[QE-users] scan with paw

Tue Apr 30 14:39:55 CEST 2019

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 <jydai203 at 163.com> 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，users-request at lists.quantum-espresso.org 写道：
> >
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> > than "Re: Contents of users digest..."
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> > 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 <iurii.timrov at epfl.ch>
> > To: users <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] users Digest, Vol 139, Issue 1
> > Message-ID: <f74baf46d0f949009b141b0c25106fb4 at epfl.ch>
> > 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 <users-bounces at lists.quantum-espresso.org> on behalf of
> wangshaofeng at iae.ac.cn <wangshaofeng at iae.ac.cn>
> > 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: wangshaofeng at iae.ac.cn
> > Key Laboratory of Pollution Ecology and Environmental Engineering
> > Institute of Applied Ecology
> > Chinese Academy of Sciences
> > China
> >
> > -------------- next part --------------
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> >
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Sun, 28 Apr 2019 21:31:56 +0545
> > From: Shishir Timilsena <expressgucci at gmail.com>
> > To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> > Subject: [QE-users] Lowden charge values
> > Message-ID:
> >    <CAMeddpCEeVirw+VMekG-Ac-R=fQ4rymMngB8X3jSq9EtNW37GA at 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 --------------
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> >
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Sun, 28 Apr 2019 20:19:01 +0430
> > From: Mahmood Naderan <mahmood.nt at gmail.com>
> > To: users at lists.quantum-espresso.org
> > Subject: [QE-users] Installation with custom version of OpenMPI
> > Message-ID:
> >    <CADa2P2WkrFqTfAB1eVa9us8t_+TB0uOMohHn8CqvT1JDJxmzDg at 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 --------------
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> >
> >
> > ------------------------------
> >
> > Message: 4
> > Date: Sun, 28 Apr 2019 21:19:27 +0200
> > From: Mohamed Ahmed Abd-Elati <maa at niles.edu.eg>
> > To: users at lists.quantum-espresso.org
> > Subject: [QE-users] installation QE with mpi
> > Message-ID:
> >    <CAKmMjaGdQjDy9ngUm7ATC9XNu9UiCcMvdxg1qq4wC_q6MkKkSQ at 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    ma1986ff at yahoo.com
> > -------------- next part --------------
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> >
> > ------------------------------
> >
> > Message: 5
> > Date: Sun, 28 Apr 2019 22:10:10 +0200
> > From: Paolo Giannozzi <p.giannozzi at gmail.com>
> > To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> > Subject: Re: [QE-users] installation QE with mpi
> > Message-ID:
> >    <CAPMgbCsanFh269LcrE4TziTcyWeHFk0JVEXNDCDifuBxYoPi6w at mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > On Sun, Apr 28, 2019 at 9:19 PM Mohamed Ahmed Abd-Elati <
> maa at niles.edu.eg>
> > 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 --------------
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> >
> > ------------------------------
> >
> > Message: 6
> > Date: Mon, 29 Apr 2019 11:26:01 +0800 (CST)
> > From: "Hao Gao" <gaaooh at 126.com>
> > To: users at lists.quantum-espresso.org
> > Subject: [QE-users] Calculate el-ph interactions from external IFCs
> > Message-ID: <237d06c6.3060.16a6720c4f0.Coremail.gaaooh at 126.com>
> > 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 --------------
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> >
> > ------------------------------
> >
> > Message: 7
> > Date: Mon, 29 Apr 2019 09:26:39 +0200
> > From: Lorenzo Paulatto <paulatz at gmail.com>
> > To: users at lists.quantum-espresso.org
> > Subject: Re: [QE-users] Calculate el-ph interactions from external
> >    IFCs
> > Message-ID: <0d5f3025-6008-5bc4-576e-f99feb4ea3d0 at gmail.com>
> > 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 users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >
> > --
> > Lorenzo Paulatto - Paris
> >
> >
> > ------------------------------
> >
> > Subject: Digest Footer
> >
> > _______________________________________________
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> > users at lists.quantum-espresso.org
> > 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)
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> 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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