<div dir="ltr"><div>Unfortunately not: one need sto account for the augmentation term in the kinetic energy density.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Apr 29, 2019 at 5:31 PM jiayu <<a href="mailto:jydai203@163.com">jydai203@163.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all,<br>
<br>
Could you tell me if scan with paw pseudopotential is supported in newest QE package?<br>
<br>
Best,<br>
<br>
jiayu<br>
Dept. Phys.<br>
NUDT, Changsha, China<br>
<br>
<br>
> 在 2019年4月29日，18:00，<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a> 写道：<br>
> <br>
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> Today's Topics:<br>
> <br>
> 1. Re: users Digest, Vol 139, Issue 1 (Timrov Iurii)<br>
> 2. Lowden charge values (Shishir Timilsena)<br>
> 3. Installation with custom version of OpenMPI (Mahmood Naderan)<br>
> 4. installation QE with mpi (Mohamed Ahmed Abd-Elati)<br>
> 5. Re: installation QE with mpi (Paolo Giannozzi)<br>
> 6. Calculate el-ph interactions from external IFCs (Hao Gao)<br>
> 7. Re: Calculate el-ph interactions from external IFCs<br>
> (Lorenzo Paulatto)<br>
> <br>
> <br>
> ----------------------------------------------------------------------<br>
> <br>
> Message: 1<br>
> Date: Sun, 28 Apr 2019 15:44:09 +0000<br>
> From: Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>><br>
> To: users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] users Digest, Vol 139, Issue 1<br>
> Message-ID: <<a href="mailto:f74baf46d0f949009b141b0c25106fb4@epfl.ch" target="_blank">f74baf46d0f949009b141b0c25106fb4@epfl.ch</a>><br>
> Content-Type: text/plain; charset="gb2312"<br>
> <br>
> Dear Shaofeng,<br>
> <br>
> <br>
> Please provide input and output files of your calculation, how many cores did you use, details of the parallelization etc.<br>
> <br>
> <br>
> Regards,<br>
> <br>
> Iurii<br>
> <br>
> <br>
> --<br>
> Dr. Iurii Timrov<br>
> Postdoctoral Researcher<br>
> STI - IMX - THEOS and NCCR - MARVEL<br>
> Swiss Federal Institute of Technology Lausanne (EPFL)<br>
> CH-1015 Lausanne, Switzerland<br>
> +41 21 69 34 881<br>
> <a href="http://people.epfl.ch/265334" rel="noreferrer" target="_blank">http://people.epfl.ch/265334</a><br>
> ________________________________<br>
> From: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of <a href="mailto:wangshaofeng@iae.ac.cn" target="_blank">wangshaofeng@iae.ac.cn</a> <<a href="mailto:wangshaofeng@iae.ac.cn" target="_blank">wangshaofeng@iae.ac.cn</a>><br>
> Sent: Sunday, April 28, 2019 1:08:46 AM<br>
> To: users<br>
> Subject: Re: [QE-users] users Digest, Vol 139, Issue 1<br>
> <br>
> Dear all,<br>
> I met an error when I calculate phonon using lda+U mode.<br>
> Atomic wfc used for the DFT+U projector are NOT orthogonalized<br>
> <br>
> Calculating the dnsbare matrix...<br>
> -------------------------------------------------------<br>
> Primary job terminated normally, but 1 process returned<br>
> a non-zero exit code.. Per user-direction, the job has been aborted.<br>
> -------------------------------------------------------<br>
> --------------------------------------------------------------------------<br>
> mpirun detected that one or more processes exited with non-zero status, thus causing<br>
> the job to be terminated. The first process to do so was:<br>
> <br>
> Process name: [[22288,1],2]<br>
> Exit code: 174<br>
> --------------------------------------------------------------------------<br>
> <br>
> Can any expert tell me how to get it correct? I am using version 6.4.1.<br>
> <br>
> Best,<br>
> <br>
> shaofeng<br>
> <br>
> <br>
> <br>
> ________________________________<br>
> Shaofeng Wang<br>
> Ph.D<br>
> Email: <a href="mailto:wangshaofeng@iae.ac.cn" target="_blank">wangshaofeng@iae.ac.cn</a><br>
> Key Laboratory of Pollution Ecology and Environmental Engineering<br>
> Institute of Applied Ecology<br>
> Chinese Academy of Sciences<br>
> China<br>
> <br>
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> <br>
> ------------------------------<br>
> <br>
> Message: 2<br>
> Date: Sun, 28 Apr 2019 21:31:56 +0545<br>
> From: Shishir Timilsena <<a href="mailto:expressgucci@gmail.com" target="_blank">expressgucci@gmail.com</a>><br>
> To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: [QE-users] Lowden charge values<br>
> Message-ID:<br>
> <CAMeddpCEeVirw+VMekG-Ac-R=<a href="mailto:fQ4rymMngB8X3jSq9EtNW37GA@mail.gmail.com" target="_blank">fQ4rymMngB8X3jSq9EtNW37GA@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
> <br>
> May i know how to calculate magnetic moment from Lowden charge values ?????<br>
> <br>
> <br>
> <br>
> Shishir Timilsena<br>
> Kathmandu, Nepal<br>
> -------------- next part --------------<br>
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> <br>
> ------------------------------<br>
> <br>
> Message: 3<br>
> Date: Sun, 28 Apr 2019 20:19:01 +0430<br>
> From: Mahmood Naderan <<a href="mailto:mahmood.nt@gmail.com" target="_blank">mahmood.nt@gmail.com</a>><br>
> To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> Subject: [QE-users] Installation with custom version of OpenMPI<br>
> Message-ID:<br>
> <<a href="mailto:CADa2P2WkrFqTfAB1eVa9us8t_%2BTB0uOMohHn8CqvT1JDJxmzDg@mail.gmail.com" target="_blank">CADa2P2WkrFqTfAB1eVa9us8t_+TB0uOMohHn8CqvT1JDJxmzDg@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
> <br>
> Hi,<br>
> I would like to install QE with a non default MPI version on my cluster. I<br>
> have installed it in /share/apps/qe-6.4 and MPI is in<br>
> /share/apps/openmpi-4.0.1<br>
> <br>
> It seems that I can only set env variables such as CC and ...<br>
> Is that enough?<br>
> <br>
> Regards,<br>
> Mahmood<br>
> -------------- next part --------------<br>
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> <br>
> ------------------------------<br>
> <br>
> Message: 4<br>
> Date: Sun, 28 Apr 2019 21:19:27 +0200<br>
> From: Mohamed Ahmed Abd-Elati <<a href="mailto:maa@niles.edu.eg" target="_blank">maa@niles.edu.eg</a>><br>
> To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> Subject: [QE-users] installation QE with mpi<br>
> Message-ID:<br>
> <<a href="mailto:CAKmMjaGdQjDy9ngUm7ATC9XNu9UiCcMvdxg1qq4wC_q6MkKkSQ@mail.gmail.com" target="_blank">CAKmMjaGdQjDy9ngUm7ATC9XNu9UiCcMvdxg1qq4wC_q6MkKkSQ@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
> <br>
> Dear QE developers and users<br>
> I am installed QE and *When I run it using 1 core no issues occur, but<br>
> when *<br>
> * more than 1 core using on my 40 core machine (mpirun -np 10<br>
> /media/mohamed/5E2B53A447660601/QE-Code/q-e-qe-6.4.1/bin/pw.x<br>
> <<a href="http://5x5-H.relax.in" rel="noreferrer" target="_blank">5x5-H.relax.in</a> <<a href="http://5x5-H.relax.in" rel="noreferrer" target="_blank">http://5x5-H.relax.in</a>>> 5x5-H.relax.out ) I am faced the<br>
> following error.*<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> *STOP 1from test_input_xml: input file not opened or emptySTOP 1from<br>
> test_input_xml: input file not opened or emptySTOP 1from test_input_xml:<br>
> input file not opened or emptySTOP 1from test_input_xml: input file not<br>
> opened or emptySTOP 1from test_input_xml: input file not opened or<br>
> emptySTOP 1from test_input_xml: input file not opened or emptySTOP 1from<br>
> test_input_xml: input file not opened or emptySTOP<br>
> 1.....................................*<br>
> *I am trying many times to do all instructions in this link<br>
> (<a href="https://lists.quantum-espresso.org/pipermail/users/2018-August/041134.html" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/pipermail/users/2018-August/041134.html</a><br>
> <<a href="https://lists.quantum-espresso.org/pipermail/users/2018-August/041134.html" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/pipermail/users/2018-August/041134.html</a>><br>
> ) but my issue still facing me.*<br>
> *Please what can I do in details to mpirun QE.*<br>
> <br>
> *Thanks in advanced*<br>
> *Mohammed A. Abdelati*<br>
> *Assistant Lecturer*<br>
> Laser Applications in Metrology Photochemistry and Agriculture (LAMPA)<br>
> Department, National Institute of Laser Enhanced Sciences (NILES), Cairo<br>
> University, Giza, Egypt.<br>
> Mobile +20 1009752922<br>
> Home +201152605076<br>
> E-mail <a href="mailto:ma1986ff@yahoo.com" target="_blank">ma1986ff@yahoo.com</a><br>
> -------------- next part --------------<br>
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> <br>
> ------------------------------<br>
> <br>
> Message: 5<br>
> Date: Sun, 28 Apr 2019 22:10:10 +0200<br>
> From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
> To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] installation QE with mpi<br>
> Message-ID:<br>
> <<a href="mailto:CAPMgbCsanFh269LcrE4TziTcyWeHFk0JVEXNDCDifuBxYoPi6w@mail.gmail.com" target="_blank">CAPMgbCsanFh269LcrE4TziTcyWeHFk0JVEXNDCDifuBxYoPi6w@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
> <br>
> On Sun, Apr 28, 2019 at 9:19 PM Mohamed Ahmed Abd-Elati <<a href="mailto:maa@niles.edu.eg" target="_blank">maa@niles.edu.eg</a>><br>
> wrote:<br>
> <br>
> *mpirun -np 10<br>
>> /media/mohamed/5E2B53A447660601/QE-Code/q-e-qe-6.4.1/bin/pw.x<br>
>> <<a href="http://5x5-H.relax.in" rel="noreferrer" target="_blank">5x5-H.relax.in</a> <<a href="http://5x5-H.relax.in" rel="noreferrer" target="_blank">http://5x5-H.relax.in</a>>> 5x5-H.relax.out*<br>
>> <br>
> <br>
> try first of all "-in <a href="http://5x5-H.relax.in" rel="noreferrer" target="_blank">5x5-H.relax.in</a>" instead of "< <a href="http://5x5-H.relax.in" rel="noreferrer" target="_blank">5x5-H.relax.in</a>"<br>
> <br>
> P.<br>
> -- <br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
> -------------- next part --------------<br>
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> <br>
> ------------------------------<br>
> <br>
> Message: 6<br>
> Date: Mon, 29 Apr 2019 11:26:01 +0800 (CST)<br>
> From: "Hao Gao" <<a href="mailto:gaaooh@126.com" target="_blank">gaaooh@126.com</a>><br>
> To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> Subject: [QE-users] Calculate el-ph interactions from external IFCs<br>
> Message-ID: <<a href="mailto:237d06c6.3060.16a6720c4f0.Coremail.gaaooh@126.com" target="_blank">237d06c6.3060.16a6720c4f0.Coremail.gaaooh@126.com</a>><br>
> Content-Type: text/plain; charset="gbk"<br>
> <br>
> Dear all,<br>
> <br>
> <br>
> 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?<br>
> <br>
> 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?<br>
> <br>
> Thank you.<br>
> <br>
> <br>
> Hao Gao<br>
> Nanjing University<br>
> -------------- next part --------------<br>
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> <br>
> ------------------------------<br>
> <br>
> Message: 7<br>
> Date: Mon, 29 Apr 2019 09:26:39 +0200<br>
> From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
> To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> Subject: Re: [QE-users] Calculate el-ph interactions from external<br>
> IFCs<br>
> Message-ID: <<a href="mailto:0d5f3025-6008-5bc4-576e-f99feb4ea3d0@gmail.com" target="_blank">0d5f3025-6008-5bc4-576e-f99feb4ea3d0@gmail.com</a>><br>
> Content-Type: text/plain; charset=gbk; format=flowed<br>
> <br>
> Dear Hao,<br>
> you need to convert the IFCs to quantum-espresso format if you want to <br>
> use them in QE. Some time ago I wrote a python script that can do this <br>
> conversion, it is part of the d3q code, but you can get it just the <br>
> script here:<br>
> <<a href="https://sourceforge.net/p/d3q/code/HEAD/tree/trunk/D3Q/tools/import_phonopy_qe.py" rel="noreferrer" target="_blank">https://sourceforge.net/p/d3q/code/HEAD/tree/trunk/D3Q/tools/import_phonopy_qe.py</a>><br>
> <br>
> PLEASE READ THE DOCUMENTATION AT THE BEGINNING OF THE FILE!<br>
> <br>
>> I find I. Errea, et al have calulated anharmonic Tc by QE in Phys. Rev. <br>
>> Lett. 114, 157004 (2015). Is there some guidance on this issue?<br>
> <br>
> As far as I know, Ion Errea used its own code implementing the <br>
> Self-Consistent Harmonic Approximation. I don't know if he read this <br>
> list, but for sure you can contact him directly.<br>
> <br>
> kind regards<br>
> <br>
> <br>
>> Thank you.<br>
>> <br>
>> Hao Gao<br>
>> Nanjing University<br>
>> <br>
>> <br>
>> <br>
>> _______________________________________________<br>
>> Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>> <br>
> <br>
> -- <br>
> Lorenzo Paulatto - Paris<br>
> <br>
> <br>
> ------------------------------<br>
> <br>
> Subject: Digest Footer<br>
> <br>
> _______________________________________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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> <br>
> ------------------------------<br>
> <br>
> End of users Digest, Vol 141, Issue 27<br>
> **************************************<br>
<br>
<br>
_______________________________________________<br>
Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>