Dear Gavin and Hitoshi, Thanks a lot for the information, which is quite helpful.
Best, Jianxin ############################# Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505) 667 6602 (CINT) Fax: (505) 665 4063 Email: jxzhu.at.lanl.gov URL: http://cint.lanl.gov ############################## On 8/30/19, 12:27 AM, "Wien on behalf of Hitoshi TAKAMURA" <wien-boun...@zeus.theochem.tuwien.ac.at on behalf of takam...@material.tohoku.ac.jp> wrote: FYI, libxc can be pulled from GitLab as you may know. See the following URL in detail: https://gitlab.com/libxc/libxc -- Hitoshi Takamura Tohoku Univ., Japan > 2019/08/30 15:11、Gavin Abo <gs...@crimson.ua.edu>のメール: > > Yes, for serial build, the third line could be empty as > > parallel: > > Regarding libxc, that is library that gives you access to many more functionals that you can use with WIEN2k. There are 400 of them according to [ https://doi.org/10.1016/j.softx.2017.11.002 ]. > > The libxc website [ http://www.tddft.org/programs/Libxc ] appears to be not working right now. However, look on it for its list of functionals when it is working again. > > Also, some of the libxc information in the WIEN2k 19.1 usersguide can be found in section "7.1.3 Input" on page 120 [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]. > > On 8/29/2019 10:08 PM, Zhu, Jianxin wrote: >> Hi Gavin, >> >> Thanks for the suggestion. >> I tried your way (by removing both WIEN2k_INSTALLDATE and WIEN2k_COMPILER all together), and it indeed works fine. >> On the other hand, the WIEN2k_COMPILER from 18.2 has the similar three lines as you mentioned (except that an empty value for the third line for a serial build). >> >> In the thread [1], what purpose the libxc is used for? >> >> Best, >> >> Jianxin >> >> ############################# >> Jian-Xin Zhu, Ph.D >> Theoretical Division, MS B262 >> Los Alamos National Laboratory >> Los Alamos, New Mexico 87545 >> Phone: (505) 667 2363 (T-4); >> (505) 667 6602 (CINT) >> Fax: (505) 665 4063 >> Email: jxzhu.at.lanl.gov >> URL: http://cint.lanl.gov >> ############################## >> >> On 8/29/19, 8:05 PM, "Wien on behalf of Gavin Abo" <wien-boun...@zeus.theochem.tuwien.ac.at on behalf of gs...@crimson.ua.edu> wrote: >> >> The WIEN2k_COMPILER should not have to preexist before running >> siteconfig_lapw. Actually, it should be created the first time you run >> siteconfig_lapw, but it is not generated again after that. However, >> WIEN2k_INSTALLDATE must not exist when it is run for the first time. It >> was mention before that WIEN2k_INSTALLDATE needs to be removed to have >> that behavior [1]. >> Perhaps siteconfig_lapw was ran once but it died or killed prematurely >> creating WIEN2k_INSTALLDATE but not yet creating WIEN2k_COMPILER or >> maybe WIEN2k_COMPILER was created but something caused it to disappear >> from the system. >> Deleting WIEN2k_INSTALLDATE and rerunning siteconfig_lapw is likely the >> preferred way of getting WIEN2k_COMPILER. >> The WIEN2k_COMPILER I have for WIEN2k 19.1 contains three lines: >> fortran:ifort >> c:icc >> parallel:mpiifort >> Do you have the three lines in the file you used from WIEN2k 18.2? If >> so, I would expect that to work too without any problems. >> [1] >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html >> On 8/29/2019 9:19 AM, Zhu, Jianxin wrote: >> > Hello, >> > >> > I downloaded WIEN2k 19.1 and executed ./siteconfig_lapw. >> > During the specification of compilers, I encountered the problem >> > >> > sed: can't read ..../wien2k.19.1/WIEN2k_COMPILER: No such file or directory >> > >> > It seems that this WIEN2k_COMPILER should pre-exist in the directory but is missing. >> > As such, I copied WIEN2k_COMPILER from an earlier wien2k version. >> > I hope it will not cause side effects. >> > >> > Thanks, >> > >> > Jianxin >> > >> > ############################# >> > Jian-Xin Zhu, Ph.D >> > Theoretical Division, MS B262 >> > Los Alamos National Laboratory >> > Los Alamos, New Mexico 87545 >> > Phone: (505) 667 2363 (T-4); >> > (505) 667 6602 (CINT) >> > Fax: (505) 665 4063 >> > Email: jxzhu.at.lanl.gov >> > URL: http://cint.lanl.gov >> > ############################## > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html