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 ________________________________ 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 Best, Kayahan Dr. Kayahan Saritas R&D Associate, Materials Theory Group Materials Sciences and Technology Division Oak Ridge National Laboratory
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