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In particular, add your affiliation. > 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-boun...@lists.quantum-espresso.org> on behalf of Kefan Chen <kef...@nevada.unr.edu> Sent: Tuesday, January 3, 2023 7:56:58 AM To: users@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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