<div dir="ltr"><div><div><div><div><div>Hello Omamuyovwi,<br></div>You can just do a vc-relax for your structure then you will obtain appropriate cell_parameters.<br><br></div>I observe your mail always goes to my spam folder, I wouldn't know if others also receive them in spam folder.<br></div>I'll advice you sign up with a different email, may be gmail, to ensure your mails aren't marked as spam.<br><br></div>Regards,<br></div>Isaiah<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Sep 29, 2017 at 8:28 AM, Omamuyovwi Akemu <span dir="ltr"><<a href="mailto:omamuyovwiakemu@yahoo.com" target="_blank">omamuyovwiakemu@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="color:#000;background-color:#fff;font-family:Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font-size:13px"><div id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2704">Dear QE users,</div><div id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2575"><br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2526">I apologize if the question seem trivial. I have searched the pw-forum archive for a solution but did not get any.</div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2574"><br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2573">I want to set up the input of a BCC material using ibrav= 0</div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2560">When I set ibrav=3, the structure looks okay from xcrysden<br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2612">&SYSTEM<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2632">  ibrav       = 3,<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2633">  celldm(1)   = 6.475745143,<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2634">  nat         = 1,<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2635">  ntyp        = 1,<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2636"><br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2561"><br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2525">But with ibav=0 and the CELL_PARAMETER card included, the structure looks different (not BCC).<br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2698">&SYSTEM<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2774">  ibrav       = 0,<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2775">  celldm(1)   = 6.475745143,<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2776">  nat         = 1,<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2777">  ntyp        = 1,<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2778">.....</div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2779">CELL_PARAMETERS<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2824">  0.500000   0.500000   0.500000<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2825"> -0.500000   0.500000   0.500000<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2826"> -0.500000  -0.500000   0.500000<br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2524"><br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2894"><br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2895">However, I noticed that with ibrav=0 and</div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2915">CELL_PARAMETERS<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2933">1.0   0.0   0.0<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2934">0.0   1.0   0.0<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2935">0.0   0.0   1.0<br id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_2936">using the vectors of a simple cubic material and ntyp =2 at  atomic postions 0,0,0 and 1/2,1/2,1/2, the structure is seen as BCC from xcrysden. <br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_3017"><br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_3019">I desire to use ibrav=0 and the lattice vectors of a BCC crystal. <br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_3319">I will sincerely appreciate any comment that can help me proceed with my calculation.</div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_3099"><br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_3100">Thank you.</div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_3108"><br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_3109">Jolayemi Omamuyovwi RIta</div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_3227">Research Student<br></div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_3228">University of Benin</div><div dir="ltr" id="m_-684374091254268009yui_3_16_0_ym19_1_1506668289579_3229">Nigeria.<br></div></div></div><br>______________________________<wbr>_________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div>Isaiah Abu Moses<br></div><div>Graduate Student,<br></div>Physics Department,<br></div>University of Ibadan,<br></div>Nigeria<br></div></div></div></div></div></div>
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