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<div>Thank you so much, Paolo! </div><div id="ntes-pcmail-signature" style="font-family:'微软雅黑'"><font style="padding: 0; margin:0;"> </font>
</div>I now know how to use crystal_sg. But I just realized that to specify crystal structure in 'crystal_sg' is actually equivalent to 'crystal'. Because inside PW, they both processed to same thing by dist.x.
</div><div>However, I don't understand why the output of PDOS or KPDOS contains multiple of inequivalent atoms? For example, silicon has two atoms in a primitive cell. If we want to use 'crystal' we have to specify two atoms. While if we want to use 'crystal_sg', we only need to specify one atom, because the two silicon atoms is equivalent in a primitive cell. But the PDOS output contains both atoms although the content is the same. At first, I thought if I specify 'crystal_sg', I could output only inequivalent PDOS files. However, I am wrong. </div><div>So my question is why QE outputs duplicated PDOS file for equivalent atoms?</div><style type="text/css">
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