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--></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'>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? <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Regards <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Pietro <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>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>Thursday, March 4, 2021 1:41 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 of ferritebased 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>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><o:p> </o:p></p><div><p class=MsoNormal> best, </p></div><div><p class=MsoNormal>Mahsa </p></div></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Thu, Mar 4, 2021, 4:04 PM <span style='font-family:"Batang",serif'>박민규</span> <<a href="mailto:minkyupark@ulsan.ac.kr">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-right:0in'><div><p class=MsoNormal>Dear Mahsa, </p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Try to set noncolin = .true.</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Best,</p></div><div><div><div><div><div><div><div><div><p class=MsoNormal><span style='color:black'>==================================================<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='color:black'>Minkyu Park<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='color:black'>Research Institute of Basic Sciences, University of Ulsan,<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='color:black'>93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='color:black'><a href="mailto:minkyupark@ulsan.ac.kr" target="_blank">minkyupark@ulsan.ac.kr</a><o:p></o:p></span></p></div><div><p class=MsoNormal><span style='color:black'>+82-52-259-1473<o:p></o:p></span></p></div><div><p class=MsoNormal><span style='color:black'>==================================================<o:p></o:p></span></p></div></div></div></div></div></div></div></div><div><p class=MsoNormal><br><br></p><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><p class=MsoNormal>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><o:p> </o:p></p><div><div><p class=MsoNormal>Hi </p><div><p class=MsoNormal>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>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>**************************</p></div><div><p class=MsoNormal> 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>********************</p></div><div><p class=MsoNormal>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>***********************************************</p></div><div><p class=MsoNormal>=------------------------------------------------------------------------------=<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><b>******************</b>*******</p></div></div><div><p class=MsoNormal>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>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><o:p> </o:p></p></div><div><p class=MsoNormal>best regards</p></div><div><p class=MsoNormal>Mahsa Golmohammadi</p></div></div><p class=MsoNormal>_______________________________________________<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><o:p> </o:p></p></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>