Dear Mohaddeseh; I am not familiar with this error in DFT+U calculations, but in the case of phonon calculations, this error might be resolved by changing the pseudo potential.
Best regards; Mona Asadi Namin Graduate student Center for simulational physics University of Georgia -------------------------------------- Email:[email protected]<mailto:[email protected]>u<mailto:[email protected]> ________________________________ From: users <[email protected]> on behalf of Mohad Abbasnejad <[email protected]> Sent: Saturday, August 22, 2020 5:51 PM To: [email protected] <[email protected]> Subject: [QE-users] factorization and broyden mixing erro in hp.x package [EXTERNAL SENDER - PROCEED CAUTIOUSLY] Hello Dear QE users, I hope everybody is doing well. I am using hp.x to calculate hubbard parameters for my structure. The first scf input is as follow: &control calculation='scf', verbosity = 'low', restart_mode = 'from_scratch', prefix = 'my_file', tstress = .true., tprnfor = .true., forc_conv_thr = 1.0D-4 , pseudo_dir ='./', outdir='./tmp', nstep=3000, wf_collect=.true. verbosity='high' / &SYSTEM ibrav=0, nat=10, ntyp=3, ecutwfc=42, ecutrho=420, occupations='smearing', degauss=0.001, smearing='mv', nspin = 2, starting_magnetization(1) = 0.5, starting_magnetization(2) = -0.5, lda_plus_u = .true., lda_plus_u_kind = 0, U_projection_type = 'atomic', Hubbard_U(1) = 1.d-8 Hubbard_U(2) = 1.d-8 / &electrons mixing_beta = 0.7, conv_thr = 1.0d-10, electron_maxstep=600, / &IONS ion_dynamics = 'bfgs', / &cell cell_dynamics = 'bfgs', / ATOMIC_SPECIES Ti1 47.867 Ti.pbe-sp-van_ak.UPF Ti2 47.867 Ti.pbe-sp-van_ak.UPF O 15.9994 O.pbe-van_ak.UPF K_POINTS {automatic} 4 4 4 0 0 0 CELL_PARAMETERS (bohr) 4.800141587 2.771363038 8.781343859 -4.800141587 2.771363038 8.781343859 0.000000000 -5.542726075 8.781343859 ATOMIC_POSITIONS (crystal) Ti1 0.654936732 0.654936732 0.654936732 Ti2 0.345063271 0.345063271 0.345063271 Ti2 0.845063271 0.845063271 0.845063271 Ti1 0.154936732 0.154936732 0.154936732 O 0.063790525 0.436209470 0.750000001 O 0.936209470 0.563790525 0.250000001 O 0.436209470 0.750000001 0.063790525 O 0.563790525 0.250000001 0.936209470 O 0.750000001 0.063790525 0.436209470 O 0.250000001 0.936209470 0.563790525 and the second scf input for making the occupation fixed is as follow: calculation='scf', verbosity = 'low', restart_mode = 'from_scratch', prefix = 'my_file', tstress = .true., tprnfor = .true., forc_conv_thr = 1.0D-4 , pseudo_dir ='./', outdir='./tmp', nstep=3000, wf_collect=.true. verbosity='high' / &SYSTEM ibrav=0, nat=10, ntyp=3, ecutwfc=42, ecutrho=420, occupations='fixed', nspin = 2, tot_magnetization = 0.00 , lda_plus_u = .true., lda_plus_u_kind = 0, U_projection_type = 'atomic', Hubbard_U(1) = 1.d-8, Hubbard_U(2) = 1.d-8, nbnd = 50, / &electrons mixing_beta = 0.7, conv_thr = 1.0d-15, electron_maxstep=600, startingpot = 'file', startingwfc = 'file', / &IONS ion_dynamics = 'bfgs', / &cell cell_dynamics = 'bfgs', / ATOMIC_SPECIES Ti1 47.867 Ti.pbe-sp-van_ak.UPF Ti2 47.867 Ti.pbe-sp-van_ak.UPF O 15.9994 O.pbe-van_ak.UPF K_POINTS {automatic} 4 4 4 0 0 0 CELL_PARAMETERS (bohr) 4.800141587 2.771363038 8.781343859 -4.800141587 2.771363038 8.781343859 0.000000000 -5.542726075 8.781343859 ATOMIC_POSITIONS (crystal) Ti1 0.654936732 0.654936732 0.654936732 Ti2 0.345063271 0.345063271 0.345063271 Ti2 0.845063271 0.845063271 0.845063271 Ti1 0.154936732 0.154936732 0.154936732 O 0.063790525 0.436209470 0.750000001 O 0.936209470 0.563790525 0.250000001 O 0.436209470 0.750000001 0.063790525 O 0.563790525 0.250000001 0.936209470 O 0.750000001 0.063790525 0.436209470 O 0.250000001 0.936209470 0.563790525 my input hp.x is as follow &inputhp prefix = 'my_file', outdir='./tmp', nq1=2, nq2=2, nq3=2 conv_thr_chi = 1.0d-8, iverbosity = 2 / #################################################################################### After some houres running the program , I am faced with this error: factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Error in routine broyden (3): stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 69 from broyden : error # 3 factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Could someone leave their comments on this error. Any help would be appreciated. Best Mohaddeseh -- --------------------------------------------------------- Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: [email protected]<mailto:[email protected]> Website: academicstaff.uk.ac.ir/moabbasnejad<http://academicstaff.uk.ac.ir/moabbasnejad> ---------------------------------------------------------
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