<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div><br data-mce-bogus="1"></div><div data-marker="__QUOTED_TEXT__"><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div style="color: #000000; font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-style: initial; text-decoration-color: initial;"><span style="font-size: 12pt;">Dear users;</span><br></div><div style="color: #000000; font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-style: initial; text-decoration-color: initial;"><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000;"><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000;"><div>I have faced a tricky problem to construction of CoFe2O4 input file, in the following input, When I open the structure with Xcrysden, there are no oxygen in it.</div><div>I'll appreciate any helps in this problem. Indeed, if anyone has the correct structure, I'm grateful to give it to me.</div><br><br>&CONTROL<br> <span> </span>calculation = 'scf' ,<br> <span> </span>restart_mode = 'from_scratch' ,<br> <span> </span>etot_conv_thr = 1.0E-8 ,<span> </span><br> <span> </span>forc_conv_thr = 1.0D-8 ,<br> <span> </span>outdir='/home/asa/Desktop/drgerami/out',<br> <span> </span>pseudo_dir = '/home/asa/Desktop/drgerami/pp', <span> </span><br> <span> </span>wf_collect=.true. <span> </span><br> <span> </span>tprnfor = .true.<br> <span> </span>tstress = .true.<br> <span> </span>verbosity= 'low',<br> <span> </span><br> /<br> &SYSTEM<br> <span> </span>ibrav = 1,<br> <span> </span>celldm(1) =15.86667684,<br> <span> </span>nbnd = 400,<br> <span> </span>nat = 56,<br> <span> </span>ntyp = 3,<br> <span> </span>ecutwfc = 40 ,<br> <span> </span>ecutrho = 400, <span> </span><br> <span> </span>occupations = 'smearing' ,<br> <span> </span>degauss= 0.01 ,<br> <span> </span>smearing= 'gaussian',<br><br> /<br> &ELECTRONS<br> <span> </span>mixing_beta = 0.7<br> <span> </span>conv_thr = 1.D-8 ,<br> /<br>&IONS<br> <span> </span>ion_dynamics= 'bfgs'<br> <span> </span><br>/<br> &CELL<br> <span> </span>cell_dynamics = 'bfgs' ,<br> <span> </span>cell_factor = 2<br> /<br>ATOMIC_SPECIES<br>Co 58.933 Co.pbe-spn-rrkjus_psl.0.3.1.UPF<br>Fe 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF<br>O 15.999 O.pbe-n-rrkjus_psl.0.1.UPF<br>ATOMIC_POSITIONS (angstrom)<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT443_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:0.0000000 0.0000000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">0.0000000 0.0000000</a></span> <span> </span>0.0000000<br>Fe <span> </span><span class="Object" id="OBJ_PREFIX_DWT444_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:5.2187500 5.2187500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">5.2187500 5.2187500</a></span> <span> </span>5.2187500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT445_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:3.2314500 3.2314500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">3.2314500 3.2314500</a></span> <span> </span>3.2314500<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT446_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:0.0000000 2.0875000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">0.0000000 2.0875000</a></span> <span> </span>2.0875000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT447_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:6.2625000 2.0875000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">6.2625000 2.0875000</a></span> <span> </span>4.1750000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT448_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:6.2625000 0.0000000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">6.2625000 0.0000000</a></span> <span> </span>6.2625000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT449_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:4.1750000 6.2625000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">4.1750000 6.2625000</a></span> <span> </span>2.0875000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT450_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:2.0875000 6.2625000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">2.0875000 6.2625000</a></span> <span> </span>4.1750000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT451_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:2.0875000 4.1750000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">2.0875000 4.1750000</a></span> <span> </span>6.2625000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT452_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:0.0000000 4.1750000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">0.0000000 4.1750000</a></span> <span> </span>4.1750000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT453_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:2.0875000 2.0875000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">2.0875000 2.0875000</a></span> <span> </span>0.0000000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT454_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:2.0875000 0.0000000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">2.0875000 0.0000000</a></span> <span> </span>2.0875000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT455_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:4.1750000 2.0875000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">4.1750000 2.0875000</a></span> <span> </span>6.2625000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT456_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:0.0000000 6.2625000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">0.0000000 6.2625000</a></span> <span> </span>6.2625000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT457_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:6.2625000 4.1750000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">6.2625000 4.1750000</a></span> <span> </span>2.0875000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT458_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:6.2625000 6.2625000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">6.2625000 6.2625000</a></span> <span> </span>0.0000000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT459_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:4.1750000 0.0000000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">4.1750000 0.0000000</a></span> <span> </span>4.1750000<br>Co <span> </span><span class="Object" id="OBJ_PREFIX_DWT460_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:4.1750000 4.1750000" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">4.1750000 4.1750000</a></span> <span> </span>0.0000000<br>Fe <span> </span><span class="Object" id="OBJ_PREFIX_DWT461_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:3.1312500 7.3062500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">3.1312500 7.3062500</a></span> <span> </span>7.3062500<br>Fe <span> </span><span class="Object" id="OBJ_PREFIX_DWT462_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:1.0437500 5.2187500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">1.0437500 5.2187500</a></span> <span> </span>1.0437500<br>Fe <span> </span><span class="Object" id="OBJ_PREFIX_DWT463_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:3.1312500 3.1312500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">3.1312500 3.1312500</a></span> <span> </span>3.1312500<br>Fe <span> </span><span class="Object" id="OBJ_PREFIX_DWT464_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:1.0437500 1.0437500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">1.0437500 1.0437500</a></span> <span> </span>5.2187500<br>Fe <span> </span><span class="Object" id="OBJ_PREFIX_DWT465_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:7.3062500 3.1312500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">7.3062500 3.1312500</a></span> <span> </span>7.3062500<br>Fe <span> </span><span class="Object" id="OBJ_PREFIX_DWT466_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:5.2187500 1.0437500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">5.2187500 1.0437500</a></span> <span> </span>1.0437500<br>Fe <span> </span><span class="Object" id="OBJ_PREFIX_DWT467_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:7.3062500 7.3062500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">7.3062500 7.3062500</a></span> <span> </span>3.1312500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT468_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:5.1185500 5.3189500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">5.1185500 5.3189500</a></span> <span> </span>5.3189500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT469_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:3.0310500 7.2060500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">3.0310500 7.2060500</a></span> <span> </span>7.4064500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT470_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:1.1439500 5.1185500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">1.1439500 5.1185500</a></span> <span> </span>1.1439500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT471_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:3.2314500 7.2060500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">3.2314500 7.2060500</a></span> <span> </span>7.2060500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT472_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:1.1439500 5.3189500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">1.1439500 5.3189500</a></span> <span> </span>0.9435500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT473_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:3.0310500 3.2314500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">3.0310500 3.2314500</a></span> <span> </span>3.0310500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT474_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:5.1185500 5.1185500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">5.1185500 5.1185500</a></span> <span> </span>5.1185500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT475_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:7.4064500 3.0310500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">7.4064500 3.0310500</a></span> <span> </span>7.2060500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT476_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:5.3189500 1.1439500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">5.3189500 1.1439500</a></span> <span> </span>0.9435500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT477_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:7.2060500 7.4064500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">7.2060500 7.4064500</a></span> <span> </span>3.0310500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT478_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:5.1185500 0.9435500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">5.1185500 0.9435500</a></span> <span> </span>0.9435500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT479_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:7.2060500 7.2060500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">7.2060500 7.2060500</a></span> <span> </span>3.2314500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT480_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:5.3189500 5.1185500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">5.3189500 5.1185500</a></span> <span> </span>5.3189500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT481_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:0.9435500 5.3189500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">0.9435500 5.3189500</a></span> <span> </span>1.1439500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT482_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:3.2314500 3.0310500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">3.2314500 3.0310500</a></span> <span> </span>3.0310500<br>O <span> </span><span class="Object-active" id="OBJ_PREFIX_DWT483_com_zimbra_phone" style="color: darkgreen; text-decoration: underline;"><a href="callto:7.2060500 3.2314500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">7.2060500 3.2314500</a></span> <span> </span>7.2060500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT484_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:5.1185500 1.1439500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">5.1185500 1.1439500</a></span> <span> </span>1.1439500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT485_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:7.2060500 3.0310500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">7.2060500 3.0310500</a></span> <span> </span>7.4064500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT486_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:1.1439500 0.9435500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">1.1439500 0.9435500</a></span> <span> </span>5.3189500<br>O <span> </span><span class="Object-active" id="OBJ_PREFIX_DWT487_com_zimbra_phone" style="color: darkgreen; text-decoration: underline;"><a href="callto:3.2314500 7.4064500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">3.2314500 7.4064500</a></span> <span> </span>7.4064500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT488_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:1.1439500 1.1439500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">1.1439500 1.1439500</a></span> <span> </span>5.1185500<br>O <span> </span><span class="Object-active" id="OBJ_PREFIX_DWT489_com_zimbra_phone" style="color: darkgreen; text-decoration: underline;"><a href="callto:3.0310500 3.0310500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">3.0310500 3.0310500</a></span> <span> </span>3.2314500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT490_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:3.0310500 7.4064500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">3.0310500 7.4064500</a></span> <span> </span>7.2060500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT491_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:7.4064500 7.2060500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">7.4064500 7.2060500</a></span> <span> </span>3.0310500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT492_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:5.3189500 5.3189500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">5.3189500 5.3189500</a></span> <span> </span>5.1185500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT493_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:5.3189500 0.9435500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">5.3189500 0.9435500</a></span> <span> </span>1.1439500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT494_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:0.9435500 1.1439500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">0.9435500 1.1439500</a></span> <span> </span>5.3189500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT495_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:7.4064500 3.2314500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">7.4064500 3.2314500</a></span> <span> </span>7.4064500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT496_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:0.9435500 5.1185500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">0.9435500 5.1185500</a></span> <span> </span>0.9435500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT497_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:0.9435500 0.9435500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">0.9435500 0.9435500</a></span> <span> </span>5.1185500<br>O <span> </span><span class="Object" id="OBJ_PREFIX_DWT498_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:7.4064500 7.4064500" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">7.4064500 7.4064500</a></span> <span> </span>3.2314500<br>K_POINTS {automatic}<br><span class="Object" id="OBJ_PREFIX_DWT499_com_zimbra_phone" style="color: #005a95; text-decoration: none; cursor: pointer;"><a href="callto:6 6 6 0 0 0" style="color: #005a95; text-decoration: none; cursor: pointer;" target="_blank">6 6 6 0 0 0</a></span> </div><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000;"><br><div>best regards,</div><div>Hamed Asadi,</div><div>KN Toosi university of Technology, Faculty of physics</div></div></div></div></div></div></div><br></div></div></body></html>