Dear Mohaddeseh,
After the second SCF calculation you have this: > highest occupied, lowest unoccupied level (ev): 13.9838 13.4531 So HOMO is higher in energy than LUMO, which means that the system is metallic. Therefore, you should not use the two-step procedure in this case; instead, just perform the first SCF calculation and then proceed directly to the HP calculation (but change the broadening parameter to something more reasonable, e.g. 0.02 Ry, since your system is metallic at the PBE level). I agree with Mona's comment about pseudos. I suggest to use pseudos from the SSSP library: https://www.materialscloud.org/discover/sssp/table/efficiency Check also the suggested cutoffs in SSSP. Cheers, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL 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 Mona Asadinamin <[email protected]> Sent: Monday, August 24, 2020 5:52:48 AM To: [email protected] Subject: Re: [QE-users] factorization and broyden mixing erro in hp.x package 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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