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.<div>I have:<div>  &LINRES<br>      PRECONDITIONER FULL_KINETIC<br>      EPS 1E-13<br>      MAX_ITER 20000<br>      ENERGY_GAP 0.01<br>      RESTART .FALSE.<br>      RESTART_EVERY 10 <br>      &CURRENT<br>         RESTART_CURRENT .FALSE.<br>         CHI_PBC .TRUE.<br>         ORBITAL_CENTER WANNIER<br>         &INTERPOLATOR<br>           &CONV_INFO MEDIUM<br>           &END CONV_INFO <br>         &END INTERPOLATOR<br>         GAUGE R_AND_STEP_FUNCTION<br>         <b>SELECTED_STATES_ON_ATOM_LIST 109..112</b><br>      &END CURRENT<br>      &LOCALIZE<br>       OUT_ITER_EACH 100<br>       EPS_LOCALIZATION 0.001<br>       METHOD JACOBI<br>       RESTART .FALSE.<br>       STATES OCCUPIED<br>        &PRINT<br>          &LOC_RESTART<br>          &END LOC_RESTART<br>        &END PRINT<br>        MAX_ITER 20000<br>     &END LOCALIZE<br>     &NMR<br>      &END NMR<br>    &END LINRES<br></div></div><div><br></div><div>Any help would be appreciated.</div><div><br></div><div>Sincerely,</div><div><br></div><div>Ron</div><div><br></div>

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