VASP + wannier90 2.0.1 version (spinor option)
Posted: Thu Sep 17, 2015 3:29 am
Dear all,
I just found that the wannier90 interface does not suite to the VASP in the version of 2.0.x, because in V2.0.1,
additional variable proj_s and proj_s_qaxis cannot be provided from VASP internally.
About this issue, "Admin" had note like below in the previous post,
http://cms.mpi.univie.ac.at/vasp-forum/ ... 2.0#p14030
=====================================================================================================
Postby admin » 31 Oct 2013, 01:39
The problem seems to be due to the new version of wannier90-2.0.0 (compiled with the current Intel compiler)
The variables list of wannier_setup (src/wannier_lib.F90) has two additions compared to wannier90-1.2:
proj_s_loc
proj_s_qaxis_loc
which are "optional, intent(out)".
VASP does not (yet) use these quantities, and as such, calls wannier_setup without them.
This should not be a problem, since these variables are declared as optionals, but apparently the ifort compiler messes up (we have not tried other compilers).
Solution:
1) delete these 2 parameters from the call list of wannier_setup in wannier_lib.F90
2) comment out all lines in wannier_setup referring to these variables,
i.e., their declaration and a single if-clause.
Last edited by admin on 31 Oct 2013, 01:39, edited 1 time in total.
=====================================================================================================
I have a quick question.
Is there anyone who have not been encountered any serious problem (error) originated from those parameters?
The wannier90 manual says that these parameters are optional
but I'm not quite sure this is true for all the purpose in use of wannier90 within post process way.
For example, berry curvature related calculations, or spinor dependent calculations
In addition, does vasp work with spin-orbit calculations with library mode of wannier90, for both V1.2 and V2.0.x ?
Sincerely,
HJ Kim.
I just found that the wannier90 interface does not suite to the VASP in the version of 2.0.x, because in V2.0.1,
additional variable proj_s and proj_s_qaxis cannot be provided from VASP internally.
About this issue, "Admin" had note like below in the previous post,
http://cms.mpi.univie.ac.at/vasp-forum/ ... 2.0#p14030
=====================================================================================================
Postby admin » 31 Oct 2013, 01:39
The problem seems to be due to the new version of wannier90-2.0.0 (compiled with the current Intel compiler)
The variables list of wannier_setup (src/wannier_lib.F90) has two additions compared to wannier90-1.2:
proj_s_loc
proj_s_qaxis_loc
which are "optional, intent(out)".
VASP does not (yet) use these quantities, and as such, calls wannier_setup without them.
This should not be a problem, since these variables are declared as optionals, but apparently the ifort compiler messes up (we have not tried other compilers).
Solution:
1) delete these 2 parameters from the call list of wannier_setup in wannier_lib.F90
2) comment out all lines in wannier_setup referring to these variables,
i.e., their declaration and a single if-clause.
Last edited by admin on 31 Oct 2013, 01:39, edited 1 time in total.
=====================================================================================================
I have a quick question.
Is there anyone who have not been encountered any serious problem (error) originated from those parameters?
The wannier90 manual says that these parameters are optional
but I'm not quite sure this is true for all the purpose in use of wannier90 within post process way.
For example, berry curvature related calculations, or spinor dependent calculations
In addition, does vasp work with spin-orbit calculations with library mode of wannier90, for both V1.2 and V2.0.x ?
Sincerely,
HJ Kim.