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]>於 2020年3月2日 週一，下午7:02寫道： > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > 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]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Compilation of QE v6.5 using libxc-4.3.4 > Message-ID: > <CAL7fUk5MaH3y70PKhK7cmQjKAiM3wYM3eq_Oss4xgejTdBx= > [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]> 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 > ) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200301/884d68d2/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Sun, 1 Mar 2020 22:09:34 +0900 > From: Christoph Wolf <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: Re: [QE-users] how to study adsorption energy > Message-ID: > < > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20200301/835be5fc/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 152, Issue 2 > ************************************* > -- TOK TAIWAN CO.,LTD Sydney Liu E-mail : [email protected]
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