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<p>Dear Rita,<br>
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<p>in the directory where you have the pdos.out file you also have atom- and orbital-specific files that contain the dos projected on all the Bloch atomic states of a specific l-shell of each atom. So in one file that relates to your atom 54 you will find the
projection on its s states, in another the projections on all its p (px, py, pz) states, possibly resolved in spin. All you need to do is to integrate these dos (up to the Fermi level) to get the orbital-specific occupations. Keep in mind that the definition
of px, py, pz (and also of d or f states) depend on how the unit cell of your crystal is oriented in space.<br>
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<p>Best regards,<br>
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<p>Matteo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Rita Maji <rita.maji@niser.ac.in><br>
<b>Sent:</b> 06 May 2018 21:53<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] lowdin chrages print out</font>
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<div>Hi,<br>
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How to print all the contribution of p-orbitals(px,py and pz orbitals separately) in lowdin charge values. I am getting only values for s, p in this order, as shown below
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Atom # 54: total charge = 5.3931, s = 1.1974, p = 4.1956,<br>
spin up = 2.6988, s = 0.5987, p = 2.1000,<br>
spin down = 2.6943, s = 0.5987, p = 2.0956,<br>
polarization = 0.0045, s = 0.0001, p = 0.0044,<br>
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In pw_forum I have found out some pdos.out file which also write separately px, py and pz .<br>
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any suggestion is welcome<br>
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Thanks,<br>
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Rita<br>
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NISER, Bhubaneswar <br>
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INDIA
<div class="gmail-yj6qo"></div>
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