[Pw_forum] (no subject)

naseem naseem91 at gmail.com
Fri Aug 4 17:57:46 CEST 2017


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
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


Naseem Ud Din
Graduate Candidate
University of Central Florida
Orlando USA
Cell # +1-407-683-3016
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