<span style="white-space:normal;font-family:Helvetica;font-size:14px;">Dear Wien experts,</span><br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<span style="white-space:normal;font-family:Helvetica;font-size:14px;">For special reasons, I need flip only one atom’s spin in ferromagnetic supercell.</span><br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<span style="white-space:normal;font-family:Helvetica;font-size:14px;">As we know, non-equivalent atoms will be reduced by “x symmetry” for supercell in init_lapw, and this reduction can be prevent by lowering the symmetry. There are four methods listed on User’s guide (10.4 Supercell calculations on TiC):</span><br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<span style="white-space:normal;font-family:Helvetica;font-size:14px;">1.delete an atom (to simulate a vacancy) </span><br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<span style="white-space:normal;font-family:Helvetica;font-size:14px;">2.replace an atom by another element (impurity) </span><br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<span style="white-space:normal;font-family:Helvetica;font-size:14px;">3.“label” an atom (put a 1 in the 3rd column next to the element name) to make this atom unique (needed eg. for core-holes)</span><br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<span style="white-space:normal;font-family:Helvetica;font-size:14px;">4. displace an atom (for phase transitions or phonons)</span><br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<span style="white-space:normal;font-family:Helvetica;font-size:14px;">In my understanding, these all lower geometry symmetry. So, Lower the symmetry of electronic structure (flipping only one atoms’ spin) doesn’t work? Is there another method for prohibiting the reduction of number of non-equivalent atoms?</span><br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<br class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
<span style="white-space:normal;font-family:Helvetica;font-size:14px;">I really appreciate if any suggestions.</span>
<div class="" style="white-space:normal;font-family:Helvetica;font-size:14px;">
        <br class="">
        <div class="">
                ———————————————<br class="">
Min Lin<br class="">
2018 Ph. D student<br class="">
Physical Chemistry <br class="">
Chemistry Department Chemistry & College of Chemistry and Chemical Engineering<br class="">
Xiamen University<br class="">
China<br class="">
e-mail: <a href="mailto:linmin@stu.xmu.edu.cn" class="">linmin@stu.xmu.edu.cn</a>
        </div>
</div>