[Wien] WIEN2k_COMPILER issue with WIEN2k 19.1

[Zhu, Jianxin]

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-bounces at zeus.theochem.tuwien.ac.at on behalf of takamura at 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 <gsabo at 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-bounces at zeus.theochem.tuwien.ac.at on behalf of gsabo at 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
    >>     > ##############################
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