427600</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C       0.9514400   0.0679000   0.4731700</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C       0.9682300  -0.0035900   0.3401200</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C       0.0168300  -0.0717400   0.3668600</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C      -0.2965000  -0.2104000  -0.0790000</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C      -0.7034500  -0.6656900   0.0788000</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">H       0.9426100  -0.0042000   0.2174500</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">H       0.0307000   0.8716500   0.2661000</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">H       0.3320300   0.3845300   0.1396500</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">H       0.6681300   0.8400300   0.8596200</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C       0.7500000   0.4711800   0.0000000</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C       0.7500000   0.9838200   0.0000000</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C       0.7500000   0.8516100   0.0000000</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C       0.7500000   0.6036500   0.0000000</span></p><div class=""><br class=""></div></div><div class="">Can you tell me where I am making a mistake??</div><div class="">thanks a lot </div><div class="">dearly </div><div class="">lorenzo</div></body></html>