Example: Elastic tensorΒΆ

Download ElasticTensor.run

#! /bin/sh


# === Diamond ===

AMS_JOBNAME=Diamond $ADFBIN/ams << EOF

   Task GeometryOptimization

   Properties
       ElasticTensor Yes
   End

   System
      Atoms
         C  0.44625  0.44625  2.23125
         C  2.23125  2.23125  2.23125
         C -2.23125 -2.23125 -2.23125
         C -0.44625 -0.44625 -2.23125
         C -0.44625 -2.23125 -0.44625
         C  1.33875 -0.44625 -0.44625
         C -2.23125 -0.44625 -0.44625
         C -0.44625  1.33875 -0.44625
         C -0.44625 -0.44625  1.33875
         C  1.33875  1.33875  1.33875
         C -1.33875 -1.33875 -1.33875
         C  0.44625  0.44625 -1.33875
         C  0.44625 -1.33875  0.44625
         C  2.23125  0.44625  0.44625
         C -1.33875  0.44625  0.44625
         C  0.44625  2.23125  0.44625
      End
      Lattice
         0.0  3.57 3.57
         3.57 0.0  3.57
         3.57 3.57 0.0
      End
   End

   GeometryOptimization
       OptimizeLattice Yes
       Convergence Gradients=1.0e-5 StressEnergyPerAtom=1.0e-4
       Method Quasi-Newton
   End

   Engine DFTB
       Model DFTB
       ResourcesDir DFTB.org/mio-1-1
       KSpace
           Type Symmetric
           Symmetric KInteg=3
       End
       Technical AnalyticalStressTensor=False # Not yet supported with symmetric k-space grid.
   EndEngine

EOF


# === Boron-Nitride sheet ===

# 3x3 super-cell, no k-space sampling

AMS_JOBNAME=BN_sheet $ADFBIN/ams << EOF

   Task GeometryOptimization

   Properties
       ElasticTensor Yes
   End

   System
      Atoms
         N  3.76095075   0.723795     0.0
         N  5.01460112   2.89518114   0.0
         B -3.76095112  -2.17138614   0.0
         B -2.50730075   0.0          0.0
         B -1.25365038   2.17138614   0.0
         B -1.25365037  -2.17138614   0.0
         B  0.0          0.0          0.0
         B  1.25365037   2.17138614   0.0
         B  1.25365038  -2.17138614   0.0
         B  2.50730075   0.0          0.0
         B  3.76095112   2.17138614   0.0
         N -2.50730112  -1.44759114   0.0
         N -1.25365075   0.723795     0.0
         N  -3.8e-07      2.89518114 0.0
         N  -3.7e-07     -1.44759114 0.0
         N  1.25365      0.723795     0.0
         N  2.50730037   2.89518114   0.0
         N  2.50730038  -1.44759114   0.0
      End
      Lattice
         7.52190225 0.0
         3.76095111 6.51415842
      End
   End

   GeometryOptimization
      OptimizeLattice Yes
      Convergence Gradients=1.0e-4
      Method Quasi-Newton
   End

   Engine DFTB
      ResourcesDir DFTB.org/matsci-0-3
      KSpace Quality=GammaOnly
   EndEngine

EOF


# === Polyoxyethylene ===

# primitive cell with k-space sampling

AMS_JOBNAME=Polyoxyethylene $ADFBIN/ams << EOF

   Task GeometryOptimization

   Properties
      ElasticTensor Yes
   End

   ElasticTensor
      StrainStepSize 0.002
      MaxGradientForGeoOpt 2.0e-4
   End

   System
      Atoms
         C   -0.279368361   -0.125344097   -0.026221791
         O    0.840592835   -0.919621431   -0.193214154
         H   -0.279527057    0.337014408    0.997733792
         H   -0.281697417    0.707951120   -0.778297849
      End
      Lattice
         2.240292981
      End
   End

   GeometryOptimization
      OptimizeLattice Yes
      Convergence Gradients=1.0e-4
   End

   Engine DFTB
      ResourcesDir DFTB.org/3ob-3-1
      KSpace
          Type Symmetric
          Symmetric KInteg=5
      End
      Technical AnalyticalStressTensor=False # Not yet supported with symmetric k-space grid.
   EndEngine

EOF


# Note: the elastic tensor is also printed to standard output.

echo ""
echo "Extract the elastic tensor of Diamond from the rkf file:"
$ADFBIN/adfreport Diamond.results/dftb.rkf -r "AMSResults%ElasticTensor#12.4f##6"

echo ""
echo "Extract the elastic tensor of Boron-Nitride from the rkf file:"
$ADFBIN/adfreport BN_sheet.results/dftb.rkf -r "AMSResults%ElasticTensor#12.4f##3"

echo ""
echo "Extract the elastic tensor of Polyoxyethylene from the rkf file:"
$ADFBIN/adfreport Polyoxyethylene.results/dftb.rkf -r "AMSResults%ElasticTensor#12.4f##1"