Re: [QE-users] error in applying magnetic properties of ferritebased materials
Dear Pietro 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 *''high spin'' for Fe* to this atomic system. 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. 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. thanks ahead Mahsa On Fri, Mar 5, 2021 at 6:21 PM Pietro Delugas wrote: > Dear Mahsa > > 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? > > Regards > > Pietro > > > > Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for > Windows 10 > > > > *From: *M.Golmoammadi > *Sent: *Thursday, March 4, 2021 1:41 PM > *To: *Quantum ESPRESSO users Forum > *Subject: *Re: [QE-users] error in applying magnetic properties of > ferritebased materials > > > > 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. > > > > best, > > Mahsa > > > > On Thu, Mar 4, 2021, 4:04 PM 박민규 wrote: > > Dear Mahsa, > > > > Try to set noncolin = .true. > > > > Best, > > == > > Minkyu Park > > Research Institute of Basic Sciences, University of Ulsan, > > 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea > > minkyup...@ulsan.ac.kr > > +82-52-259-1473 > > == > > > > On 4 Mar 2021, at 9:25 PM, M.Golmoammadi wrote: > > > > Hi > > 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''. > > 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: > > ** > > starting_magnetization(1) = -1.0, > starting_magnetization(2) = 1.0, > ecutwfc = 30, > noncolin = 2, > angle1(1) = 55.3663, > angle1(2) = -30.0, > angle2(1) = 55.3663, > angle2(2) = -30.0, > lda_plus_u = .true. , > lda_plus_u_kind = 1 > Hubbard_U(1) = 4, > Hubbard_U(2) = 4, > > > > 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. > > *** > > > =--= > --- > > > > > > > *Primary job terminated normally, but 1 process returned a non-zero exit > code.. Per user-direction, the job has been > aborted.-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: Process > name: [[29871,1],1] Exit code:2* > > *** > > it is noteworthy that I changed #nstep from 100 to 200, but I didn't > observe any changes again. > > 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. > > > > best regards > > Mahsa Golmohammadi > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > ___ > Quantum ESPRESSO is supported by M
Re: [QE-users] error in applying magnetic properties of ferrite based materials
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. best, Mahsa On Thu, Mar 4, 2021, 4:04 PM 박민규 wrote: > Dear Mahsa, > > Try to set noncolin = .true. > > Best, > == > Minkyu Park > Research Institute of Basic Sciences, University of Ulsan, > 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea > minkyup...@ulsan.ac.kr > +82-52-259-1473 > == > > On 4 Mar 2021, at 9:25 PM, M.Golmoammadi wrote: > > Hi > 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''. > 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: > ** > starting_magnetization(1) = -1.0, > starting_magnetization(2) = 1.0, > ecutwfc = 30, > noncolin = 2, > angle1(1) = 55.3663, > angle1(2) = -30.0, > angle2(1) = 55.3663, > angle2(2) = -30.0, > lda_plus_u = .true. , > lda_plus_u_kind = 1 > Hubbard_U(1) = 4, > Hubbard_U(2) = 4, > > 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. > *** > > =--= > --- > > > > > > > > *Primary job terminated normally, but 1 process returned a non-zero exit > code.. Per user-direction, the job has been aborted. > --- > -- > 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: > Process name: [[29871,1],1] Exit code:2 * > *** > it is noteworthy that I changed #nstep from 100 to 200, but I didn't > observe any changes again. > 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. > > best regards > Mahsa Golmohammadi > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] error in applying magnetic properties of ferrite based materials
Hi 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''. 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: ** starting_magnetization(1) = -1.0, starting_magnetization(2) = 1.0, ecutwfc = 30, noncolin = 2, angle1(1) = 55.3663, angle1(2) = -30.0, angle2(1) = 55.3663, angle2(2) = -30.0, lda_plus_u = .true. , lda_plus_u_kind = 1 Hubbard_U(1) = 4, Hubbard_U(2) = 4, 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. *** =--= --- *Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted.-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: Process name: [[29871,1],1] Exit code:2* *** it is noteworthy that I changed #nstep from 100 to 200, but I didn't observe any changes again. 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. best regards Mahsa Golmohammadi ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] QE didn't generate output files in scf calculation
yes, I renamed that file and I had scf.out but it was completely empty. Thanks for your advice. Definitely I try working in BURAI as what you recommended. On Sun, Nov 29, 2020 at 12:16 AM Husak Michal wrote: > I expect you had renamed your input to scf.in ... > I expect the scf.out was not created ... > > Sound like problem with MPI or quantum espresso on your system. > I am not a Linux specialist (i use Linux only on supercomputers). > Try quantum espresso on Windows or ask some Linux people for asistance > > Strange your system makes 4 core run impossible ... > > From: users on behalf of > M.Golmoammadi > Sent: Saturday, November 28, 2020 6:15:04 PM > To: Quantum ESPRESSO users Forum > Subject: Re: [QE-users] QE didn't generate output files in scf calculation > > Firstly, Thanks for your help. I entered your recommended code, but again > I didn't receive output file. I attached the picture of the error. Also. it > is noteworthy to mention that I use VMware Workstation Pro and Ubunthu for > running quantum espresso calculations. I would be really thankful If you > could help me to find how I can solve this problem and run scf calculation. > Thanks > Mahsa > [Capture.JPG] > > On Sat, Nov 28, 2020 at 12:53 AM Husak Michal <mailto:michal.hu...@vscht.cz>> wrote: > Sorry > The sintax is: > mpirun -np 4 pw.x < scf.in<http://scf.in> > scf.out > You work probably on Linux ... > > On Windows you can use > pw.exe < scf.in<http://scf.in> > scf.out > > MP is set defalut to 4 ... Can be controled by enviromental variable. > MPI run on Windows is a bit complex (I can send .bat Monday). > > If you know nothing about Quantum Espresso I suggest to start under > Windows wit BURAI user interface, before you start to do things manualy ... > > Michal > > From: users users-boun...@lists.quantum-espresso.org>> on behalf of M.Golmoammadi < > mahsa.arad1...@gmail.com<mailto:mahsa.arad1...@gmail.com>> > Sent: Friday, November 27, 2020 8:55:53 PM > To: Quantum ESPRESSO users Forum > Subject: Re: [QE-users] QE didn't generate output files in scf calculation > > I do that, but I received this error: How can I run this file?? > > No executable was specified on the mpirun command line. > > Aborting. > > On Fri, Nov 27, 2020 at 10:33 PM Husak Michal <mailto:michal.hu...@vscht.cz><mailto:michal.hu...@vscht.cz michal.hu...@vscht.cz>>> wrote: > Correct sintax: > mpirun -np 4 < scf.in<http://scf.in><http://scf.in> > scf.out > Check documentatio. The filenames are not paramsters, but IO sources .. > > From: users users-boun...@lists.quantum-espresso.org> users-boun...@lists.quantum-espresso.org users-boun...@lists.quantum-espresso.org>>> on behalf of M.Golmoammadi < > mahsa.arad1...@gmail.com<mailto:mahsa.arad1...@gmail.com> mahsa.arad1...@gmail.com<mailto:mahsa.arad1...@gmail.com>>> > Sent: Friday, November 27, 2020 7:50:58 PM > To: users@lists.quantum-espresso.org users@lists.quantum-espresso.org><mailto:users@lists.quantum-espresso.org > <mailto:users@lists.quantum-espresso.org>> > Subject: [QE-users] QE didn't generate output files in scf calculation > > Hi > I am new to quantum espresso, and as the first step, I wanna calculate SCF > file calculation and get output files. > I entered the following command in the terminal, but after passing up to 8 > hours I didn't have any output file. Can you help me to solve this problem?? > == > entered command: > $ $ mpirun -np 2 pw.x Sample-1.pw.in<http://Sample-1.pw.in>< > http://Sample-1.pw.in><http://Sample-1.pw.in> Sample-a.pw.out > > what appeared in terminal: > Program PWSCF v.6.3 starts on 26Nov2020 at 10:12:45 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); > URL http://www.quantum-espresso.org< > http://www.quantum-espresso.org/>", > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 2 processors > > MPI processes distributed on 1 nodes > R & G space division: proc/nbgrp/npool/nimage = 2 > Waiting for input... > > > thanks ahead > Mahsa Golmohammadi > Amirkabir University of Technology > ___
Re: [QE-users] QE didn't generate output files in scf calculation
Firstly, Thanks for your help. I entered your recommended code, but again I didn't receive output file. I attached the picture of the error. Also. it is noteworthy to mention that I use VMware Workstation Pro and Ubunthu for running quantum espresso calculations. I would be really thankful If you could help me to find how I can solve this problem and run scf calculation. Thanks Mahsa [image: Capture.JPG] On Sat, Nov 28, 2020 at 12:53 AM Husak Michal wrote: > Sorry > The sintax is: > mpirun -np 4 pw.x < scf.in > scf.out > You work probably on Linux ... > > On Windows you can use > pw.exe < scf.in > scf.out > > MP is set defalut to 4 ... Can be controled by enviromental variable. > MPI run on Windows is a bit complex (I can send .bat Monday). > > If you know nothing about Quantum Espresso I suggest to start under > Windows wit BURAI user interface, before you start to do things manualy ... > > Michal > ____ > From: users on behalf of > M.Golmoammadi > Sent: Friday, November 27, 2020 8:55:53 PM > To: Quantum ESPRESSO users Forum > Subject: Re: [QE-users] QE didn't generate output files in scf calculation > > I do that, but I received this error: How can I run this file?? > > No executable was specified on the mpirun command line. > > Aborting. > > On Fri, Nov 27, 2020 at 10:33 PM Husak Michal <mailto:michal.hu...@vscht.cz>> wrote: > Correct sintax: > mpirun -np 4 < scf.in<http://scf.in> > scf.out > Check documentatio. The filenames are not paramsters, but IO sources .. > > From: users users-boun...@lists.quantum-espresso.org>> on behalf of M.Golmoammadi < > mahsa.arad1...@gmail.com<mailto:mahsa.arad1...@gmail.com>> > Sent: Friday, November 27, 2020 7:50:58 PM > To: users@lists.quantum-espresso.org users@lists.quantum-espresso.org> > Subject: [QE-users] QE didn't generate output files in scf calculation > > Hi > I am new to quantum espresso, and as the first step, I wanna calculate SCF > file calculation and get output files. > I entered the following command in the terminal, but after passing up to 8 > hours I didn't have any output file. Can you help me to solve this problem?? > == > entered command: > $ $ mpirun -np 2 pw.x Sample-1.pw.in<http://Sample-1.pw.in>< > http://Sample-1.pw.in> Sample-a.pw.out > > what appeared in terminal: > Program PWSCF v.6.3 starts on 26Nov2020 at 10:12:45 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); > URL http://www.quantum-espresso.org< > http://www.quantum-espresso.org/>", > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 2 processors > > MPI processes distributed on 1 nodes > R & G space division: proc/nbgrp/npool/nimage = 2 > Waiting for input... > > > thanks ahead > Mahsa Golmohammadi > Amirkabir University of Technology > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu< > http://www.max-centre.eu>) > users mailing list users@lists.quantum-espresso.org users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] QE didn't generate output files in scf calculation
I do that, but I received this error: How can I run this file?? No executable was specified on the mpirun command line. Aborting. On Fri, Nov 27, 2020 at 10:33 PM Husak Michal wrote: > Correct sintax: > mpirun -np 4 < scf.in > scf.out > Check documentatio. The filenames are not paramsters, but IO sources .. > > From: users on behalf of > M.Golmoammadi > Sent: Friday, November 27, 2020 7:50:58 PM > To: users@lists.quantum-espresso.org > Subject: [QE-users] QE didn't generate output files in scf calculation > > Hi > I am new to quantum espresso, and as the first step, I wanna calculate SCF > file calculation and get output files. > I entered the following command in the terminal, but after passing up to 8 > hours I didn't have any output file. Can you help me to solve this problem?? > == > entered command: > $ $ mpirun -np 2 pw.x Sample-1.pw.in<http://Sample-1.pw.in> > Sample-a.pw.out > > what appeared in terminal: > Program PWSCF v.6.3 starts on 26Nov2020 at 10:12:45 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); > URL http://www.quantum-espresso.org< > http://www.quantum-espresso.org/>", > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 2 processors > > MPI processes distributed on 1 nodes > R & G space division: proc/nbgrp/npool/nimage = 2 > Waiting for input... > > > thanks ahead > Mahsa Golmohammadi > Amirkabir University of Technology > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] QE didn't generate output files in scf calculation
Hi I am new to quantum espresso, and as the first step, I wanna calculate SCF file calculation and get output files. I entered the following command in the terminal, but after passing up to 8 hours I didn't have any output file. Can you help me to solve this problem?? == entered command: $ $ mpirun -np 2 pw.x Sample-1.pw.in Sample-a.pw.out what appeared in terminal: Program PWSCF v.6.3 starts on 26Nov2020 at 10:12:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org;, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 2 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... thanks ahead Mahsa Golmohammadi Amirkabir University of Technology Sample-1.pw.in Description: Binary data ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
