Thank you for your valuable response. Dear Timrov, as the matter of fact my system is a semiconductor with an energy band gap of 0.1 eV . According to the literature , this narrow band gap originates from Hubbard onsite interaction. After determining Hubbard parameters I am going to do phonon calculations. If I do phonon calculation with smearing occupation, does it make a problem for phonon calculations?
According to QE/HP/examples/example 02 it is written as : However, using the smearing can create problems in the linear-response calculation of U, because in DFPT for metals at q=0 there is a metallic correction which is proportional to the inverse of the DOS at the Fermi level [see Eq.(79) in Rev. Mod. Phys. 73, 515 (2001)]. I would be happy to hear your comments on this. Best regards Mohaddeseh On Mon, Aug 24, 2020 at 1:22 PM Timrov Iurii <[email protected]> wrote: > 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] <[email protected]>u <[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] > Website: academicstaff.uk.ac.ir/moabbasnejad > --------------------------------------------------------- > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- --------------------------------------------------------- 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] Website: academicstaff.uk.ac.ir/moabbasnejad ---------------------------------------------------------
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