Error message

  • Deprecated function: Constant PDO::MYSQL_ATTR_USE_BUFFERED_QUERY is deprecated since 8.5, use Pdo\Mysql::ATTR_USE_BUFFERED_QUERY instead in DatabaseConnection_mysql->__construct() (line 332 of /var/www/html/includes/database/mysql/database.inc).
  • Deprecated function: Constant PDO::MYSQL_ATTR_MULTI_STATEMENTS is deprecated since 8.5, use Pdo\Mysql::ATTR_MULTI_STATEMENTS instead in DatabaseConnection_mysql->__construct() (line 339 of /var/www/html/includes/database/mysql/database.inc).

PBE

Libxc Comparison

Submitted by yyamamoto on Wed, 12/16/2015 - 12:18

Here is the comparison of built-in PBE functional, built-in PBE with Hamiltonian mixing , and Libxc PBE functional. In MESHDAT, ERRMAX=0.10000E-07 and INTERSTITIALS ERRORMAX=0.10000E-08 are used. SCF tolerance for these calculation is 1.0D-9.

Tags:

Pages

Subscribe to RSS - PBE