Unfortunately not: one need sto account for the augmentation term in the kinetic energy density.
Paolo On Mon, Apr 29, 2019 at 5:31 PM jiayu <[email protected]> wrote: > 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 -- 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
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