<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><div>Dear Wien2k Users,<br><br><br></div><div>I want to calculate the Phonon spectra of A2BB'O6, which has the Fm3m space group whose atomic position are<br></div><div>A (0.25 0.25 0.25)<br></div><div>B (0 0 0.5)<br></div><div>B' (0 0 0)<br></div><div>O (0 0 0.2376)<br></div><div>when i create the super cell and make the displacement on that atom then it gives like this<br>Number of non-equivalent atoms in BP.structS-001: 80<br>Number of non-equivalent atoms in BP.structS-002: 80<br>Number of non-equivalent atoms in BP.structS-003: 52<br>Number of non-equivalent atoms in BP.structS-004: 52<br>Number of non-equivalent atoms in BP.structS-005: 80<br>Number of non-equivalent atoms in BP.structS-006: 52<br>Number of non-equivalent atoms in BP.structS-007: 80<br>Number of non-equivalent atoms in BP.structS-008: 52<br>Number of non-equivalent atoms in BP.structS-009: 80<br>Number of non-equivalent atoms in BP.structS-010: 80<br>Number of non-equivalent atoms in BP.structS-011: 52<br>Number of non-equivalent atoms in BP.structS-012: 52<br>Number of non-equivalent atoms in BP.structS-013: 80<br>Number of non-equivalent atoms in BP.structS-014: 80<br>Number of non-equivalent atoms in BP.structS-015: 80<br>Number of non-equivalent atoms in BP.structS-016: 80<br>Number of non-equivalent atoms in BP.structS-017: 80<br>Number of non-equivalent atoms in BP.structS-018: 80<br><br></div><div>So is it required to run the scf of all the 18 structS file?<br></div><div>In the case of NaCl only two structS file generate after the crating the displacement and also the same case happens in the SrTiO3.<br><br></div><div>So please suggest me whether I am doing something is wrong?<br></div><div>which theory used to generate the structS file? <br></div><div>Why these 18 strcutS generate in my case? While i have only four different atom.<br><br></div><div>Thank You<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, May 1, 2016 at 1:11 PM, Rajneesh Chaurasiya <span dir="ltr"><<a href="mailto:rajnano2012@gmail.com" target="_blank">rajnano2012@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div>Dear Gavin, <br></div>Are you sure that after changing the space group of material it will not effect the phonon calculation.<br></div>because after changing the space group of crystal structure all the atom position changes and calculate forces on that atoms will not be same as the previous one space group. <br></div>I have verified this problem in your given examples of NaCl and SrTiO3.<br><br></div>So can you explain this problem in more details???<br><br></div>Thank you <br></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Apr 27, 2016 at 2:29 PM, Rajneesh Chaurasiya <span dir="ltr"><<a href="mailto:rajnano2012@gmail.com" target="_blank">rajnano2012@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span><div style="font-size:12.8px"><div><div><div><div><div>Dear Sir,<br><br></div>I have computed the phonon spectrum of example of NaCl and SrTiO3 successfully now when i started the new calculation. in that calculation i construct the case.struct file and after initialization i make a supercell (2 2 2) and create a displacement then it change change the space group. initially my space group is Fm3m and after creating the displacement it become C2/m. I thing some thing is happening in a unusual way so any one can help?<br><br></div>The procedure which i follow.<br><br></div>makestruct..<br></div>cp init.struct BP.struct<br></div>init_lapw<br>phonopy --wien2k -c BP.struct -d --dim="2 2 2" <br></div><span style="font-size:12.8px"> at this steps the erorrs looks like...</span><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div></span><div>_ __ | |__ ___ _ __ ___ _ __ _ _ <br> | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |<br> | |_) | | | | (_) | | | | (_) || |_) | |_| |<br> | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |<br> |_| |_| |___/<br> 1.10.0<br><br>Python version 2.7.11<br>Creating displacements<br>Settings:<br> Supercell: [2 2 2]<br>Spacegroup: C2/m (12)<br>Number of non-equivalent atoms in BP.structS-001: 80<br>Number of non-equivalent atoms in BP.structS-002: 80<br>Number of non-equivalent atoms in BP.structS-003: 52<br>Number of non-equivalent atoms in BP.structS-004: 52<br>Number of non-equivalent atoms in BP.structS-005: 80<br>Number of non-equivalent atoms in BP.structS-006: 52<br>Number of non-equivalent atoms in BP.structS-007: 80<br>Number of non-equivalent atoms in BP.structS-008: 52<br>Number of non-equivalent atoms in BP.structS-009: 80<br>Number of non-equivalent atoms in BP.structS-010: 80<br>Number of non-equivalent atoms in BP.structS-011: 52<br>Number of non-equivalent atoms in BP.structS-012: 52<br>Number of non-equivalent atoms in BP.structS-013: 80<br>Number of non-equivalent atoms in BP.structS-014: 80<br>Number of non-equivalent atoms in BP.structS-015: 80<br>Number of non-equivalent atoms in BP.structS-016: 80<br>Number of non-equivalent atoms in BP.structS-017: 80<br>Number of non-equivalent atoms in BP.structS-018: 80<br><br>disp.yaml and supercells have been created.<br> _ <br> ___ _ __ __| |<br> / _ \ '_ \ / _` |<br> | __/ | | | (_| |<br> \___|_| |_|\__,_|<span style="font-size:12.8px"><br></span></div><span><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br clear="all"></span><div><br></div>-- <br><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">Thanks & Regards<div>Rajneesh Chaurasiya</div><div>Junior Research Fellow</div><div>IIT,Jodhpur, India<br></div><div>Mob. No. +91-9584499697<br> +91-7610950803<br></div></div></div></div></div></div></div>
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</blockquote></div><br><br clear="all"><br>-- <br><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">Thanks & Regards<div>Rajneesh Chaurasiya</div><div>Junior Research Fellow</div><div>IIT,Jodhpur, India<br></div><div>Mob. No. +91-9584499697<br> +91-7610950803<br></div></div></div></div></div></div></div>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">Thanks & Regards<div>Rajneesh Chaurasiya</div><div>Junior Research Fellow</div><div>IIT,Jodhpur, India<br></div><div>Mob. No. +91-9584499697<br> +91-7610950803<br></div></div></div></div></div></div></div>
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