Dear Dr. Matteo, Thank you very much for the quick response.
Yes, I am doing vc-relax in between each step. Doing vc-relax without adopting geometry information from the previous run. I am only supplying the HP file containing U+V obtained from the previous run for the vc-relax for the next step. Fe1 (octahedral coordination) atom has a mixed charge state (Fe3+ and Fe2+). The magnetic moment of Fe1( Fe3+) cancels out with Fe2 (tetrahedral coordination; all Fe3+) and the resultant magnetic moment comes from Fe1 (2+) atoms. According to Ref. [1] <https://www.sciencedirect.com/science/article/abs/pii/S0039602812000544>, I set all Fe1 as up and all Fe2 as down spins. Do you think my input still has some issues? ------------------- I am providing some additional information here. Additional information: Ref. [1] <https://www.sciencedirect.com/science/article/abs/pii/S0039602812000544> Just below Fig. 3 it is mentioned that "For Fe3O4 having ferrimagnetic property, the spin of the octahedral and tetrahedral Fe was set as up and down, respectively." Relevant para from Ref. [2] <https://link.springer.com/article/10.1134%2FS1027451010030079> is as below: Fe2+ cations in the face-centered cubic lattice formed by oxygen anions occupy octahedral sites, while Fe3+ cations are distributed between octahedral and tetrahedral sites. The trivalent Fe3+ ion is in the state with a spin S = 5/2 and zero orbital moments. The bivalent Fe2+ ion has a spin of 2, and its contribution comes to ~4μB unless one considers a certain possible contribution from the orbital moment [2]. The measured value of the magnetic moment for magnetite is 4.1μB. The magnetic moments of Fe3+ ions are antiparallel to each other, and the observed moment is determined by Fe2+ ions only (Fig. 1). Thanks and regards Bhamu On Wed, Dec 1, 2021 at 2:17 PM Matteo Cococcioni <matteo.cococci...@unipv.it> wrote: > the fourth iteration does not look too good to me as the U for Fe2 is > suddenly going from 4.31 to 0.7. > Fe3O4 is a difficult system of its own. are you sure that all the Fe1 are > of the same kind (3+)? The system is for sure > a mixed valence one but I don't remember how this matches its magnetic > structure. Are you relaxing the structure in between? > Maybe because of the structure changes hp is not recognizing the neighbors > it had before for each Fe. > > Regards, > > Matteo > > Il giorno mer 1 dic 2021 alle ore 06:07 Dr. K. C. Bhamu < > kcbham...@gmail.com> ha scritto: > >> Dear Iurii, >> This is from the calculation without nbnd in QE input file (QE input and >> HP input are supplied at the end of this email). >> I am trying to get a converged value of U+V. Up to four steps, all the >> calculations seem to be fine (other than the converged value of U+V). But >> in the 5th step, I see that my calculations are not converging. >> >> I am getting this message: >> atom # 5 q point # 3 iter # 180 >> chi: 1 -83.8242814567 residue: 103.6191835332 >> chi: 2 -83.8242814548 residue: 103.6191835384 >> chi: 3 ************** residue: 381.0626501229 >> chi: 4 ************** residue: 326.7198566114 >> chi: 5 317.5473216386 residue: 329.6382092529 >> chi: 6 ************** residue: 580.5784405595 >> chi: 7 9.0496504843 residue: 1.9763844786 >> chi: 8 -6.2884312048 residue: 21.8495062869 >> chi: 9 9.0496505082 residue: 1.9763845088 >> chi: 10 -6.2884312084 residue: 21.8495062832 >> chi: 11 10.2338160751 residue: 7.3557134894 >> chi: 12 -5.1687829951 residue: 22.9825921172 >> chi: 13 6.7503553298 residue: 7.1360232476 >> chi: 14 -3.9982889995 residue: 27.0388948104 >> Average number of iter. to solve lin. system: 23.6 >> Total CPU time : 63284.6 s >> ################### >> atom # 5 q point # 3 iter # 274 >> chi: 1 ************** residue: ************** >> chi: 2 ************** residue: ************** >> chi: 3 ************** residue: ************** >> chi: 4 ************** residue: ************** >> chi: 5 ************** residue: ************** >> chi: 6 ************** residue: ************** >> chi: 7 ************** residue: 78.8265104616 >> chi: 8 190.5140692168 residue: ************** >> chi: 9 ************** residue: 78.8264974402 >> chi: 10 190.5140679621 residue: ************** >> chi: 11 ************** residue: ************** >> chi: 12 544.1915326984 residue: ************** >> chi: 13 ************** residue: ************** >> chi: 14 ************** residue: ************** >> >> U+V value from four completed calculations is given below: >> >> >> site n. type label spin new_type new_label Hubbard U (eV) >> 1 1 Fe1 1 1 Fe1 5.1791 >> 5 2 Fe2 -1 2 Fe2 5.0962 >> 7 3 O 0 3 O 7.1203 >> >> site n. type label spin new_type new_label Hubbard U (eV) >> 1 1 Fe1 1 1 Fe1 5.6013 >> 5 2 Fe2 -1 2 Fe2 4.3164 >> 7 3 O 0 3 O 7.5401 >> >> site n. type label spin new_type new_label Hubbard U (eV) >> 1 1 Fe1 1 1 Fe1 5.6013 >> 5 2 Fe2 -1 2 Fe2 4.3164 >> 7 3 O 0 3 O 7.5401 >> >> site n. type label spin new_type new_label Hubbard U (eV) >> 1 1 Fe1 1 1 Fe1 4.4843 >> 5 2 Fe2 -1 2 Fe2 0.7259 >> 7 3 O 0 3 O 7.3480 >> >> >> I do not think changing "conv_thr_chi" will help here as the number is >> still oscillating in integer values. >> >> What suggestions do you have for this situation? >> >> >> HP input file: >> >> &inputhp >> prefix = 'pwscf', >> niter_max=300 >> outdir = './temp/', >> nq1 = 2, nq2 = 2, nq3 = 2, >> conv_thr_chi = 1.0d-5, >> find_atpert = 1 >> docc_thr=1.d-3 >> !disable_type_analysis=.true., >> / >> >> QE input file: >> &CONTROL >> calculation = 'vc-relax' >> restart_mode='from_scratch', >> etot_conv_thr = 1.4000000000d-04 >> forc_conv_thr = 1.0000000000d-04 >> outdir = './temp/' >> prefix = 'pwscf' >> pseudo_dir = '~/PPs/jana_2/' >> tprnfor = .true. >> tstress = .true. >> verbosity = 'high' >> / >> &SYSTEM >> degauss = 0.022 >> ecutrho = 320 >> ecutwfc = 40 >> occupations = 'smearing' , smearing = 'mp' >> ibrav = 0 >> nat = 14 >> nosym = .false. >> ntyp = 3 >> nspin=2 >> starting_magnetization(1) = 0.8 >> starting_magnetization(2) = -0.8 >> starting_magnetization(3) = 0.0 >> >> lda_plus_u = .true., >> lda_plus_u_kind = 2, >> U_projection_type = 'ortho-atomic', >> !Hubbard_V(1,1,1) = 1.d-8 >> !Hubbard_V(5,5,1) = 1.d-8 >> !Hubbard_V(7,7,1) = 1.d-8 >> Hubbard_parameters = 'file' >> >> >> / >> &ELECTRONS >> conv_thr = 1.0000000000d-06 >> electron_maxstep = 400 >> mixing_beta = 1.5000000000d-01 >> / >> &IONS >> ion_dynamics = 'bfgs' >> / >> &CELL >> / >> >> ATOMIC_SPECIES >> Fe1 55.845 Fe.pbe-nd-rrkjus.UPF >> Fe2 55.845 Fe.pbe-nd-rrkjus.UPF >> O 15.9994 O.pbe-rrkjus.UPF >> ATOMIC_POSITIONS (crystal) >> Fe1 0.0000000000 -0.0000000000 -0.0000000000 >> Fe1 0.5000000000 0.0000000000 0.0000000000 >> Fe1 0.9999999892 0.5000000216 -0.0000000000 >> Fe1 0.9999999965 0.9999999956 0.5000000115 >> Fe2 0.3749993721 0.3749993349 0.3750019210 >> Fe2 0.6250006225 0.6250006532 0.6249981020 >> O 0.2454868415 0.2454868399 0.2454949640 >> O 0.7545131845 0.7545131098 0.7545050345 >> O 0.7635313546 0.2454868399 0.2454949640 >> O 0.2364686713 0.7545131098 0.7545050345 >> O 0.2454868307 0.7635313746 0.2454949640 >> O 0.7545132523 0.2364686217 0.7545050345 >> O 0.2454908593 0.2454908222 0.7635274591 >> O 0.7545090629 0.7545091741 0.2364725394 >> >> CELL_PARAMETERS (angstrom) >> 5.944682649 0.000000000 0.000000000 >> 2.972341325 5.148246192 0.000000000 >> 2.972341325 1.716082064 4.853885701 >> >> K_POINTS automatic >> 7 7 7 0 0 0 >> >> >> Regards >> Bhamu >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Matteo Cococcioni > Department of Physics > University of Pavia > Via Bassi 6, I-27100 Pavia, Italy > tel +39-0382-987485 > e-mail matteo.cococci...@unipv.it <lucio.andre...@unipv.it> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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