Hello Iurii, Thanks for checking in with Luca, I appreciate it.
“As long as the ground state total energy is the same …“ I am guessing he meant that the ground state energy of collinear (with scalar rel. pp) (#1) should be equal to non-collinear (again with scalar rel.) (#2). We can hope that these two calculations can give the same total energy, but magnetic anisotropy energy can sometimes be on the order of micro eV, therefore in my opinion there can be some potential to bias the calculations following that route considering the very small energy scale. “The first calculation can be carried out with scalar-relativistic pseudos, even if noncolin=.true. (and the flag nspin=2 should be avoided).” I agree that the calculations will “run” following this route, but it would need to be tested (maybe at the limit of very small u to approach PBE) to see if the results make sense. Best, Kayahan From: Timrov Iurii <[email protected]> Date: Friday, November 15, 2024 at 4:13 AM To: [email protected] <[email protected]>, Saritas, Kayahan <[email protected]> Subject: [EXTERNAL] Re: Magnetic force theorem in DFT+U formalism Dear Kayahan, I discussed this issue with Luca Binci who worked on the noncollinear DFT+U and this is what he replied: "As long as the ground state total energy is the same, running the first calculation with noncolin=.true. (and specifying angle(1) and angle(2)) should bypass the problem. The alternative would be modifying the code, but that requires more time. The first calculation can be carried out with scalar-relativistic pseudos, even if noncolin=.true. (and the flag nspin=2 should be avoided)." Greetings, Iurii ---------------------------------------------------------- Dr. Iurii TIMROV Tenure-track scientist Laboratory for Materials Simulations (LMS) Paul Scherrer Institut (PSI) CH-5232 Villigen, Switzerland +41 56 310 62 14 https://www.psi.ch/en/lms/people/iurii-timrov<https://urldefense.us/v2/url?u=https-3A__www.psi.ch_en_lms_people_iurii-2Dtimrov&d=DwMFAg&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=m4gnbzeZqDqKb9gUts2smy4wU3AKr019Jj7aBnXZaGk&m=2Cg3XKbv2mpIYFin5IEOzMwtA2PUxX3xkqi-7V5OtdLfzkrGCv1nq3VmpAAUcuG7&s=FylhNMbQHPSCPxrWpvUkZiTWDQXq1UU0RSylXvNkpYY&e=> ________________________________ From: users <[email protected]> on behalf of Saritas, Kayahan via users <[email protected]> Sent: Wednesday, November 13, 2024 20:36 To: [email protected] <[email protected]> Subject: [QE-users] Magnetic force theorem in DFT+U formalism Dear QE users, I am trying to run the Force theorem example (see [1] below for the link) with DFT+U. The original example is using PBE. The calculation procedure is the following: 1. Run collinear SCF calculation 2. Use SCF collinear calculation density and potentials to run NSCF SOC calculations with different magnetization angles and lforcet=True and use the energy differences I used Re atom in vacuum to test the procedure and here are the inputs I use: For step 1: &CONTROL calculation = 'scf' outdir = 'pwscf_output' prefix = 'pwscf' pseudo_dir = './' wf_collect = .true. / &SYSTEM degauss = 0.001 ecutwfc = 100 ibrav = 0 input_dft = 'pbe' nat = 1 nosym = .false. nspin = 2 ntyp = 1 occupations = 'smearing' smearing = 'gauss' starting_magnetization(1) = 1 tot_charge = 2 / &ELECTRONS conv_thr = 1e-07 / ATOMIC_SPECIES Re 186.2 Re.pz-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS bohr Re -1.66168343 -0.00000189 0.00000756 K_POINTS automatic 1 1 1 0 0 0 CELL_PARAMETERS bohr 18.89726133 0.00000000 0.00000000 0.00000000 18.89726133 0.00000000 0.00000000 0.00000000 18.89726133 HUBBARD atomic U Re-5d 4 Then for step 2, I copied the entire SCF calculation folder into another folder and modified the input file as the following: &CONTROL calculation = 'nscf' outdir = 'pwscf_output' prefix = 'pwscf' pseudo_dir = './' wf_collect = .true. / &SYSTEM angle1(1) = 90 angle2(1) = 0 degauss = 0.001 ecutwfc = 100 ibrav = 0 input_dft = 'pbe' lspinorb = .true. lforcet = .true. nat = 1 nbnd = 14 noncolin = .true. nosym = .true. ntyp = 1 occupations = 'smearing' smearing = 'gauss' starting_magnetization(1) = 1 tot_charge = 2 / &ELECTRONS conv_thr = 1e-07 / ATOMIC_SPECIES Re 186.2 Re.rel-pz-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS bohr Re -1.66168343 -0.00000189 0.00000756 K_POINTS automatic 1 1 1 0 0 0 CELL_PARAMETERS bohr 18.89726133 0.00000000 0.00000000 0.00000000 18.89726133 0.00000000 0.00000000 0.00000000 18.89726133 HUBBARD atomic U Re-5d 4 Notice, that between step 1 and 2 parameters in the &CONTROL and &SYSTEM cards are different and step 1 uses a scalar relativistic potential, while step 2 uses full relativistic potential from pslibrary. Step 1 completes successfully, but the step 2 gives the following error: Error in routine read_scf (1): Reading ldaU ns I used QE 7.4 to run these calculations. Both step 1 and step 2 are completed without any error if I use PBE only (no hubbard-U). I am suspecting that the error is because in the NSCF-SOC calculation expects a Hubbard calculation manifold double in size (10x10 in noncollinear vs 5x5 in collinear in d-orbitals). I am not sure if there are any fundamental reasons why the force theorem would not work in DFT+U formalism, because the above examples work when Hubbard-U is disabled (PBE only). [1] https://gitlab.com/QEF/q-e/-/blob/f184591e9f34cfcc7767505a23977a92286e8ba6/PP/examples/ForceTheorem_example/run_example<https://urldefense.us/v2/url?u=https-3A__gitlab.com_QEF_q-2De_-2D_blob_f184591e9f34cfcc7767505a23977a92286e8ba6_PP_examples_ForceTheorem-5Fexample_run-5Fexample&d=DwMFAg&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=m4gnbzeZqDqKb9gUts2smy4wU3AKr019Jj7aBnXZaGk&m=2Cg3XKbv2mpIYFin5IEOzMwtA2PUxX3xkqi-7V5OtdLfzkrGCv1nq3VmpAAUcuG7&s=2z-aed_dR5xWLrtTaJvSl2HABwNNihVi2QfCpTWM-7s&e=> Best, Kayahan Dr. Kayahan Saritas R&D Associate, Materials Theory Group Materials Sciences and Technology Division Oak Ridge National Laboratory
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