Example: Tuning precision and performance¶

#! /bin/sh

# This example shows how to tune the numerical quality of the calculation. This
# will influence both efficiency and accuracy of the calculation.

$AMSBIN/ams <<eor

Task SinglePoint 

System
   ATOMS 
      C  -2.543276676    0.646016253   -0.226282061
      C  -1.380007216   -0.349821933   -0.099968062
      C   1.066549862   -0.581911934   -0.064823014
      C   2.223931363    0.423839954   -0.118070453
      N  -0.149937993    0.193000383   -0.179010633
      N   3.452833267   -0.128914507   -0.101813389
      O  -1.589886979   -1.564606357    0.062390357
      O   2.010772661    1.647347397   -0.186192833
      H  -2.480330907    1.422845016    0.554868474
      H   3.629655835   -1.142731500   -0.018098016
      H  -2.511564496    1.180719545   -1.193540463
      H   0.024515371    1.206808884   -0.244500253
      H   1.160598100   -1.320381370   -0.884522980
      H   1.071343640   -1.136930542    0.888913220
   END
   Lattice
      7.211585775    0.000000000    0.000000000
   End
End

Engine Band 
   TITLE Quality

   NumericalQuality Normal

   ZlmFit
      Quality Normal
   End

   BeckeGrid
      Quality Basic
   End

   KSpace
      Quality Basic
   End

   SoftConfinement
      Quality VeryGood
   End

   Basis
      Type DZ
      Core Large
   End

   Relativity Level=None

   XC
      GGA PBE
   END
EndEngine
eor