[QE-users] factorization and broyden mixing erro in hp.x package
Timrov Iurii
iurii.timrov at epfl.ch
Mon Aug 24 13:31:21 CEST 2020
Dear Mohaddeseh,
I understand that using DFT+U you can open a gap in your system. But at the DFT level it is metallic, therefore you should treat it as such (when computing U starting from the DFT ground state). Then, when you get the U value, you need to perform DFT+U calculation using the two-step procedure as you were doing in the beginning, and then perform phonon+U calculations.
> If I do phonon calculation with smearing occupation, does it make a problem for phonon calculations?
Yes. Recently there was a discussion about this problem on the pw_forum: please check the archive. In short: use the two-step procedure using DFT+U if your system has a gap and then compute phonons on top of the DFT+U ground state.
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 Mohad Abbasnejad <mohaddeseh.abbasnejad at gmail.com>
Sent: Monday, August 24, 2020 12:37:24 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] factorization and broyden mixing erro in hp.x package
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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Mona Asadinamin <Mona.a at uga.edu<mailto:Mona.a at uga.edu>>
Sent: Monday, August 24, 2020 5:52:48 AM
To: users at lists.quantum-espresso.org<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Mohad Abbasnejad <mohaddeseh.abbasnejad at gmail.com<mailto:mohaddeseh.abbasnejad at gmail.com>>
Sent: Saturday, August 22, 2020 5:51 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org<mailto: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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---------------------------------------------------------
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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