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exercises:2014_ethz_mmm:hfx_h2ion

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exercise:hfx_h2ion [2014/04/10 11:14] – scleliaexercise:hfx_h2ion [2014/04/10 15:32] – oschuett
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 ===== Required Files ===== ===== Required Files =====
 +
 +==== Input File ====
 <code - H2ion.inp> <code - H2ion.inp>
 &GLOBAL &GLOBAL
Line 29: Line 31:
       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...
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     &END     &END
     &CELL     &CELL
-      ABC 10.0 10.0 10.0+      ABC 15.0 15.0 15.0
       PERIODIC NONE  ! Non periodic calculation.        PERIODIC NONE  ! Non periodic calculation. 
     &END CELL     &END CELL
Line 71: Line 79:
 </code> </code>
  
 +==== Basis Set ====
 <code - HFX_BASIS> <code - HFX_BASIS>
 H DZVP-GTH H DZVP-GTH
Line 95: Line 104:
 </code> </code>
  
 +==== Pseudo Potential ====
 <code - POTENTIAL> <code - POTENTIAL>
 H GTH-PBE-q1 H GTH-PBE-q1
exercises/2014_ethz_mmm/hfx_h2ion.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1