Hi
I want to extract the wavefunctions using pw.x -pw2casino. I use PBE+SOC as
implemented in PWSCF v.5.4.0 and also PWSCF v.6.1 code to collect the
wavefunctions.
However I get the error message after the convergence using both versions.
! total energy = -483.74343066 Ry
Harris-Foulkes estimate = -483.74343068 Ry
estimated scf accuracy < 0.00000015 Ry
total all-electron energy = -9683.110071 Ry
The total energy is the sum of the following terms:
one-electron contribution = -996.39203589 Ry
hartree contribution = 501.72766193 Ry
xc contribution = -42.70749299 Ry
ewald contribution = 347.74778137 Ry
one-center paw contrib. = -294.11934395 Ry
smearing contrib. (-TS) = -0.00000113 Ry
convergence has been achieved in 8 iterations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pw2casino (2):
noncollinear/spinorbit magnetism not (yet) implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Can somebody help me
Thanks
Naseem Ud Din
Graduate Candidate
University of Central Florida
Orlando USA
Cell # +1-407-683-3016
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