LIBXC installation
    Megha Anand 
    meghaan... at gmail.com
       
    Fri Sep  9 19:42:50 UTC 2016
    
    
  
Dear All,
I would like to use M06 functional for my system comprising of Fe and S. I 
got an error after including FUNCTIONAL XC_HYB_MGGA_XC_M06
    
 *** In order to use libxc you need to download and install it ***
As per the instructions in the INSTALL file in /share/apps/cp2k/cp2k folder:
2k) Library of exchange-correlation functionals libxc (optional, v2.0.1):
     * The version 2.0.1 (ONLY this one) of libxc needs to be downloaded
       (http://www.tddft.org/programs/octopus/wiki/index.php/Libxc) and 
installed.
       During the installation, the directory $(LIBXC_DIR)/lib is created.
     * Add -D__LIBXC2 to DFLAGS and -L$(LIBXC_DIR)/lib -lxc to LIBS.
 I downloaded and installed libxc-2.0.1 in my home directory: 
/home/megha/libxc-2.0.1 and the file /home/megha/libxc-2.0.1/lib has been 
added. My question is in which file do I find the DFLAGS option to add 
-D__LIBXC2 and the other one. 
Someone please help.
Thanks,
Megha
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160909/d8d46927/attachment.htm>
    
    
More information about the CP2K-user
mailing list