[Pw_forum] tb09 functional with libxc

[Xiaoming Wang]

Hi,

 

Did anyone successfully compile qe-5.3.0 with libxc? I am trying to using
the tb09 functional which needs libxc library. I installed libxc-2.2.2 and
compiled qe by modified the make.sys by the following two lines:

DFLAGS         =  -D_LIBXC -D__INTEL -D__FFTW3 -D__MPI -D__PARA
$(MANUAL_DFLAGS)

LD_LIBS        = -L/volume/NFS/xw213/soft/libxc-2.2.2/lib -lxcf90 -lxc

 

The compilation seems successful. I mean there are no errors. But when I do
a test calculation on silicon by enforcing the tb09 functional using
"input_dft = 'tb09' " in the input, it stops and prints out the error with
'Error in routine tb09 (1): need libxc'. So it seems the libxc is not well
linking.  Does anyone know what's going on?

 

Best,

Xiaoming 

Postdoc

Rutgers University

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