Dear all, Could you tell me if scan with paw pseudopotential is supported in newest QE package?
Best, jiayu Dept. Phys. NUDT, Changsha, China > 在 2019年4月29日，18:00，[email protected] 写道： > > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > > 1. Re: users Digest, Vol 139, Issue 1 (Timrov Iurii) > 2. Lowden charge values (Shishir Timilsena) > 3. Installation with custom version of OpenMPI (Mahmood Naderan) > 4. installation QE with mpi (Mohamed Ahmed Abd-Elati) > 5. Re: installation QE with mpi (Paolo Giannozzi) > 6. Calculate el-ph interactions from external IFCs (Hao Gao) > 7. Re: Calculate el-ph interactions from external IFCs > (Lorenzo Paulatto) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 28 Apr 2019 15:44:09 +0000 > From: Timrov Iurii <[email protected]> > To: users <[email protected]> > Subject: Re: [QE-users] users Digest, Vol 139, Issue 1 > Message-ID: <[email protected]> > Content-Type: text/plain; charset="gb2312" > > Dear Shaofeng, > > > Please provide input and output files of your calculation, how many cores did > you use, details of the parallelization etc. > > > Regards, > > Iurii > > > -- > Dr. Iurii Timrov > Postdoctoral Researcher > STI - IMX - THEOS and NCCR - MARVEL > Swiss Federal Institute of Technology Lausanne (EPFL) > CH-1015 Lausanne, Switzerland > +41 21 69 34 881 > http://people.epfl.ch/265334 > ________________________________ > From: users <[email protected]> on behalf of > [email protected] <[email protected]> > Sent: Sunday, April 28, 2019 1:08:46 AM > To: users > Subject: Re: [QE-users] users Digest, Vol 139, Issue 1 > > Dear all, > I met an error when I calculate phonon using lda+U mode. > Atomic wfc used for the DFT+U projector are NOT orthogonalized > > Calculating the dnsbare matrix... > ------------------------------------------------------- > 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: [[22288,1],2] > Exit code: 174 > -------------------------------------------------------------------------- > > Can any expert tell me how to get it correct? I am using version 6.4.1. > > Best, > > shaofeng > > > > ________________________________ > Shaofeng Wang > Ph.D > Email: [email protected] > Key Laboratory of Pollution Ecology and Environmental Engineering > Institute of Applied Ecology > Chinese Academy of Sciences > China > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190428/cd94eeef/attachment-0001.html> > > ------------------------------ > > Message: 2 > Date: Sun, 28 Apr 2019 21:31:56 +0545 > From: Shishir Timilsena <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: [QE-users] Lowden charge values > Message-ID: > <CAMeddpCEeVirw+VMekG-Ac-R=fq4rymmngb8x3jsq9etnw3...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > May i know how to calculate magnetic moment from Lowden charge values ????? > > > > Shishir Timilsena > Kathmandu, Nepal > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190428/49cf9bca/attachment-0001.html> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: proj.lowdin > Type: application/octet-stream > Size: 23221 bytes > Desc: not available > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190428/49cf9bca/attachment-0001.obj> > > ------------------------------ > > Message: 3 > Date: Sun, 28 Apr 2019 20:19:01 +0430 > From: Mahmood Naderan <[email protected]> > To: [email protected] > Subject: [QE-users] Installation with custom version of OpenMPI > Message-ID: > <cada2p2wkrfqtfab1eva9us8t_+tb0uomohhn8cqvt1jdjxm...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi, > I would like to install QE with a non default MPI version on my cluster. I > have installed it in /share/apps/qe-6.4 and MPI is in > /share/apps/openmpi-4.0.1 > > It seems that I can only set env variables such as CC and ... > Is that enough? > > Regards, > Mahmood > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190428/07a5400d/attachment-0001.html> > > ------------------------------ > > Message: 4 > Date: Sun, 28 Apr 2019 21:19:27 +0200 > From: Mohamed Ahmed Abd-Elati <[email protected]> > To: [email protected] > Subject: [QE-users] installation QE with mpi > Message-ID: > <cakmmjagdqjdy9ngum7atc9xnu9uiccmvdxg1qq4wc_q6mkk...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear QE developers and users > I am installed QE and *When I run it using 1 core no issues occur, but > when * > * more than 1 core using on my 40 core machine (mpirun -np 10 > /media/mohamed/5E2B53A447660601/QE-Code/q-e-qe-6.4.1/bin/pw.x > <5x5-H.relax.in <http://5x5-H.relax.in>> 5x5-H.relax.out ) I am faced the > following error.* > > > > > > > > > > > > > > > > *STOP 1from test_input_xml: input file not opened or emptySTOP 1from > test_input_xml: input file not opened or emptySTOP 1from test_input_xml: > input file not opened or emptySTOP 1from test_input_xml: input file not > opened or emptySTOP 1from test_input_xml: input file not opened or > emptySTOP 1from test_input_xml: input file not opened or emptySTOP 1from > test_input_xml: input file not opened or emptySTOP > 1.....................................* > *I am trying many times to do all instructions in this link > (https://lists.quantum-espresso.org/pipermail/users/2018-August/041134.html > <https://lists.quantum-espresso.org/pipermail/users/2018-August/041134.html> > ) but my issue still facing me.* > *Please what can I do in details to mpirun QE.* > > *Thanks in advanced* > *Mohammed A. Abdelati* > *Assistant Lecturer* > Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) > Department, National Institute of Laser Enhanced Sciences (NILES), Cairo > University, Giza, Egypt. > Mobile +20 1009752922 > Home +201152605076 > E-mail [email protected] > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190428/1127495e/attachment-0001.html> > > ------------------------------ > > Message: 5 > Date: Sun, 28 Apr 2019 22:10:10 +0200 > From: Paolo Giannozzi <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: Re: [QE-users] installation QE with mpi > Message-ID: > <capmgbcsanfh269lcre4tzitcywehfk0jvexndcdifubxyop...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > On Sun, Apr 28, 2019 at 9:19 PM Mohamed Ahmed Abd-Elati <[email protected]> > wrote: > > *mpirun -np 10 >> /media/mohamed/5E2B53A447660601/QE-Code/q-e-qe-6.4.1/bin/pw.x >> <5x5-H.relax.in <http://5x5-H.relax.in>> 5x5-H.relax.out* >> > > try first of all "-in 5x5-H.relax.in" instead of "< 5x5-H.relax.in" > > P. > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190428/aca2514b/attachment-0001.html> > > ------------------------------ > > Message: 6 > Date: Mon, 29 Apr 2019 11:26:01 +0800 (CST) > From: "Hao Gao" <[email protected]> > To: [email protected] > Subject: [QE-users] Calculate el-ph interactions from external IFCs > Message-ID: <[email protected]> > Content-Type: text/plain; charset="gbk" > > Dear all, > > > I have obtained anharmonic 2nd-order IFCs using Linear Regression in > phonopy's format. Then how can I calculate el-ph interactions using the IFCs > by QE? > > I find I. Errea, et al have calulated anharmonic Tc by QE in Phys. Rev. Lett. > 114, 157004 (2015). Is there some guidance on this issue? > > Thank you. > > > Hao Gao > Nanjing University > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190429/7c6f8d4b/attachment-0001.html> > > ------------------------------ > > Message: 7 > Date: Mon, 29 Apr 2019 09:26:39 +0200 > From: Lorenzo Paulatto <[email protected]> > To: [email protected] > Subject: Re: [QE-users] Calculate el-ph interactions from external > IFCs > Message-ID: <[email protected]> > Content-Type: text/plain; charset=gbk; format=flowed > > Dear Hao, > you need to convert the IFCs to quantum-espresso format if you want to > use them in QE. Some time ago I wrote a python script that can do this > conversion, it is part of the d3q code, but you can get it just the > script here: > <https://sourceforge.net/p/d3q/code/HEAD/tree/trunk/D3Q/tools/import_phonopy_qe.py> > > PLEASE READ THE DOCUMENTATION AT THE BEGINNING OF THE FILE! > >> I find I. Errea, et al have calulated anharmonic Tc by QE in Phys. Rev. >> Lett. 114, 157004 (2015). Is there some guidance on this issue? > > As far as I know, Ion Errea used its own code implementing the > Self-Consistent Harmonic Approximation. I don't know if he read this > list, but for sure you can contact him directly. > > kind regards > > >> Thank you. >> >> Hao Gao >> Nanjing University >> >> >> >> _______________________________________________ >> Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > > -- > Lorenzo Paulatto - Paris > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 141, Issue 27 > ************************************** _______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
