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<p>Dear Bhamu,<br>
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<p><font size="4">> conv_thr = 1.0000000000d-06</font><br>
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<p>In addition to Matteo's comments I would suggest to converge better the ground state. Indeed, something strange is happening at the 4th iteration - a detailed inspection of the output files is needed, but please check what Matteo wrote.<br>
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<p>HTH</p>
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<p>Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><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 Matteo Cococcioni <matteo.cococcioni@unipv.it><br>
<b>Sent:</b> Wednesday, December 1, 2021 9:47:06 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] convergence issue in DFT_U+V calculation</font>
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<div>the fourth iteration does not look too good to me as the U for Fe2 is suddenly going from 4.31 to 0.7.</div>
<div>Fe3O4 is a difficult system of its own. are you sure that all the Fe1 are of the same kind (3+)? The system is for sure</div>
<div>a mixed valence one but I don't remember how this matches its magnetic structure. Are you relaxing the structure in between?</div>
<div>Maybe because of the structure changes hp is not recognizing the neighbors it had before for each Fe.</div>
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<div>Regards,</div>
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<div>Matteo<br>
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<div dir="ltr" class="gmail_attr">Il giorno mer 1 dic 2021 alle ore 06:07 Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> ha scritto:<br>
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<div class="gmail_default" style="font-size:large">Dear Iurii,</div>
<div class="gmail_default" style="font-size:large">This is from the calculation without nbnd in QE input file (QE input and HP input are supplied at the end of this email).</div>
<div class="gmail_default" style="font-size:large">I am trying to get a converged value of U+V. Up to four steps, all the calculations seem to be fine (other than the converged value of U+V). But in the 5th step, I see that my calculations are not converging.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I am getting this message:</div>
<div class="gmail_default" style="font-size:large"> atom # 5 q point # 3 iter # 180<br>
chi: 1 -83.8242814567 residue: 103.6191835332<br>
chi: 2 -83.8242814548 residue: 103.6191835384<br>
chi: 3 ************** residue: 381.0626501229<br>
chi: 4 ************** residue: 326.7198566114<br>
chi: 5 317.5473216386 residue: 329.6382092529<br>
chi: 6 ************** residue: 580.5784405595<br>
chi: 7 9.0496504843 residue: 1.9763844786<br>
chi: 8 -6.2884312048 residue: 21.8495062869<br>
chi: 9 9.0496505082 residue: 1.9763845088<br>
chi: 10 -6.2884312084 residue: 21.8495062832<br>
chi: 11 10.2338160751 residue: 7.3557134894<br>
chi: 12 -5.1687829951 residue: 22.9825921172<br>
chi: 13 6.7503553298 residue: 7.1360232476<br>
chi: 14 -3.9982889995 residue: 27.0388948104<br>
Average number of iter. to solve lin. system: 23.6<br>
Total CPU time : 63284.6 s<br>
</div>
<div class="gmail_default" style="font-size:large">###################</div>
<div class="gmail_default" style="font-size:large"> atom # 5 q point # 3 iter # 274<br>
chi: 1 ************** residue: **************<br>
chi: 2 ************** residue: **************<br>
chi: 3 ************** residue: **************<br>
chi: 4 ************** residue: **************<br>
chi: 5 ************** residue: **************<br>
chi: 6 ************** residue: **************<br>
chi: 7 ************** residue: 78.8265104616<br>
chi: 8 190.5140692168 residue: **************<br>
chi: 9 ************** residue: 78.8264974402<br>
chi: 10 190.5140679621 residue: **************<br>
chi: 11 ************** residue: **************<br>
chi: 12 544.1915326984 residue: **************<br>
chi: 13 ************** residue: **************<br>
chi: 14 ************** residue: **************<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">U+V value from four completed calculations is given below:</div>
<div class="gmail_default" style="font-size:large"><br>
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<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">site n. type label spin new_type new_label Hubbard U (eV)<br>
1 1 Fe1 1 1 Fe1 5.1791<br>
5 2 Fe2 -1 2 Fe2 5.0962<br>
7 3 O 0 3 O 7.1203<br>
<br>
site n. type label spin new_type new_label Hubbard U (eV)<br>
1 1 Fe1 1 1 Fe1 5.6013<br>
5 2 Fe2 -1 2 Fe2 4.3164<br>
7 3 O 0 3 O 7.5401<br>
<br>
site n. type label spin new_type new_label Hubbard U (eV)<br>
1 1 Fe1 1 1 Fe1 5.6013<br>
5 2 Fe2 -1 2 Fe2 4.3164<br>
7 3 O 0 3 O 7.5401<br>
<br>
site n. type label spin new_type new_label Hubbard U (eV)<br>
1 1 Fe1 1 1 Fe1 4.4843<br>
5 2 Fe2 -1 2 Fe2 0.7259<br>
7 3 O 0 3 O 7.3480<br>
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<div class="gmail_default" style="font-size:large"><br>
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<div class="gmail_default" style="font-size:large"><br>
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<div class="gmail_default" style="font-size:large">I do not think changing "conv_thr_chi" will help here as the number is still oscillating in integer values.</div>
<div class="gmail_default" style="font-size:large"><br>
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<div class="gmail_default" style="font-size:large">What suggestions do you have for this situation?</div>
<div class="gmail_default" style="font-size:large"><br>
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<div class="gmail_default" style="font-size:large"><br>
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<div class="gmail_default" style="font-size:large">HP input file:</div>
<div class="gmail_default" style="font-size:large"><br>
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<div class="gmail_default" style="font-size:large"> &inputhp<br>
prefix = 'pwscf',<br>
niter_max=300<br>
outdir = './temp/',<br>
nq1 = 2, nq2 = 2, nq3 = 2,<br>
conv_thr_chi = 1.0d-5,<br>
find_atpert = 1<br>
docc_thr=1.d-3<br>
!disable_type_analysis=.true.,<br>
/<br>
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<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">
<div class="gmail_default">QE input file:</div>
<div class="gmail_default">&CONTROL<br>
calculation = 'vc-relax'<br>
restart_mode='from_scratch',<br>
etot_conv_thr = 1.4000000000d-04<br>
forc_conv_thr = 1.0000000000d-04<br>
outdir = './temp/'<br>
prefix = 'pwscf'<br>
pseudo_dir = '~/PPs/jana_2/'<br>
tprnfor = .true.<br>
tstress = .true.<br>
verbosity = 'high'<br>
/<br>
&SYSTEM<br>
degauss = 0.022<br>
ecutrho = 320<br>
ecutwfc = 40<br>
occupations = 'smearing' , smearing = 'mp'<br>
ibrav = 0<br>
nat = 14<br>
nosym = .false.<br>
ntyp = 3<br>
nspin=2<br>
starting_magnetization(1) = 0.8<br>
starting_magnetization(2) = -0.8<br>
starting_magnetization(3) = 0.0<br>
<br>
lda_plus_u = .true.,<br>
lda_plus_u_kind = 2,<br>
U_projection_type = 'ortho-atomic',<br>
!Hubbard_V(1,1,1) = 1.d-8<br>
!Hubbard_V(5,5,1) = 1.d-8<br>
!Hubbard_V(7,7,1) = 1.d-8<br>
Hubbard_parameters = 'file'<br>
<br>
<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.0000000000d-06<br>
electron_maxstep = 400<br>
mixing_beta = 1.5000000000d-01<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs'<br>
/<br>
&CELL<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Fe1 55.845 Fe.pbe-nd-rrkjus.UPF<br>
Fe2 55.845 Fe.pbe-nd-rrkjus.UPF<br>
O 15.9994 O.pbe-rrkjus.UPF<br>
ATOMIC_POSITIONS (crystal)<br>
Fe1 0.0000000000 -0.0000000000 -0.0000000000<br>
Fe1 0.5000000000 0.0000000000 0.0000000000<br>
Fe1 0.9999999892 0.5000000216 -0.0000000000<br>
Fe1 0.9999999965 0.9999999956 0.5000000115<br>
Fe2 0.3749993721 0.3749993349 0.3750019210<br>
Fe2 0.6250006225 0.6250006532 0.6249981020<br>
O 0.2454868415 0.2454868399 0.2454949640<br>
O 0.7545131845 0.7545131098 0.7545050345<br>
O 0.7635313546 0.2454868399 0.2454949640<br>
O 0.2364686713 0.7545131098 0.7545050345<br>
O 0.2454868307 0.7635313746 0.2454949640<br>
O 0.7545132523 0.2364686217 0.7545050345<br>
O 0.2454908593 0.2454908222 0.7635274591<br>
O 0.7545090629 0.7545091741 0.2364725394<br>
<br>
CELL_PARAMETERS (angstrom)<br>
5.944682649 0.000000000 0.000000000<br>
2.972341325 5.148246192 0.000000000<br>
2.972341325 1.716082064 4.853885701<br>
<br>
K_POINTS automatic<br>
7 7 7 0 0 0<br>
</div>
<div class="gmail_default"><br>
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<div class="gmail_default"><br>
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<div class="gmail_default">Regards</div>
<div class="gmail_default">Bhamu</div>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
</div>
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-- <br>
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<div>Matteo Cococcioni<br>
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<div>Department of Physics<br>
</div>
University of Pavia<br>
Via Bassi 6, I-27100 Pavia, Italy<br>
tel +39-0382-987485<br>
<div>e-mail <a href="mailto:lucio.andreani@unipv.it" target="_blank">matteo.cococcioni@unipv.it</a></div>
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