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 <michal.hu...@vscht.cz> 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 <users-boun...@lists.quantum-espresso.org> on behalf of > M.Golmoammadi <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 <michal.hu...@vscht.cz > <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<mailto: > 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<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> 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<mailto: > 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 >
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