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<p>Dear Merlin,</p>
<p><br>
</p>
<p>In your input for the PW calculation you have:</p>
<p><br>
</p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> tot_magnetization=0,</span><br style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">
<span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5</span><br>
</p>
<p><br>
</p>
<p>tot_magnetization and starting_magnetization must not be used together (please check the documentation). Moreover, starting_magnetization must be used with occupations='smearing', but I do not see smearing in your input. Is the ground state metallic or insulating? </p>
<p><br>
</p>
<p>How many representations do you have in total? And only #23 diverges?</p>
<p><br>
</p>
<p>Not sure this will help, but you may try to use dual = ecutrho/ecutwfc = 12, with ecutwfc=80 Ry. </p>
<p><br>
</p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> Si 27.9769 Si.pz2.UPF</span><br style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">
<span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> O 15.9949 O.pz.UPF</span><br>
</p>
<p><br>
</p>
<p>I do not know what are these pseudos, and how good/bad are they. You can try to check the SSSP library.</p>
<p><br>
</p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> Fe1 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF </span><br style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">
<span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> Fe2 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF</span><br>
</p>
<p><br>
</p>
<p>Also for these I would check the <span style="font-size: 12pt;">SSSP library.</span></p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<p><span style="font-size: 12pt;">Greetings,</span></p>
<p><span style="font-size: 12pt;">Iurii</span></p>
<p><br>
</p>
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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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<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 Merlin Meheut <merlin.meheut@gmail.com><br>
<b>Sent:</b> Sunday, February 16, 2020 9:22:57 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] non-convergency of DFPT+U calculation</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Dear PWSCF users, <br>
</div>
<div><br>
</div>
<div>I am trying to realize a phonon calculation (at gamma) with +U on fayalite (olivine structure Fe2SiO4) with anti-ferromagnetic configuration , and whether the calculation goes fine without +U, I have one representation (#23) that systematically fails to
converge when I add a +U. I tried several values for the +U (0.5, 2.5, 4), several functionals (PZ, PBE), but the result is always the same. I have used QE versions 6.4 and 6.4.1 on two different computing centers . Would you have any idea about the reasons
for such a failure? I am specifically worried by one output message: "Atomic wfc used for the DFT+U projector are NOT orthogonalized", but I don't know how to fix that.
<br>
</div>
<div><br>
</div>
<div>Here are examples of my scf and ph inputs, and the failing ph output: <br>
</div>
<div><br>
</div>
<div>scf:<br>
&control<br>
calculation = 'scf',<br>
(...)<br>
tprnfor = .true.,<br>
tstress = .true.,<br>
/&end<br>
&system<br>
ibrav =0, celldm(1)=9.107535, <br>
nat =28, ntyp = 4, ecutwfc =80.0, ecutrho = 320.0,<br>
nspin=2, tot_magnetization=0,<br>
starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5,<br>
lda_plus_u = .true., U_projection_type = 'atomic',<br>
Hubbard_U(1)=2.4, Hubbard_U(2)=2.6<br>
/&end <br>
&electrons<br>
electron_maxstep = 150,<br>
conv_thr = 1.d-11,<br>
mixing_mode = 'plain',<br>
startingwfc = 'atomic',<br>
mixing_beta = 0.3,<br>
/&end<br>
ATOMIC_SPECIES<br>
Fe1 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF <br>
Fe2 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF<br>
Si 27.9769 Si.pz2.UPF<br>
O 15.9949 O.pz.UPF<br>
(...)</div>
<div><br>
</div>
<div>ph input: <br>
</div>
<div> &inputph<br>
amass(1)=55.9349,<br>
amass(2)=55.9349,<br>
amass(3)=27.9769,<br>
amass(4)=15.9949,<br>
alpha_mix(1) = 0.5,<br>
! ldisp=.true., nq1=2, nq2=2, nq3=2,<br>
tr2_ph = 1.0D-17,<br>
prefix='FAYA2',<br>
fildyn='mat.$PREFIX',<br>
lraman=.false.,<br>
epsil =.false.,<br>
trans =.true.,<br>
zue = .false.,<br>
zeu= .false.,<br>
start_irr=23,<br>
last_irr=23, <br>
outdir ='./',<br>
/&end<br>
0.0 0.0 0.0<br>
</div>
<div><br>
</div>
<div>ph output: <br>
</div>
<div> Representation # 23 mode # 23<br>
<br>
Self-consistent Calculation<br>
<br>
iter # 1 total cpu time : 58.7 secs <a href="http://av.it">av.it</a>.: 8.5<br>
thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.045E-06<br>
<br>
iter # 2 total cpu time : 62.9 secs <a href="http://av.it">av.it</a>.: 23.0<br>
thresh= 1.022E-04 alpha_mix = 0.500 |ddv_scf|^2 = 2.668E-04<br>
<br>
iter # 3 total cpu time : 66.4 secs <a href="http://av.it">av.it</a>.: 17.5<br>
thresh= 1.633E-03 alpha_mix = 0.500 |ddv_scf|^2 = 3.033E-03<br>
<br>
iter # 4 total cpu time : 69.0 secs <a href="http://av.it">av.it</a>.: 11.0<br>
thresh= 5.508E-03 alpha_mix = 0.500 |ddv_scf|^2 = 5.602E-02<br>
<br>
iter # 5 total cpu time : 73.0 secs <a href="http://av.it">av.it</a>.: 15.5<br>
thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.238E+00<br>
<br>
iter # 6 total cpu time : 76.7 secs <a href="http://av.it">av.it</a>.: 19.5<br>
thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 2.841E+01<br>
<br>
iter # 7 total cpu time : 80.9 secs <a href="http://av.it">av.it</a>.: 23.0<br>
thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 6.534E+02<br>
<br>
iter # 8 total cpu time : 85.3 secs <a href="http://av.it">av.it</a>.: 24.5<br>
thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.446E+04<br>
<br>
iter # 9 total cpu time : 90.1 secs <a href="http://av.it">av.it</a>.: 27.5<br>
thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 3.214E+05<br>
<br>
iter # 10 total cpu time : 95.5 secs <a href="http://av.it">av.it</a>.: 30.0<br>
thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 7.200E+06</div>
<div><br>
</div>
<div>(.....)<br>
</div>
<div><br>
</div>
<div>Thank you in advance for your help! Feel free to ask for any further calculation details.<br>
</div>
<div><br>
</div>
<div>Regards, <br>
</div>
<div>-- <br>
<div dir="ltr" data-smartmail="gmail_signature">
<div dir="ltr">Merlin Méheut<br>
adresse labo:<br>
GET - OMP - Université Paul Sabatier <br>
14 avenue Edouard Belin<br>
31400 Toulouse<br>
FRANCE <br>
tel: (+33) 5 61 33 26 17<br>
<br>
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