<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:Batang;
panose-1:2 3 6 0 0 1 1 1 1 1;}
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:"\@Batang";
panose-1:2 3 6 0 0 1 1 1 1 1;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
span.DefaultFontHxMailStyle
{mso-style-name:"Default Font HxMail Style";
font-family:"Calibri",sans-serif;
color:windowtext;
font-weight:normal;
font-style:normal;
text-decoration:none none;}
span.gmail-m-733223110299088709defaultfonthxmailstyle
{mso-style-name:gmail-m_-733223110299088709defaultfonthxmailstyle;}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style></head><body lang=EN-US link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Dear Mahsa <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Ah ok no error just reached the maximum number of iterations without reaching convergence. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>I would first try to make converge the collinear case ( nspin=2) and then use that density to start the non-collinear calculation if needed. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>As you are using DFT+U you may try to use </span></span>starting_ns_eigenvalue ( <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm478">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm478</a>) for choosing your starting spin occupation. <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Kind regards - Pietro <span class=DefaultFontHxMailStyle><o:p></o:p></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:mahsa.arad1393@gmail.com">M.Golmoammadi</a><br><b>Sent: </b>Saturday, March 6, 2021 2:31 PM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>Re: [QE-users] error in applying magnetic properties offerritebased materials</p></div><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div><p class=MsoNormal> Dear Pietro</p><div><p class=MsoNormal>Thanks for your answer, we didn't observe an explicit error, only 100 iteration runs, but no convergence; and our structure didn't change at all and convergence did not happen. what we think is that convergence did not happen in our system at all, and that is because of not applying <b><u>''high spin'' for Fe</u></b> to this atomic system.</p></div><div><p class=MsoNormal>as an alternative way, we examine this structure with VASP, and there we did not observe convergence problem and converged after a while, but the resulting structure in comparison of experimental data has been changed incredibly.</p></div><div><p class=MsoNormal>I think what can solve our problem is solving convergence problems by applying high spin for Fe atoms in my structure. But I do not know how to introduce high spin to have successful convergence.</p></div><div><p class=MsoNormal>thanks ahead</p></div><div><p class=MsoNormal>Mahsa</p></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Fri, Mar 5, 2021 at 6:21 PM Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> wrote:</p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in'><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-733223110299088709defaultfonthxmailstyle><span style='font-size:12.0pt'>Dear Mahsa </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-733223110299088709defaultfonthxmailstyle><span style='font-size:12.0pt'>The error message you posted is the one of the MPI library. The error message from the program should printed out in the ouput file could you post that one? </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-733223110299088709defaultfonthxmailstyle><span style='font-size:12.0pt'>Regards </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-733223110299088709defaultfonthxmailstyle><span style='font-size:12.0pt'>Pietro </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-733223110299088709defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-733223110299088709defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><div style='border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b>From: </b><a href="mailto:mahsa.arad1393@gmail.com" target="_blank">M.Golmoammadi</a><br><b>Sent: </b>Thursday, March 4, 2021 1:41 PM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>Re: [QE-users] error in applying magnetic properties of ferritebased materials</p></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-733223110299088709defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>It was a spelling error in typing my message. as what you mentioned I set that, noncolin= true and I had that problem as I mentioned. </p><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> best, </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Mahsa </p></div></div></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>On Thu, Mar 4, 2021, 4:04 PM <span style='font-family:"Batang",serif'>박민규</span> <<a href="mailto:minkyupark@ulsan.ac.kr" target="_blank">minkyupark@ulsan.ac.kr</a>> wrote:</p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt'><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Dear Mahsa, </p><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Try to set noncolin = .true.</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Best,</p></div><div><div><div><div><div><div><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='color:black'>==================================================</span></p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='color:black'>Minkyu Park</span></p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='color:black'>Research Institute of Basic Sciences, University of Ulsan,</span></p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='color:black'>93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea</span></p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='color:black'><a href="mailto:minkyupark@ulsan.ac.kr" target="_blank">minkyupark@ulsan.ac.kr</a></span></p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='color:black'>+82-52-259-1473</span></p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='color:black'>==================================================</span></p></div></div></div></div></div></div></div></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;margin-bottom:12.0pt'><o:p> </o:p></p><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>On 4 Mar 2021, at 9:25 PM, M.Golmoammadi <<a href="mailto:mahsa.arad1393@gmail.com" target="_blank">mahsa.arad1393@gmail.com</a>> wrote:</p></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Hi </p><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>I am trying to simulate a magnetic system which is based on ferrite with Quantum Espresso. As the first step, I tried to run ''vc-relax'' input file for monitoring the changes of cell_parameters after running ''relax calculation''. </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>As the fact that my structure is an antiferromagnetic structure, I tried to set spin down and spin up for that in ''pw.input'' file. I set necessary parameters which is needed for spin polarized calculation as you can see here:</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>**************************</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> starting_magnetization(1) = -1.0,<br> starting_magnetization(2) = 1.0,<br> ecutwfc = 30, <br> noncolin = 2,<br> angle1(1) = 55.3663,<br> angle1(2) = -30.0,<br> angle2(1) = 55.3663,<br> angle2(2) = -30.0,<br> lda_plus_u = .true. ,<br> lda_plus_u_kind = 1<br> Hubbard_U(1) = 4,<br> Hubbard_U(2) = 4,</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>********************</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>but, unfortunately, after running the input file, I see this error and my structure didn't have any changes at all. I mean, did not apply any magnetization to this system and structure. I know that the ferrite based structures have high spin polarization and I have to set that in my input file, But I don't know how to do this in my pw input file.</p></div><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>***********************************************</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>=------------------------------------------------------------------------------=<br>-------------------------------------------------------<br><b>Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted.<br>-------------------------------------------------------<br>--------------------------------------------------------------------------<br>mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was:<br><br> Process name: [[29871,1],1]<br> Exit code: 2</b></p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b>******************</b>*******</p></div></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>it is noteworthy that I changed #nstep from 100 to 200, but I didn't observe any changes again. </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>I would be really thankful, if you can help me to solve this problem or suggest a way for introducing high spin ferrite magnetization to a system which QE be able to solve and run that file.</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>best regards</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Mahsa Golmohammadi</p></div></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</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" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p></div></blockquote></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div></blockquote></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</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" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-733223110299088709defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p></div></div></blockquote></div><p class=MsoNormal style='margin-left:4.8pt'>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</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" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>