[QE-users] factorization and broyden mixing erro in hp.x package

Mohad Abbasnejad mohaddeseh.abbasnejad at gmail.com
Mon Aug 24 12:37:24 CEST 2020


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 <iurii.timrov at epfl.ch> 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 <users-bounces at lists.quantum-espresso.org> on behalf of
> Mona Asadinamin <Mona.a at uga.edu>
> *Sent:* Monday, August 24, 2020 5:52:48 AM
> *To:* users at lists.quantum-espresso.org
> *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:mona.a at uga.ed <mona.a at uga.edu>u <mona.a at uga.edu>
>
>
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Mohad Abbasnejad <mohaddeseh.abbasnejad at gmail.com>
> *Sent:* Saturday, August 22, 2020 5:51 PM
> *To:* users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> *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:     mohaddeseh.abbasnejad at gmail.com
> Website:  academicstaff.uk.ac.ir/moabbasnejad
> ---------------------------------------------------------
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> 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:     mohaddeseh.abbasnejad at gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad
---------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200824/f85c91c2/attachment.html>


More information about the users mailing list