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Dear Mohaddeseh;</div>
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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. </div>
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<font face="Times New Roman, Times, serif" size="3">Best regards; </font></p>
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<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Center for simulational physics</span></p>
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<span style="font-family:"Times New Roman",Times,serif">University of Georgia</span></p>
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<span style="color:rgb(0,0,0); font-family:"Times New Roman",Times,serif">E</span><span style="font-family:"Times New Roman",Times,serif">mail:</span><span style="font-family:"Times New Roman",Times,serif; color:rgb(149,79,114)"><a href="mailto:mona.a@uga.edu" style="font-family:"Times New Roman",serif; color:rgb(149,79,114)">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu"></a></span><span style="font-family:"Times New Roman",Times,serif"> </span><span style="font-family: "Times New Roman", Times, serif; background: var(--white);">
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Mohad Abbasnejad <mohaddeseh.abbasnejad@gmail.com><br>
<b>Sent:</b> Saturday, August 22, 2020 5:51 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] factorization and broyden mixing erro in hp.x package</font>
<div> </div>
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<div><font color="BA0C2F">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]</font><br>
<br>
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<div dir="ltr">
<div dir="ltr">Hello Dear QE users,
<div dir="ltr"></div>
<br>
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:<br>
<br>
&control<br>
calculation='scf',<br>
verbosity = 'low',<br>
restart_mode = 'from_scratch',<br>
prefix = 'my_file',<br>
tstress = .true.,<br>
tprnfor = .true.,<br>
forc_conv_thr = 1.0D-4 ,<br>
pseudo_dir ='./',<br>
outdir='./tmp',<br>
nstep=3000,<br>
wf_collect=.true.<br>
verbosity='high'<br>
/ <br>
<br>
&SYSTEM<br>
ibrav=0,<br>
nat=10,<br>
ntyp=3,<br>
ecutwfc=42,<br>
ecutrho=420,<br>
occupations='smearing',<br>
degauss=0.001,<br>
smearing='mv',<br>
nspin = 2,<br>
starting_magnetization(1) = 0.5,<br>
starting_magnetization(2) = -0.5,<br>
lda_plus_u = .true.,<br>
lda_plus_u_kind = 0,<br>
U_projection_type = 'atomic',<br>
Hubbard_U(1) = 1.d-8<br>
Hubbard_U(2) = 1.d-8<br>
<br>
/<br>
&electrons<br>
mixing_beta = 0.7,<br>
conv_thr = 1.0d-10,<br>
electron_maxstep=600,<br>
/ <br>
&IONS<br>
ion_dynamics = 'bfgs',<br>
/<br>
&cell <br>
cell_dynamics = 'bfgs',<br>
/<br>
<br>
ATOMIC_SPECIES <br>
Ti1 47.867 Ti.pbe-sp-van_ak.UPF<br>
Ti2 47.867 Ti.pbe-sp-van_ak.UPF<br>
O 15.9994 O.pbe-van_ak.UPF<br>
<br>
K_POINTS {automatic}<br>
4 4 4 0 0 0<br>
<br>
CELL_PARAMETERS (bohr)<br>
4.800141587 2.771363038 8.781343859<br>
-4.800141587 2.771363038 8.781343859<br>
0.000000000 -5.542726075 8.781343859<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
Ti1 0.654936732 0.654936732 0.654936732<br>
Ti2 0.345063271 0.345063271 0.345063271<br>
Ti2 0.845063271 0.845063271 0.845063271<br>
Ti1 0.154936732 0.154936732 0.154936732<br>
O 0.063790525 0.436209470 0.750000001<br>
O 0.936209470 0.563790525 0.250000001<br>
O 0.436209470 0.750000001 0.063790525<br>
O 0.563790525 0.250000001 0.936209470<br>
O 0.750000001 0.063790525 0.436209470<br>
O 0.250000001 0.936209470 0.563790525<br>
<br>
and the second scf input for making the occupation fixed is as follow:<br>
<br>
<br>
calculation='scf',<br>
verbosity = 'low',<br>
restart_mode = 'from_scratch',<br>
prefix = 'my_file',<br>
tstress = .true.,<br>
tprnfor = .true.,<br>
forc_conv_thr = 1.0D-4 ,<br>
pseudo_dir ='./',<br>
outdir='./tmp',<br>
nstep=3000,<br>
wf_collect=.true.<br>
verbosity='high'<br>
/ <br>
<br>
&SYSTEM<br>
ibrav=0,<br>
nat=10,<br>
ntyp=3,<br>
ecutwfc=42,<br>
ecutrho=420,<br>
occupations='fixed',<br>
nspin = 2,<br>
tot_magnetization = 0.00 ,<br>
lda_plus_u = .true.,<br>
lda_plus_u_kind = 0,<br>
U_projection_type = 'atomic',<br>
Hubbard_U(1) = 1.d-8,<br>
Hubbard_U(2) = 1.d-8,<br>
nbnd = 50,<br>
/<br>
&electrons<br>
mixing_beta = 0.7,<br>
conv_thr = 1.0d-15,<br>
electron_maxstep=600,<br>
startingpot = 'file',<br>
startingwfc = 'file',<br>
/ <br>
&IONS<br>
ion_dynamics = 'bfgs',<br>
/<br>
&cell <br>
cell_dynamics = 'bfgs',<br>
/<br>
<br>
ATOMIC_SPECIES <br>
Ti1 47.867 Ti.pbe-sp-van_ak.UPF<br>
Ti2 47.867 Ti.pbe-sp-van_ak.UPF<br>
O 15.9994 O.pbe-van_ak.UPF<br>
<br>
K_POINTS {automatic}<br>
4 4 4 0 0 0<br>
<br>
CELL_PARAMETERS (bohr)<br>
4.800141587 2.771363038 8.781343859<br>
-4.800141587 2.771363038 8.781343859<br>
0.000000000 -5.542726075 8.781343859<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
Ti1 0.654936732 0.654936732 0.654936732<br>
Ti2 0.345063271 0.345063271 0.345063271<br>
Ti2 0.845063271 0.845063271 0.845063271<br>
Ti1 0.154936732 0.154936732 0.154936732<br>
O 0.063790525 0.436209470 0.750000001<br>
O 0.936209470 0.563790525 0.250000001<br>
O 0.436209470 0.750000001 0.063790525<br>
O 0.563790525 0.250000001 0.936209470<br>
O 0.750000001 0.063790525 0.436209470<br>
O 0.250000001 0.936209470 0.563790525<br>
<br>
<br>
<br>
my input hp.x is as follow<br>
<br>
&inputhp<br>
prefix = 'my_file',<br>
outdir='./tmp',<br>
nq1=2, nq2=2, nq3=2<br>
conv_thr_chi = 1.0d-8,<br>
iverbosity = 2<br>
/<br>
<br>
####################################################################################<br>
After some houres running the program , I am faced with this error:<br>
<br>
factorization<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
Error in routine broyden (3):<br>
stopping ...<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 69 from broyden : error # 3 factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
<br>
Could someone leave their comments on this error.<br>
Any help would be appreciated.<br>
<br>
Best<br>
Mohaddeseh<br clear="all">
<br>
-- <br>
<div dir="ltr" class="x_gmail_signature">---------------------------------------------------------<br>
Mohaddeseh Abbasnejad, <br>
Assistant Professor of Physics,<br>
Faculty of Physics, <br>
Shahid Bahonar University of Kerman,<br>
Kerman, Iran<br>
P.O. Box 76169-133<br>
Tel: +98 34 31322199<br>
Fax: +98 34 33257434<br>
Cellphone: +98 917 731 7514<br>
E-Mail: <a href="mailto:mohaddeseh.abbasnejad@gmail.com" target="_blank">mohaddeseh.abbasnejad@gmail.com</a><br>
Website: <a href="http://academicstaff.uk.ac.ir/moabbasnejad" target="_blank">academicstaff.uk.ac.ir/moabbasnejad</a>
<br>
---------------------------------------------------------<br>
<br>
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