Dear Sidney,
i hope it's okay to self-advertise here:
I've created a graphical editor that tries to combine the ease-of-use of
avogadro with more intuitive treatment of periodic calculations:
https://github.com/sgsaenger/vipster/releases
It's still in beta, but supports most features of PWScf and runs on Windows.
Hope it can be of use to you.
Regards,
Sebastian Gsänger
Am 02.03.2020 um 12:38 schrieb 劉芸瑄:
Dear Chris
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!!
Thank you so much!!
Best regards
Sydney Liu
<[email protected]
<mailto:[email protected]>>於 2020年3月2日
週一，下午7:02寫道：
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Today's Topics:
1. Re: Compilation of QE v6.5 using libxc-4.3.4 (Fabrizio Ferrari)
2. Re: how to study adsorption energy (Christoph Wolf)
----------------------------------------------------------------------
Message: 1
Date: Sun, 1 Mar 2020 12:34:11 +0100
From: Fabrizio Ferrari <[email protected]
<mailto:[email protected]>>
To: Quantum ESPRESSO users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] Compilation of QE v6.5 using libxc-4.3.4
Message-ID:
<CAL7fUk5MaH3y70PKhK7cmQjKAiM3wYM3eq_Oss4xgejTdBx=c...@mail.gmail.com
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"
Dear Arini,
apparently the lxcf03 flag is missing (it is needed in v6.5). You
should
add it to LD_LIBS in the make.inc file. If it still does not
compile, I
suggest you to link 'maually' libxc only after the configuration:
- run configure without any libxc flag
- go to the make.inc file and, by following the comments inside,
add the
needed flags to DFLAGS, IFLAGS and LD_LIBS.
Just one note: if you are planning to use GGA functionals with libxc I
suggest you to use the develop version of QE (downloadable from
GitLab)
since there is a factor 2 correction in one of the terms of the
potential
that has been only recently added.
Best regards,
Fabrizio
On Sat, Feb 29, 2020 at 3:33 PM arini kar <[email protected]
<mailto:[email protected]>> wrote:
> Dear users,
> I am currently using quantum espresso v6.5. I have been trying
to add
> libxc-4.3.4 using the following command:
> configure --with-libxc --with-libxc-prefix=...
--with-libxc-include=....
> and QE configures successfully.
> However, while making pw.x the following error occurs:
>
> ../../Modules/libqemod.a(funct.o): In function
> `__funct_MOD_set_dft_from_name':
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> collect2: error: ld returned 1 exit status
> Makefile:256: recipe for target 'pw.x' failed
> make[2]: *** [pw.x] Error 1
> make[2]: Leaving directory
'/home/arini/Downloads/QE/q-e-qe-6.5/PW/src'
> Makefile:9: recipe for target 'pw' failed
> make[1]: *** [pw] Error 1
> make[1]: Leaving directory '/home/arini/Downloads/QE/q-e-qe-6.5/PW'
> Makefile:74: recipe for target 'pw' failed
> make: *** [pw] Error 1
>
> I am not able to find a solution to the problem. I request you
to help me
> with suggestions and possible corrections to overcome the error.
>
> Regards
> Arini Kar
> PhD scholar
> Indian Institute of Technology Bombay
> India
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
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Message: 2
Date: Sun, 1 Mar 2020 22:09:34 +0900
From: Christoph Wolf <[email protected]>
To: Quantum Espresso users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] how to study adsorption energy
Message-ID:
<camc_g_52nozxvtew6bucu0dlkh5utnmf2ygp1mesut94_cb...@mail.gmail.com
<mailto:camc_g_52nozxvtew6bucu0dlkh5utnmf2ygp1mesut94_cb...@mail.gmail.com>>
Content-Type: text/plain; charset="utf-8"
Dear Sydney,
the following tools are very convenient to build surface slabs with
adsorbates as you described:
http://hjkgrp.mit.edu/content/molsimplify-tutorial-2-slab-builder
https://wiki.fysik.dtu.dk/ase/
If you want to do it more "manually" you can of course also use
Avogadro,
VESTA, or simply a text editor if you have a lot of time ;)
HTH!
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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TOK TAIWAN CO.,LTD
Sydney Liu
E-mail : [email protected] <mailto:[email protected]>
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