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exercises:2014_ethz_mmm:hfx_h2ion

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exercise:hfx_h2ion [2014/04/10 09:19] – scleliaexercise:hfx_h2ion [2014/04/10 15:06] – oschuett
Line 29: Line 29:
       PSOLVER  WAVELET       PSOLVER  WAVELET
     &END POISSON     &END POISSON
 +    
 +    &SCF                 ! need to achieve SCF-convergence at large H-H distances
 +      &OT
 +        PRECONDITIONER FULL_ALL
 +      &END OT
 +    &END SCF
          
     CHARGE 1             ! H2 cation is positively charged...     CHARGE 1             ! H2 cation is positively charged...
Line 52: Line 58:
   &SUBSYS   &SUBSYS
     &TOPOLOGY     &TOPOLOGY
-      PERIODIC NONE        ! the non periodicity has to be stated here and in the CELL section 
       &CENTER_COORDINATES  ! keep atoms away from box borders, would confuse Poisson solver       &CENTER_COORDINATES  ! keep atoms away from box borders, would confuse Poisson solver
       &END       &END
     &END     &END
     &CELL     &CELL
-      ABC 10.0 10.0 10.0 +      ABC 15.0 15.0 15.0 
-      PERIODIC NONE  ! Non periodic calculation. Non periodicity has to be stated also in the TOPOLOGY section+      PERIODIC NONE  ! Non periodic calculation. 
     &END CELL     &END CELL
     &COORD     &COORD
exercises/2014_ethz_mmm/hfx_h2ion.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1