[CP2K-user] [CP2K:18167] SELECTED_STATES_ON_ATOM_LIST in nmr calculation

[Ronald Cohen]

I wanted to speed up NMR calculations by only computing for H's, but this 
either seems not to work or I do not understand it. It gives the SHIFTS for 
all the atoms.
I have:
  &LINRES
      PRECONDITIONER FULL_KINETIC
      EPS 1E-13
      MAX_ITER 20000
      ENERGY_GAP 0.01
      RESTART .FALSE.
      RESTART_EVERY 10 
      &CURRENT
         RESTART_CURRENT .FALSE.
         CHI_PBC .TRUE.
         ORBITAL_CENTER WANNIER
         &INTERPOLATOR
           &CONV_INFO MEDIUM
           &END CONV_INFO 
         &END INTERPOLATOR
         GAUGE R_AND_STEP_FUNCTION
         *SELECTED_STATES_ON_ATOM_LIST 109..112*
      &END CURRENT
      &LOCALIZE
       OUT_ITER_EACH 100
       EPS_LOCALIZATION 0.001
       METHOD JACOBI
       RESTART .FALSE.
       STATES OCCUPIED
        &PRINT
          &LOC_RESTART
          &END LOC_RESTART
        &END PRINT
        MAX_ITER 20000
     &END LOCALIZE
     &NMR
      &END NMR
    &END LINRES

Any help would be appreciated.

Sincerely,

Ron

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