[QE-users] (hp.x output interpretation)How to determine the relationship between atom site n. and the atoms in card ATOMIC_POSITIONS

[Iurii TIMROV]

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> Are these two lists sharing the atom ordering?


Yes


> Is there any documentation written in English explaining this?


No


Regards,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Kefan Chen <kefanc at nevada.unr.edu>
Sent: Tuesday, January 3, 2023 7:56:58 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] (hp.x output interpretation)How to determine the relationship between atom site n. and the atoms in card ATOMIC_POSITIONS

Hi there,

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?

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?

Thank you very much!

Kefan

                          Hubbard U parameters:

       site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
         1        1    V       1      1         V          4.8593
         2        1    V       1      1         V          4.8593
         3        1    V       1      1         V          4.8593
         4        1    V       1      1         V          4.8593
         5        2    O       1      2         O          6.5526
         6        2    O       1      2         O          6.5526
         7        2    O       1      2         O          6.5526
         8        2    O       1      2         O          6.5526
         9        2    O       1      3         O3         6.7840
        10        2    O       1      3         O3         6.7840
        11        2    O       1      3         O3         6.7840
        12        2    O       1      3         O3         6.7840


ATOMIC_POSITIONS (crystal)
V             0.2947917407        0.5229699785        0.7635252874
V             0.2052082593        0.0229699785        0.2364747126
V             0.7052082593        0.4770300215        0.2364747126
V             0.7947917407        0.9770300215        0.7635252874
O             0.6097634668        0.2867567939        0.8954816244
O             0.8902365332        0.7867567939        0.1045183756
O             0.3902365332        0.7132432061        0.1045183756
O             0.1097634668        0.2132432061        0.8954816244
O             0.4082064272        0.8032154671        0.6004745602
O             0.0917935728        0.3032154671        0.3995254398
O             0.5917935728        0.1967845329        0.3995254398
O             0.9082064272        0.6967845329        0.6004745602
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