<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Hamed Asadi,<div class=""><br class=""></div><div class="">I just made CoFe2O4 Structure using materials square(<a href="http://www.matsq.com/" class="">http://www.matsq.com</a>) crystal builder</div><div class=""><br class=""></div><div class="">Built structure and input script are as follows,</div><div class=""><br class=""></div><div class="">(Please check them before use)</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">1) Atomic positions (attached cif file)</div><div class=""><br class=""></div><div class=""></div><attachment id="<CBA6A9CC-BD22-45A9-9CCE-AB08A1F53324>" title="Co8Fe16O32.cif" type="" role="button" aria-label="Co8Fe16O32.cif" class="Apple-web-attachment"></attachment><div class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">2) Input script for pw.x (this script is automatically generated, so it is safe to modify this script before submit)</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div class="">&CONTROL</div><div class="">calculation = 'scf'</div><div class="">nstep = 1</div><div class="">prefix = 'VLAB'</div><div class="">outdir = './output/'</div><div class=""><br class=""></div><div class="">pseudo_dir = "./"</div><div class="">/</div><div class="">&SYSTEM</div><div class="">ecutwfc = 44.0991708</div><div class="">ecutrho = 176.3966832</div><div class="">occupations = 'smearing'</div><div class="">lda_plus_u = .FALSE.</div><div class="">nat = 56</div><div class="">ntyp = 3</div><div class="">ibrav = 0</div><div class="">degauss = 0.01</div><div class="">Hubbard_U(1) = 0</div><div class="">Hubbard_U(2) = 0</div><div class="">Hubbard_U(3) = 0</div><div class=""><br class=""></div><div class="">/</div><div class="">&ELECTRONS</div><div class="">mixing_mode = 'plain'</div><div class="">mixing_beta = 0.3</div><div class="">scf_must_converge = .FALSE.</div><div class="">electron_maxstep = 200</div><div class=""><br class=""></div><div class="">/</div><div class="">&IONS</div><div class=""><br class=""></div><div class="">/</div><div class="">&CELL</div><div class=""><br class=""></div><div class="">/</div><div class="">K_POINTS {automatic}</div><div class="">3 3 1 0 0 0 </div><div class=""><br class=""></div><div class="">ATOMIC_SPECIES</div><div class="">Co 58.933195 Co.UPF</div><div class="">Fe 55.845 Fe.UPF</div><div class="">O 15.9994 O.UPF</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">CELL_PARAMETERS {angstrom}</div><div class="">8.35 0 0</div><div class="">0 8.35 0</div><div class="">0 0 8.35</div><div class=""><br class=""></div><div class="">ATOMIC_POSITIONS {angstrom}</div><div class="">Co 0 0 0</div><div class="">Co 0 4.175 4.175</div><div class="">Co 4.175 4.175 0</div><div class="">Co 4.175 0 4.175</div><div class="">Co 6.262499999999999 2.0875 6.262499999999999</div><div class="">Co 2.0875 2.0875 2.0875</div><div class="">Co 2.0875 6.262499999999999 6.262499999999999</div><div class="">Co 6.262499999999999 6.262499999999999 2.0875</div><div class="">Fe 5.21875 5.21875 5.21875</div><div class="">Fe 3.1312499999999996 7.3062499999999995 1.04375</div><div class="">Fe 7.3062499999999995 1.04375 3.1312499999999996</div><div class="">Fe 1.04375 3.1312499999999996 7.3062499999999995</div><div class="">Fe 7.3062499999999995 3.1312499999999996 1.04375</div><div class="">Fe 3.1312499999999996 1.04375 7.3062499999999995</div><div class="">Fe 1.04375 7.3062499999999995 3.1312499999999996</div><div class="">Fe 5.21875 1.04375 1.04375</div><div class="">Fe 3.1312499999999996 3.1312499999999996 5.21875</div><div class="">Fe 7.3062499999999995 5.21875 7.3062499999999995</div><div class="">Fe 7.3062499999999995 7.3062499999999995 5.21875</div><div class="">Fe 3.1312499999999996 5.21875 3.1312499999999996</div><div class="">Fe 1.04375 5.21875 1.04375</div><div class="">Fe 5.21875 3.1312499999999996 3.1312499999999996</div><div class="">Fe 5.21875 7.3062499999999995 7.3062499999999995</div><div class="">Fe 1.04375 1.04375 5.21875</div><div class="">O 3.23145 3.23145 3.23145</div><div class="">O 5.11855 0.94355 7.4064499999999995</div><div class="">O 0.94355 7.4064499999999995 5.11855</div><div class="">O 7.4064499999999995 5.11855 0.94355</div><div class="">O 1.14395 5.31895 3.0310499999999996</div><div class="">O 7.206049999999999 7.206049999999999 7.206049999999999</div><div class="">O 5.31895 3.0310499999999996 1.14395</div><div class="">O 3.0310499999999996 1.14395 5.31895</div><div class="">O 5.31895 1.14395 3.0310499999999996</div><div class="">O 1.14395 3.0310499999999996 5.31895</div><div class="">O 3.0310499999999996 5.31895 1.14395</div><div class="">O 0.94355 5.11855 7.4064499999999995</div><div class="">O 5.11855 7.4064499999999995 0.94355</div><div class="">O 7.4064499999999995 0.94355 5.11855</div><div class="">O 3.23145 7.4064499999999995 7.4064499999999995</div><div class="">O 5.11855 5.11855 3.23145</div><div class="">O 0.94355 3.23145 0.94355</div><div class="">O 1.14395 1.14395 7.206049999999999</div><div class="">O 7.206049999999999 3.0310499999999996 3.0310499999999996</div><div class="">O 5.31895 7.206049999999999 5.31895</div><div class="">O 5.31895 5.31895 7.206049999999999</div><div class="">O 1.14395 7.206049999999999 1.14395</div><div class="">O 0.94355 0.94355 3.23145</div><div class="">O 5.11855 3.23145 5.11855</div><div class="">O 7.4064499999999995 3.23145 7.4064499999999995</div><div class="">O 3.23145 5.11855 5.11855</div><div class="">O 3.0310499999999996 7.206049999999999 3.0310499999999996</div><div class="">O 7.206049999999999 1.14395 1.14395</div><div class="">O 7.206049999999999 5.31895 5.31895</div><div class="">O 3.23145 0.94355 0.94355</div><div class="">O 7.4064499999999995 7.4064499999999995 3.23145</div><div class="">O 3.0310499999999996 3.0310499999999996 7.206049999999999</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Good luck!</div><div class=""><br class=""></div><div class="">:)</div><div class=""><br class=""></div><div class="">Sincerely,</div><div class=""><br class=""></div><div class="">Minho Lee / Virtual Lab. Inc.</div><div><br class=""><blockquote type="cite" class=""><div class="">2018. 8. 13. 오후 4:50, hamed asadi <<a href="mailto:hasadi@mail.kntu.ac.ir" class="">hasadi@mail.kntu.ac.ir</a>> 작성:</div><br class="Apple-interchange-newline"><div class=""><div class=""><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt;" class=""><div class="">Dear all,</div><div class="">I need <!--StartFragment--><span style="color: #333333; font-family: monospace; font-size: 14.16px; 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; display: inline !important; float: none;" data-mce-style="color: #333333; font-family: monospace; font-size: 14.16px; 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; display: inline !important; float: none;" class=""><span style="color: #333333; font-family: monospace; font-size: 14.16px; 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; display: inline !important; float: none;" data-mce-style="color: #333333; font-family: monospace; font-size: 14.16px; 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; display: inline !important; float: none;" class=""><span style="color: #333333; font-family: monospace; font-size: 14.16px; 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; display: inline !important; float: none;" data-mce-style="color: #333333; font-family: monospace; font-size: 14.16px; 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; display: inline !important; float: none;" class="">CoFe2O4 with fcc surface input file, I will appreciate if someone help me in this case, I have made it but it doesn't look like correct structure of <!--StartFragment-->CoFe2O4.<!--EndFragment--></span></span></span><span style="color: #333333; font-family: monospace; font-size: 14.16px; 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; display: inline !important; float: none;" data-mce-style="color: #333333; font-family: monospace; font-size: 14.16px; 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; display: inline !important; float: none;" class=""><span style="color: #333333; font-family: monospace; font-size: 14.16px; 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; display: inline !important; float: none;" data-mce-style="color: #333333; font-family: monospace; font-size: 14.16px; 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; display: inline !important; float: none;" class=""><!--EndFragment--></span></span><div style="clear: both;" data-mce-style="clear: both;" class="">Thank you in advance,</div><div style="clear: both;" data-mce-style="clear: both;" class="">Hamed Asadi,</div><div style="clear: both;" data-mce-style="clear: both;" class="">KN Toosi university of technology, Tehran</div></div></div><br class="">--
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