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<div class="moz-cite-prefix">initially my space group is Fm3m =>
Phonopy needs case.struct with P lattice to work correctly [1,
2].<br>
<br>
[1] <a class="moz-txt-link-freetext" href="https://sourceforge.net/p/phonopy/mailman/message/25001819/">https://sourceforge.net/p/phonopy/mailman/message/25001819/</a><br>
[2] <a class="moz-txt-link-freetext" href="http://atztogo.github.io/phonopy/wien2k.html">http://atztogo.github.io/phonopy/wien2k.html</a><br>
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On 4/27/2016 2:59 AM, Rajneesh Chaurasiya wrote:<br>
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cite="mid:CAOsEhO_OsZjBuAw5mQBQXJcHeXQZzvNHNZiC92vmixjfn_7a8g@mail.gmail.com"
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<div>Dear Sir,<br>
<br>
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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>
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The procedure which i follow.<br>
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makestruct..<br>
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cp init.struct BP.struct<br>
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init_lapw<br>
phonopy --wien2k -c BP.struct -d --dim="2 2 2" <br>
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<span style="font-size:12.8px"> at this steps the erorrs looks
like...</span>
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<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>
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-- <br>
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<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>
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