Re: [QE-users] External parameters for libxc functionals

2021-02-09 Thread Fabrizio Ferrari
Hello, the message simply means that the chosen functional depends on a number of parameters that can be 'manually' set by the user, otherwise their default value is kept. As far as I could see the external dependence on parameters in SCAN has been introduced in the last releases of libxc (v5.0.0 a

[QE-users] External parameters for libxc functionals

2021-02-09 Thread Hien Vo
Hello, I recently tried to perform scan calculations on qe6.6 compiled with libxc-5.1 via including Input_dft=’scan’ In the input. I got the following warning: WARNING: one or more of the chosen libxc functionals depend on external parameters: their correct operation is not guarante