<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div style="" class="" dir="ltr" id="yiv7482688155yui_3_16_0_1_1414681707997_2351"><div id="yui_3_16_0_1_1414749978849_9655" dir="ltr"><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363">Dear All,</span></div></div><div style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2375" dir="ltr"><br style="" class=""><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363"></span></div><div style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2376" dir="ltr"><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363">Please
is there a way of writing out a configuration for LaFeO3 system
without having to specify the CELL_PARAMETERS but rather celldm( ) in the
&SYSTEM namelist from the CIF file? The system is orthorhombic.<br style="" class=""></span></div><div style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2414" dir="ltr"><br style="" class=""><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363"></span></div><div style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2404" dir="ltr"><div><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363">Again,
the CIF file doesn't mention the nature of orthorhombicity of the system which informs how the celldm( ) would be specified. From the PWscf input file description, it could be Orthorhombic P,
Orthorhombic base-centered, Orthorhombic face-centered or Orthorhombic
body-centered with different ibrav ranging from 8 to 11. Is there a way of finding out this information?</span></div><div id="yui_3_16_0_1_1414749978849_9942"><br><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363"></span></div><div dir="ltr" id="yui_3_16_0_1_1414749978849_9941"><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363">Lastly, perhaps my CIF file might contain insufficient information. Can anyone please direct me to where I can obtain a new CIF for a cubic or orthorhombic LaFeO3 system?<br style="" class=""></span></div></div><div style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2556" dir="ltr"><br style="" class=""><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363"></span></div><div style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2557" dir="ltr"><div id="yui_3_16_0_1_1414749978849_9741"><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363">Thanks</span></div><div dir="ltr" id="yui_3_16_0_1_1414749978849_9782"><u>Isaac</u><br><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363"></span></div><div id="yui_3_16_0_1_1414749978849_9780"><span style="" class="" id="yiv7482688155yui_3_16_0_1_1414681707997_2363"><br></span></div></div><div id="yui_3_16_0_1_1414749978849_9633"> </div><div id="yui_3_16_0_1_1414749978849_9631" class="signature"><font id="yui_3_16_0_1_1414749978849_9695" size="2"><font id="yui_3_16_0_1_1414749978849_9694" face="times new roman, new york, times, serif">..<br>Isaac Wiafe Boateng |Graduate Student <br>Department of Chemistry, Theoretical and Computational Chem. Lab<br>KNUST, Kumasi - Ghana<br>+233 (0) 275 632712<br>Alt. e-mail: boatengisaacwiafe@gmail.com<br></font></font></div></div></body></html>