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<p>Dear Merlin,</p>
<p><br>
</p>
<p>Total magnetization must be zero for an antiferromagnetic insulator. Hence, some deviation from zero that you obtain is probably a numerical noise (I would check the convergence of the results: reduce
<span>conv_thr</span>, increase the size of the k mesh, etc., and relax well the structure).
<br>
</p>
<p><br>
</p>
<p><span>> If I wanted to be closer to the smearing calculation, I would have to consider nocolin=.true., is that right?
</span><br>
</p>
<p><br>
</p>
<p>DFPT+U with noncolin=.true. is not implemented.</p>
<p><br>
</p>
<p>Greetings,</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>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
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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>
</font></div>
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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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<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> Wednesday, February 19, 2020 12:38:08 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] non-convergency of DFPT+U calculation</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div dir="ltr">
<div>Dear Iurii, <br>
</div>
<div><br>
</div>
<div>Thank you again for your help! So far, the Example02 seems quite clear to me, although it will take me some time to apply it to my system and check that everything is working. One quick question, though: in my case, the "total magnetization" obtained from
the first calculation (with smearing) is non-zero and non-integer: "total magnetization = -0.63 Bohr mag/cell" (which makes sense since I have two different sites). As I understand it, for the second calculation, the variable tot_magnetization should
be integer, so I can only take it equal to 0 or 1 here (I tried with 0, I don't know which is better). If I wanted to be closer to the smearing calculation, I would have to consider nocolin=.true., is that right?
<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 mar. 18 févr. 2020 à 17:32, 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_8546846971254182096divtagdefaultwrapper" 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><span>> Does that mean that magnetic insulators cannot be treated by Quantum Espresso?
</span><br>
</p>
<p><br>
</p>
<p>It is possible to model magnetic insulators in Quantum ESPRESSO. I am using the procedure described in
<span>q-e-qe-6.5/HP/examples/example02</span>/<span>README</span>. If the description in README file is not clear enough, please let me know.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><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>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><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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<div id="gmail-m_8546846971254182096divRplyFwdMsg" 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> Tuesday, February 18, 2020 5:21:46 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] non-convergency of DFPT+U calculation</font>
<div> </div>
</div>
<div>
<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" target="_blank">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_8546846971254182096gmail-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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<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><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>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper"><a href="http://people.epfl.ch/265334" id="gmail-m_8546846971254182096gmail-m_2454870331033590078LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
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<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>
_______________________________________________<br>
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>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<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">
<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>
_______________________________________________<br>
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>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<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>
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