<div dir="ltr"><div dir="ltr"><div>Hi Iurii, <br></div><div><br></div><div>First thank you very much for this remark, I did not know that one could not use tot_magnetization and starting_magnetization together. Indeed, this is reported in the Documentation INPUT_PW.def. <br></div><div>At this point, however, I don't see how to make an input for an antiferromagnetic insulating material (which is the goal here). Because with this input, the state is non magnetic: <br></div><div><br></div><div><div><div>&system<br> ibrav =8, celldm(1)=9.107535, celldm(2)=2.17425,<br> celldm(3)=1.263056,<br> nat =28, ntyp = 4, ecutwfc =80.0, ecutrho = 320.0,<br> nspin=2, tot_magnetization=0,<br> lda_plus_u = .true., U_projection_type = 'atomic',<br> Hubbard_U(1)=2.4, Hubbard_U(2)=2.6, ! valeurs Yu et al 2013 =2.4/2.6<br>/&end </div></div></div><div><br></div><div>And if you use this input: <br></div><div><br></div><div>&system<br> ibrav =8, celldm(1)=9.107535, celldm(2)=2.17425,<br> celldm(3)=1.263056,<br> nat =28, ntyp = 4, ecutwfc =${a}.0, ecutrho = ${b}.0,<br> nspin=2,<br> starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5,<br> lda_plus_u = .true., U_projection_type = 'atomic',<br> Hubbard_U(1)=2.5, Hubbard_U(2)=2.5,<br>/&end </div><div><br></div><div>,you have an error message:</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine iosys (1):<br> fixed occupations and lsda need tot_magnetization<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>So as you say, using starting_magnetization imposes using smearing. But if I am correct, smearing means that your material is metallic, and therefore you cannot compute dielectric quantities or effective charges with phonon. Actually, in the INPUT_PW.def file, the word "antiferromagnetic" is only present once, in the "starting_magnetization" definitions. Does that mean that magnetic insulators cannot be treated by Quantum Espresso? <br></div><div><br></div><div>Would you have any hint as to how to extract myself from such a dead end? <br></div><div><br></div><div>Thanks again for your help, <br></div><div><br></div><div>Greetings, <br></div><div><br></div><div>Merlin<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le dim. 16 févr. 2020 à 23:11, Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_2454870331033590078divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Merlin,</p>
<p><br>
</p>
<p>In your input for the PW calculation you have:</p>
<p><br>
</p>
<p><span style="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="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="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="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="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="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="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="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="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">--<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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<hr style="display:inline-block;width:98%">
<div id="gmail-m_2454870331033590078divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Merlin Meheut <<a href="mailto:merlin.meheut@gmail.com" target="_blank">merlin.meheut@gmail.com</a>><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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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" target="_blank">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">
<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>
</div>
</div>
</div>
</div>
</div>
</div>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="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></div></div></div>