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

Timrov Iurii iurii.timrov at epfl.ch
Mon Aug 24 10:52:20 CEST 2020


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<mailto:mona.a at uga.edu>u<mailto: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<mailto:mohaddeseh.abbasnejad at gmail.com>
Website:  academicstaff.uk.ac.ir/moabbasnejad<http://academicstaff.uk.ac.ir/moabbasnejad>
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