[QE-users] factorization and broyden mixing erro in hp.x package
Mona Asadinamin
Mona.a at uga.edu
Mon Aug 24 05:52:48 CEST 2020
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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