[QE-users] factorization and broyden mixing error

[Mohad Abbasnejad]

Dear QE users,
Hello

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
---------------------------------------------------------
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