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Dear Sidney,<br>
<br>
i hope it's okay to self-advertise here:<br>
I've created a graphical editor that tries to combine the
ease-of-use of avogadro with more intuitive treatment of periodic
calculations: <a class="moz-txt-link-freetext" href="https://github.com/sgsaenger/vipster/releases">https://github.com/sgsaenger/vipster/releases</a><br>
It's still in beta, but supports most features of PWScf and runs on
Windows.<br>
Hope it can be of use to you.<br>
<br>
Regards,<br>
Sebastian Gsänger<br>
<br>
<div class="moz-cite-prefix">Am 02.03.2020 um 12:38 schrieb 劉芸瑄:<br>
</div>
<blockquote type="cite"
cite="mid:CAGj2qCk8XCtovQOvwGDPEyqFLGYCENCRwL+f_ojSrqaj2QNCRg@mail.gmail.com">
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<div dir="auto">Dear Chris </div>
</div>
<div dir="auto"> <span
style="word-spacing:1px;color:rgb(49,49,49)">Thank you for
your advice. Because the operation system I used is
windows. So it seems to be a little complicated to install
ASE or molsimplify. But I will try to install them anyway.
If anyone had installed them on windows before. Could you
please share the tip with me ? I would really appreciate
it!!</span></div>
<div dir="auto"
style="background-color:rgba(0,0,0,0)!important;border-color:rgb(0,0,0)!important"><font
style="color:rgb(49,49,49)"><span style="word-spacing:1px">Thank
you so much!!</span></font></div>
<div dir="auto"
style="background-color:rgba(0,0,0,0);border-color:rgb(0,0,0)"><font
style="color:rgb(49,49,49)"><span style="word-spacing:1px"><br>
</span></font></div>
<div dir="auto"
style="background-color:rgba(0,0,0,0);border-color:rgb(0,0,0)"><font
style="color:rgb(49,49,49)"><span style="word-spacing:1px">Best
regards</span></font></div>
<div dir="auto"
style="background-color:rgba(0,0,0,0);border-color:rgb(0,0,0)"><font
style="color:rgb(49,49,49)"><span style="word-spacing:1px">Sydney
Liu </span></font></div>
<div><br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr"><<a
href="mailto:users-request@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users-request@lists.quantum-espresso.org</a>>於
2020年3月2日 週一，下午7:02寫道：<br>
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Today's Topics:<br>
<br>
1. Re: Compilation of QE v6.5 using libxc-4.3.4
(Fabrizio Ferrari)<br>
2. Re: how to study adsorption energy (Christoph Wolf)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 1 Mar 2020 12:34:11 +0100<br>
From: Fabrizio Ferrari <<a
href="mailto:ferrariruffino.fz@gmail.com"
target="_blank" moz-do-not-send="true">ferrariruffino.fz@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Compilation of QE v6.5 using
libxc-4.3.4<br>
Message-ID:<br>
<CAL7fUk5MaH3y70PKhK7cmQjKAiM3wYM3eq_Oss4xgejTdBx=<a
href="mailto:CA@mail.gmail.com" target="_blank"
moz-do-not-send="true">CA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Arini,<br>
apparently the lxcf03 flag is missing (it is needed in
v6.5). You should<br>
add it to LD_LIBS in the make.inc file. If it still does
not compile, I<br>
suggest you to link 'maually' libxc only after the
configuration:<br>
- run configure without any libxc flag<br>
- go to the make.inc file and, by following the comments
inside, add the<br>
needed flags to DFLAGS, IFLAGS and LD_LIBS.<br>
Just one note: if you are planning to use GGA functionals
with libxc I<br>
suggest you to use the develop version of QE (downloadable
from GitLab)<br>
since there is a factor 2 correction in one of the terms
of the potential<br>
that has been only recently added.<br>
Best regards,<br>
Fabrizio<br>
<br>
<br>
<br>
<br>
On Sat, Feb 29, 2020 at 3:33 PM arini kar <<a
href="mailto:arini.kar@gmail.com" target="_blank"
moz-do-not-send="true">arini.kar@gmail.com</a>>
wrote:<br>
<br>
> Dear users,<br>
> I am currently using quantum espresso v6.5. I have
been trying to add<br>
> libxc-4.3.4 using the following command:<br>
> configure --with-libxc --with-libxc-prefix=...
--with-libxc-include=....<br>
> and QE configures successfully.<br>
> However, while making pw.x the following error
occurs:<br>
><br>
> ../../Modules/libqemod.a(funct.o): In function<br>
> `__funct_MOD_set_dft_from_name':<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_get_info'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_get_info'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_get_info'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_get_info'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_get_info'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_get_info'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723:
undefined<br>
> reference to
`__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'<br>
>
/home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724:
undefined<br>
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'<br>
> collect2: error: ld returned 1 exit status<br>
> Makefile:256: recipe for target 'pw.x' failed<br>
> make[2]: *** [pw.x] Error 1<br>
> make[2]: Leaving directory
'/home/arini/Downloads/QE/q-e-qe-6.5/PW/src'<br>
> Makefile:9: recipe for target 'pw' failed<br>
> make[1]: *** [pw] Error 1<br>
> make[1]: Leaving directory
'/home/arini/Downloads/QE/q-e-qe-6.5/PW'<br>
> Makefile:74: recipe for target 'pw' failed<br>
> make: *** [pw] Error 1<br>
><br>
> I am not able to find a solution to the problem. I
request you to help me<br>
> with suggestions and possible corrections to overcome
the error.<br>
><br>
> Regards<br>
> Arini Kar<br>
> PhD scholar<br>
> Indian Institute of Technology Bombay<br>
> India<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
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------------------------------<br>
<br>
Message: 2<br>
Date: Sun, 1 Mar 2020 22:09:34 +0900<br>
From: Christoph Wolf <a class="moz-txt-link-rfc2396E" href="mailto:wolf.christoph@qns.science"><wolf.christoph@qns.science></a><br>
To: Quantum Espresso users Forum <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] how to study adsorption energy<br>
Message-ID:<br>
<<a
href="mailto:CAMC_G_52NoZXvtEw6BUCu0dLkh5utnmf2ygP1mesUT94_cBkiw@mail.gmail.com"
target="_blank" moz-do-not-send="true">CAMC_G_52NoZXvtEw6BUCu0dLkh5utnmf2ygP1mesUT94_cBkiw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Sydney,<br>
<br>
the following tools are very convenient to build surface
slabs with<br>
adsorbates as you described:<br>
<br>
<a
href="http://hjkgrp.mit.edu/content/molsimplify-tutorial-2-slab-builder"
rel="noreferrer" target="_blank" moz-do-not-send="true">http://hjkgrp.mit.edu/content/molsimplify-tutorial-2-slab-builder</a><br>
<a href="https://wiki.fysik.dtu.dk/ase/" rel="noreferrer"
target="_blank" moz-do-not-send="true">https://wiki.fysik.dtu.dk/ase/</a><br>
<br>
<br>
If you want to do it more "manually" you can of course
also use Avogadro,<br>
VESTA, or simply a text editor if you have a lot of time
;)<br>
<br>
HTH!<br>
Chris<br>
<br>
<br>
<br>
-- <br>
Postdoctoral Researcher<br>
Center for Quantum Nanoscience, Institute for Basic
Science<br>
Ewha Womans University, Seoul, South Korea<br>
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-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">TOK TAIWAN CO.,LTD<br>
Sydney Liu<br>
E-mail : <a href="mailto:danosunny@gmail.com"
moz-do-not-send="true">danosunny@gmail.com</a><br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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