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<p>Dear <span>Mohaddeseh</span>,</p>
<p><br>
</p>
<p>After the second SCF calculation you have this:</p>
<p><span>> highest occupied, lowest unoccupied level (ev): 13.9838 13.4531</span><br>
</p>
<p><br>
</p>
<p>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).<br>
</p>
<p><br>
</p>
<p>I agree with Mona's comment about pseudos. I suggest to use pseudos from the SSSP library:
<a href="https://www.materialscloud.org/discover/sssp/table/efficiency" class="OWAAutoLink" id="LPlnk59686" previewremoved="true">
https://www.materialscloud.org/discover/sssp/table/efficiency</a> Check also the suggested cutoffs in SSSP.</p>
<p><br>
</p>
<p>Cheers,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><br>
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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 Mona Asadinamin <Mona.a@uga.edu><br>
<b>Sent:</b> Monday, August 24, 2020 5:52:48 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] factorization and broyden mixing erro in hp.x package</font>
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Dear Mohaddeseh;</div>
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<br>
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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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<br>
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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">Graduate student</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)">--------------------------------------</span><br>
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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>
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<div><font color="BA0C2F">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]</font><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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