Dear Bhamu,
> conv_thr = 1.0000000000d-06 In addition to Matteo's comments I would suggest to converge better the ground state. Indeed, something strange is happening at the 4th iteration - a detailed inspection of the output files is needed, but please check what Matteo wrote. HTH 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 <[email protected]> on behalf of Matteo Cococcioni <[email protected]> Sent: Wednesday, December 1, 2021 9:47:06 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] convergence issue in DFT_U+V calculation 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 <[email protected]<mailto:[email protected]>> 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<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> 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 [email protected]<mailto:[email protected]>
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