Example: PhononsΒΆ

Download phonons.run

#! /bin/sh

# Phonons for polyphenylene vinylene (PPV)
# ========================================

AMS_JOBNAME=PPV $ADFBIN/ams << eor

Task SinglePoint

System
   Atoms
      C  1.432420914962878  -1.133348744664622  -0.6391103371334507
      C  0.075602182675705  -0.946866493711738  -0.5497084115413023
      C  2.345587368530869  -0.191932196525464  -0.0965381875924778
      C -0.466207830009865   0.191351632533680   0.0976709467922905
      C  1.803663911626683   0.948320770238396   0.5481842048314089
      C  0.446862721780109   1.134635005787038   0.6370714302545314
      C -1.855533046352049   0.415640484802555   0.2316022019049204
      C -2.841044836424757  -0.419157153044205  -0.2271278521017774
      H -0.602199468183589  -1.681633760082688  -0.9836845375123017
      H  2.480073119105696   1.685566870120453   0.9806344160825713
      H  0.050338193748088   2.021718778887199   1.1315059772026770
      H  1.827043768886768  -2.019275515588153  -1.1372628449390670
      H -2.553512025749108  -1.341888903294209  -0.7454241111668017
      H -2.143094970839948   1.336869222541756   0.7521871009187797
   End
   Lattice
      6.575588248161897 0.0 0.0
   End
End

Properties
   Phonons Yes
End

NumericalPhonons
   SuperCell
      3
   End
End

Engine MOPAC
   SCF 
      ConvergenceThreshold 1.0E-5
   End
EndEngine

eor

# Phonons for Boron-Nitrade slab (2x2 super cell)
# ===============================================

AMS_JOBNAME=BN $ADFBIN/ams << eor

Task SinglePoint

System
   Atoms
      N  1.275622848015759  -0.736481194060720  0.0
      N  2.551245696034436   1.472962389682135  0.0
      B -2.551245696034436  -1.472962389682135  0.0
      B -1.275622848015759   0.736481194060720  0.0
      B  0.0                -1.472962389679606  0.0
      B  1.275622848017218   0.736481194063248  0.0
      N -1.275622848017218  -0.736481194063248  0.0
      N  0.0                 1.472962389679606  0.0
   End
   Lattice
      5.102491392075644 0.0 0.0
      2.551245696042202 4.418887167494105 0.0
   End
End

Properties
   Phonons Yes
End

NumericalPhonons
   SuperCell
      2 0 
      0 2 
   End
End

Engine MOPAC
   SCF 
      ConvergenceThreshold 1.0E-5
   End
EndEngine

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