phosphorus with Tb-mbj+correlation potential of PW91
Posted: Tue Dec 30, 2014 1:48 pm
hi
I am trying to generate a pseudo-potential for phosphorus with the
Tran-Blaha-modified-Becke-Johnson in combination with the correlation potential of PW91 by APE package: ("mgga_x_tb09+gga_c_pbe").
when i want use this pseudo-potential in abinit i see in log:
--- !WARNING
message: |
Note that input ixc=0 => no xc is being used.
and when use
ixc=-208
usekden=1
in input file i see:
--- !WARNING
message: |
Pseudopotential file pspxc= 0,
not equal to input ixc= -208.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.
I am trying to generate a pseudo-potential for phosphorus with the
Tran-Blaha-modified-Becke-Johnson in combination with the correlation potential of PW91 by APE package: ("mgga_x_tb09+gga_c_pbe").
when i want use this pseudo-potential in abinit i see in log:
--- !WARNING
message: |
Note that input ixc=0 => no xc is being used.
and when use
ixc=-208
usekden=1
in input file i see:
--- !WARNING
message: |
Pseudopotential file pspxc= 0,
not equal to input ixc= -208.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.