<div dir="ltr"><div dir="ltr">Dear Dr. Kumar</div><div dir="ltr"><br></div><div dir="ltr">I believe this QE's FAQ link may help you:</div><div dir="ltr"><a href="https://www.quantum-espresso.org/resources/faq/self-consistency#6.2">https://www.quantum-espresso.org/resources/faq/self-consistency#6.2</a></div><div dir="ltr"><br></div><div dir="ltr">Otherwise, or simultaneously, you can check the mixing_mode option: mixing_mode = 'local-TF'.</div><div dir="ltr"><br></div><div dir="ltr"><br></div><div>Hope it helps.</div><div><br></div><div>Best regards,</div><div dir="ltr"><br></div><div dir="ltr"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Marcelo Albuquerque</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Ph.D. Candidate</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><font size="1"> Physics Institute</font></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="color:rgb(0,0,0);font-family:monospace;font-size:x-small;text-align:center"><div style="text-align:left"><i>Fluminense Federal University (UFF)</i></div></i><div><div><div style="text-align:left"><font face="monospace" color="#000000" size="1"><i style="background-color:rgb(255,255,255)"> Niterói/RJ - Brazil</i></font></div></div></div><div><div dir="ltr"><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 2, 2021 at 8:01 AM Dr. SUNIL KUMAR wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Developers and users of QE.<br>
I am struggling to optimize the structure of strontium hexaferrite durin<br>
relax calculation of DFT using QE as given in the following script and<br>
attached snapshot. It is taking too much time and send some unexpected<br>
error as<br>
<br>
convergence NOT achieved after 100 iterations: stoppingv<br>
or<br>
convergence NOT achieved after 200 iterations: stopping<br>
<br>
Can anyone suggest me any modification in the following script.<br>
I will be too much grateful.<br>
Thanks<br>
With regards<br>
SUNIL<br>
<br>
&CONTROL<br>
calculation = "relax"<br>
prefix = "espresso"<br>
tprnfor = .TRUE.<br>
tstress = .TRUE.<br>
wf_collect = .TRUE.<br>
verbosity = 'high'<br>
disk_io = 'high'<br>
forc_conv_thr = 1.00000e-03<br>
nstep = 200<br>
pseudo_dir = "/home/pseudopot"<br>
outdir = "./outdir"<br>
wfcdir = "./wfcdir"<br>
/<br>
<br>
&SYSTEM<br>
a = 5.99774e+00<br>
c = 2.33482e+01<br>
degauss = 1.00000e-02<br>
ecutrho = 250<br>
ecutwfc = 25<br>
ibrav = 4<br>
nat = 64<br>
nspin = 2<br>
ntyp = 3<br>
occupations = "smearing"<br>
smearing = "gaussian"<br>
starting_magnetization(1) = 0.00000e+00<br>
starting_magnetization(2) = 0.2<br>
starting_magnetization(3) = 0.00000e+00<br>
lda_plus_u = .true.<br>
lda_plus_u_kind = 0<br>
Hubbard_U(2) = 4<br>
Hubbard_J(1,1) = 0<br>
Hubbard_J(2,2) = 1<br>
<br>
/<br>
<br>
&ELECTRONS<br>
conv_thr = 1.00000e-06<br>
electron_maxstep = 500<br>
mixing_beta = 4.00000e-01<br>
startingpot = "atomic"<br>
startingwfc = "atomic+random"<br>
<br>
/<br>
<br>
&IONS<br>
ion_dynamics = "bfgs"<br>
/<br>
<br>
&CELL<br>
/<br>
<br>
<br>
K_POINTS {automatic}<br>
3 3 1 0 0 0<br>
<br>
ATOMIC_SPECIES<br>
Sr 87.62000 Sr.pbe-nsp-van.UPF<br>
Fe 55.84500 Fe.pbe-nd-rrkjus.UPF<br>
O 15.99940 O.pbe-rrkjus.UPF<br>
<br>
ATOMIC_POSITIONS {angstrom}<br>
Sr -0.000000 3.462796 17.511161<br>
Sr 2.998869 1.731398 5.837054<br>
Fe 0.000000 0.000000 0.000000<br>
Fe 0.000000 0.000000 11.674107<br>
Fe 0.000000 0.000000 17.511161<br>
Fe 0.000000 0.000000 5.837054<br>
Fe 2.998869 1.731398 22.706489<br>
Fe -0.000000 3.462796 0.641726<br>
Fe -0.000000 3.462796 11.032382<br>
Fe 2.998869 1.731398 12.315833<br>
Fe 2.998869 1.731398 18.887702<br>
Fe -0.000000 3.462796 4.460513<br>
Fe -0.000000 3.462796 7.213594<br>
Fe 2.998869 1.731398 16.134621<br>
Fe 2.998869 3.447345 2.560692<br>
Fe 1.512816 0.873424 2.560692<br>
Fe 4.484923 0.873424 2.560692<br>
Fe 0.000000 1.746849 20.787523<br>
Fe 1.486054 4.320769 20.787523<br>
Fe -1.486054 4.320769 20.787523<br>
Fe 0.000000 1.746849 14.234800<br>
Fe 1.486054 4.320769 14.234800<br>
Fe -1.486054 4.320769 14.234800<br>
Fe 2.998869 3.447345 9.113415<br>
Fe 1.512816 0.873424 9.113415<br>
Fe 4.484923 0.873424 9.113415<br>
O 0.000000 0.000000 19.782055<br>
O 0.000000 0.000000 3.566160<br>
O 0.000000 0.000000 8.107948<br>
O 0.000000 0.000000 15.240267<br>
O 2.998869 1.731398 1.300869<br>
O -0.000000 3.462796 22.047346<br>
O -0.000000 3.462796 12.974977<br>
O 2.998869 1.731398 10.373238<br>
O 2.998869 3.294521 17.511161<br>
O 1.645165 0.949836 17.511161<br>
O 4.352574 0.949836 17.511161<br>
O 0.000000 1.899672 5.837054<br>
O 1.353705 4.244357 5.837054<br>
O -1.353705 4.244357 5.837054<br>
O 2.998869 3.580534 22.111857<br>
O 1.397470 0.806830 22.111857<br>
O 4.600268 0.806830 22.111857<br>
O 0.000000 1.613659 1.236358<br>
O 1.601399 4.387364 1.236358<br>
O -1.601399 4.387364 1.236358<br>
O 0.000000 1.613659 10.437749<br>
O 1.601399 4.387364 10.437749<br>
O -1.601399 4.387364 10.437749<br>
O 2.998869 3.580534 12.910466<br>
O 1.397470 0.806830 12.910466<br>
O 4.600268 0.806830 12.910466<br>
O 0.000000 5.134086 19.813669<br>
O -1.447380 2.627150 19.813669<br>
O 1.447380 2.627150 19.813669<br>
O 2.998869 0.060107 3.534546<br>
O 4.446249 2.567043 3.534546<br>
O 1.551489 2.567043 3.534546<br>
O 2.998869 0.060107 8.139561<br>
O 4.446249 2.567043 8.139561<br>
O 1.551489 2.567043 8.139561<br>
O 0.000000 5.134086 15.208654<br>
O -1.447380 2.627150 15.208654<br>
O 1.447380 2.627150 15.208654<br>
<br>
<br>
Dr. Sunil Kumar<br>
Ph.D (Chemical Engg. IIT Delhi)<br>
M.Tech (Chemical Engg. IIT Delhi)<br>
B.Tech (Chemical Engg. IET-CSJMU Kanpur)<br>
Scientist-C and Assistant Professor<br>
CSIR-National Metallurgical Laboratory Jamshedpur-831007<br>
<a href="http://www.nmlindia.org/" rel="noreferrer" target="_blank">http://www.nmlindia.org/</a><br>
<a href="https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra" rel="noreferrer" target="_blank">https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra</a><br>
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