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<p>In particular, add your<span> affiliation</span>. <br>
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<p><span>> Are these two lists sharing the atom ordering?</span><br>
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<p><span style="font-family: Constantia, "Hoefler Text", serif;">Yes</span></p>
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<p><span>> Is there any documentation written in English explaining this?</span><br>
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<p><span style="font-family: Constantia, "Hoefler Text", serif;">No</span></p>
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<p><span style="font-family: Constantia, "Hoefler Text", serif;">Regards,</span><br>
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<p><span style="font-family: Constantia, "Hoefler Text", serif;">Iurii</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Kefan Chen <kefanc@nevada.unr.edu><br>
<b>Sent:</b> Tuesday, January 3, 2023 7:56:58 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] (hp.x output interpretation)How to determine the relationship between atom site n. and the atoms in card ATOMIC_POSITIONS</font>
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<div dir="ltr">Hi there,<br>
<br>
I'm using hp.x (QEv7.1) to calculate Hubbard U terms for M1 phase VO2. I got following results. We can see that eight oxygen atoms are assigned to 2 different types with different Hubbard U parameters. However, I started the simulation with just one type of
oxygen, so I don't know which those oxygen atoms with site n. 9-12 are in my ATOMIC_POSITIONS card. I've also attched my ATOMIC_POSITIONS card. Are these two lists sharing the atom ordering?<br>
<br>
BTW, I was informed to refer to some source code for how these atoms are assigned to atom site n. However, I cannot ready Fortran at all(I just have some basic knowledge about python). Is there any documentation written in English explaining this?<br>
<br>
Thank you very much!<br>
<br>
Kefan<br>
<br>
Hubbard U parameters:<br>
<br>
site n. type label spin new_type new_label Hubbard U (eV)<br>
1 1 V 1 1 V 4.8593<br>
2 1 V 1 1 V 4.8593<br>
3 1 V 1 1 V 4.8593<br>
4 1 V 1 1 V 4.8593<br>
5 2 O 1 2 O 6.5526<br>
6 2 O 1 2 O 6.5526<br>
7 2 O 1 2 O 6.5526<br>
8 2 O 1 2 O 6.5526<br>
9 2 O 1 3 O3 6.7840<br>
10 2 O 1 3 O3 6.7840<br>
11 2 O 1 3 O3 6.7840<br>
12 2 O 1 3 O3 6.7840<br>
<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
V 0.2947917407 0.5229699785 0.7635252874<br>
V 0.2052082593 0.0229699785 0.2364747126<br>
V 0.7052082593 0.4770300215 0.2364747126<br>
V 0.7947917407 0.9770300215 0.7635252874<br>
O 0.6097634668 0.2867567939 0.8954816244<br>
O 0.8902365332 0.7867567939 0.1045183756<br>
O 0.3902365332 0.7132432061 0.1045183756<br>
O 0.1097634668 0.2132432061 0.8954816244<br>
O 0.4082064272 0.8032154671 0.6004745602<br>
O 0.0917935728 0.3032154671 0.3995254398<br>
O 0.5917935728 0.1967845329 0.3995254398<br>
O 0.9082064272 0.6967845329 0.6004745602<br>
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