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* Because I beginner at Quantum Espressso, so I would appreciate it if you could explain it in as much detail as possible!! Have a look at one of the QE schools, e.g. this one: https://indico.ictp.it/event/9616/other-view?view=ictptimetable * Error in routine card_hubbard (3): * Not allowed to specify two Hubbard channels that are the same for the same atom In your input file you have this: Jo Eu2-4f 1.0 Note that instead of "Jo" you must have "J0". If this still does not solve all problems, try QE7.2. * Can I know the psudopotential library or source including 4f-orbital of Eu atom? I couldn't find that. Try the SSSP library: https://www.materialscloud.org/discover/sssp/table/efficiency Also, "conv_thr = 1.0d-13" is specified in the wrong namelist. Have a look at the QE input generator: https://www.materialscloud.org/work/tools/qeinputgenerator HTH 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 <users-boun...@lists.quantum-espresso.org> on behalf of 임용식 <dydtlr5...@gm.gist.ac.kr> Sent: Wednesday, November 22, 2023 14:28 To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: [QE-users] Problems related to Hubbard potential when vc-relax is calculated Hello, I have a difficulty in lattice relaxing of the EuTiO3 material with Quantum Espresso 7.1 version. EuTiO3 material is antiferromagnetic. Eu atom of this material have 4f-shell electrons and spin-polarization. Hence, Hubbard potential U & Hund exchange J values are needed to do "vc-relax". Other papers also use U&J potentials for optimization of this material, and I will give an example of application in one of them. "Density functional calculations. Our first-principles calculations were carried out using the Vienna ab-initio simulation package (VASP)47 with the Perdew–Burke–Ernzerhof approximation to the exchange correlation functional48. Eu 4f electrons were treated with the GGA+U method, using Dudarev’s approach49, with U=6.0 eV and J=1.0 eV. Default projector augmented wave pseudopotentials were employed. A plane wave cutoff of 500 eV was used and the Brillouin zone was sampled using an 8×8×6 k-point grid." - Multiferroic quantum criticality, 2019, Multiferroic quantum criticality I intend to follow the method of the above paper almost similarly. But instead of VASP program, I use Quantum Espresso. I couldn't search paper following the above method with Quantum Espresso. My input data is as follows: ------------------------------------------------------------------------------------------------------------------------------------- &control calculation = 'vc-relax' restart_mode='from_scratch', prefix='ETO', pseudo_dir ='/home/dydtlr5506/pseudo', outdir='./wavefunc' tstress = .true. forc_conv_thr = 1.0d-7 dt = 20 disk_io = 'none' nstep =9910 / &system ibrav= 0, nat=20, ntyp= 4, ecutwfc = 80.0, ecutrho = 640.0, occupations = 'smearing', smearing = 'gaussian' degauss = 0.0010 nspin = 2 starting_magnetization(1)=0.5 starting_magnetization(2)=-0.5 / &electrons mixing_mode = 'plain' electron_maxstep = 100 conv_thr = 1.0d-13 / &ions ion_dynamics = 'bfgs' / &cell cell_dofree='xyz' cell_dynamics = 'bfgs' / ATOMIC_SPECIES Eu1 151.964 Eu.pbe-spn-kjpaw_psl.1.0.0.UPF Eu2 151.964 Eu.pbe-spn-kjpaw_psl.1.0.0.UPF Ti 47.86 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF K_POINTS {automatic} 6 6 4 0 0 0 CELL_PARAMETERS (angstrom) 5.4810958704672510 0.0000000000000000 0.0000000000000003 0.0000000000000009 5.4810958704672510 0.0000000000000003 0.0000000000000000 0.0000000000000000 7.8763673700122299 ATOMIC_POSITIONS (crystal) Eu1 0.0000000000000000 0.5000000000000000 0.2500000000000000 1 1 0 Eu2 0.5000000000000000 0.0000000000000000 0.2500000000000000 1 1 0 Eu1 0.5000000000000000 0.0000000000000000 0.7500000000000000 1 1 0 Eu2 0.0000000000000000 0.5000000000000000 0.7500000000000000 1 1 0 Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000 1 1 0 Ti 0.0000000000000000 0.0000000000000000 0.5000000000000000 1 1 0 Ti 0.0000000000000000 0.0000000000000000 0.0000000000000000 1 1 0 Ti 0.5000000000000000 0.5000000000000000 0.0000000000000000 1 1 0 O 0.5000000000000000 0.5000000000000000 0.2500000000000000 1 1 0 O 0.0000000000000000 0.0000000000000000 0.2500000000000000 1 1 0 O 0.7079342699999996 0.2079342699999996 0.0000000000000000 1 1 0 O 0.7920657300000004 0.2920657300000004 0.5000000000000000 1 1 0 O 0.2920657300000004 0.2079342699999996 0.5000000000000000 1 1 0 O 0.2079342699999996 0.2920657300000004 0.0000000000000000 1 1 0 O 0.0000000000000000 0.0000000000000000 0.7500000000000000 1 1 0 O 0.5000000000000000 0.5000000000000000 0.7500000000000000 1 1 0 O 0.2079342699999995 0.7079342699999996 0.5000000000000000 1 1 0 O 0.2920657300000005 0.7920657300000004 0.0000000000000000 1 1 0 O 0.7920657300000004 0.7079342699999996 0.0000000000000000 1 1 0 O 0.7079342699999996 0.7920657300000004 0.5000000000000000 1 1 0 HUBBARD (ortho-atomic) U Eu1-4f 6.0 J0 Eu1-4f 1.0 U Eu2-4f 6.0 Jo Eu2-4f 1.0 ------------------------------------------------------------------------------------------------------------------------------------- But, I checked the following error: ------------------------------------------------------------------------------------------------------------------------------------- Error in routine card_hubbard (3): Not allowed to specify two Hubbard channels that are the same for the same atom ------------------------------------------------------------------------------------------------------------------------------------- Q1) Please let me know how to solve this problem. Morever, The orbital shell of Eu atom used to Hubbard energy is 4f(since Eu orbital valency configuration: 5s2 5p6 4f7 6s2). My pseudopotential of Eu only has 5s, 5p & 6s. So. following error occurs: ------------------------------------------------------------------------------------------------------------------------------------- Error in routine offset_atom_wfc (1): Mismatch between the requested and available manifolds using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead Eu pseudopotential contains the orbitals: 5S 6S 5P 6P 5D Requested Hubbard manifold from the input: 4F ------------------------------------------------------------------------------------------------------------------------------------- Q2) Can I know the psudopotential library or source including 4f-orbital of Eu atom? I couldn't find that. Because I beginner at Quantum Espressso, so I would appreciate it if you could explain it in as much detail as possible!! Thank you.
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