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
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