[QE-users] scan with paw
jiayu
jydai203 at 163.com
Mon Apr 29 17:31:12 CEST 2019
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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> Today's Topics:
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> 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
>
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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
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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
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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
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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
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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
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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
>>
>>
>>
>> _______________________________________________
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>
> --
> Lorenzo Paulatto - Paris
>
>
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