<div dir="ltr"><br><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Ahmet Cicek</b> <span dir="ltr"><<a href="mailto:islicam@gmail.com">islicam@gmail.com</a>></span><br>
Date: Wed, Aug 20, 2008 at 11:21 AM<br>Subject: [Pw_forum] Site Occupancy<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><br><br><div dir="ltr">Hi,<br><br>I am trying to obtain the band structure of Ammonium Hexafluorosilicate-(NH_4)_2SiF_6-where the space group is Fm3m, location and occupancies* of the base atoms are:<br>
<br>atom           position                        occupancy<br>
------------------------------------------------------------------------<br>Si               (0,0,0)                             1<br>F                (0.2011,0,0)                     1<br>N                (0.25,0.25,0.25)               1<br>

H                (0.168,0.168,0.269)          1/3<br><br>When the structure is contructed via symmetry operations, the number of the H atoms are three times the actual value. Could you please help me in how to use the knowledge of "occupancy" of the H atoms so that the band structure calculation gives results corresponding to the physical structure?<br>

Thank you.<br><br><br>*<a href="http://rruff.geo.arizona.edu/AMS/result.php?mineral=cryptohalite" target="_blank">http://rruff.geo.arizona.edu/AMS/result.php?mineral=cryptohalite</a><br>
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