Example: LDOS (STM) for a BN slab¶

# The BN slab has a band gap
# The bottom of the conduction band  (BOCB, 0.05 hartree above the fermi level)  consists of p_z orbitals on B
# The top of the valence band (TOVB, 0.2 hartree under the fermi level)  consists of p_z oribtals on N

# It is recommended to inspect BNSlab.results with amsbands
# and BNSlab.ldos.tovb.results with amsview (and the same for bocb)

system=BNSlab

export AMS_JOBNAME=$system

rm -rf $AMS_JOBNAME.results

$AMSBIN/ams<<EOF

Task SinglePoint

System
   Atoms
		B      -0.615000000    -0.355070416     0.000000000
		N       0.615000000     0.355070416     0.000000000
    End
	Lattice
	     2.460000000     0.000000000     0.000000000
	     1.230000000     2.130422493     0.000000000
End

End

Engine Band
	BandStructure Enabled=yes
	Dos CalcPDOS=yes
	kspace quality=good
EndEngine

EOF


export AMS_JOBNAME=$system.ldos.bocb

rm -rf $AMS_JOBNAME.results


$AMSBIN/ams  --delete-old-results << EOF
Task SinglePoint

LoadSystem 
    File $system.results/ams.rkf
End

Engine BAND
Restart
   File $system.results/band.rkf
   DensityPlot
End

Grid
   Type Coarse
End

DensityPlot
   LDOS
End

LDOS
   DeltaNeg 0.001
   DeltaPos 0.05
End
EndEngine
EOF



export AMS_JOBNAME=$system.ldos.tovb

rm -rf $AMS_JOBNAME.results


$AMSBIN/ams  --delete-old-results << EOF
Task SinglePoint

LoadSystem 
    File $system.results/ams.rkf
End

Engine BAND
Restart
   File $system.results/band.rkf
   DensityPlot
End

Grid
   Type Coarse
End

DensityPlot
   LDOS
End

LDOS
   DeltaNeg 0.2
   DeltaPos 0.001
End
EndEngine
EOF


echo "Begin TOC of tape41 (tovb)"

$AMSBIN/dmpkf -n 1 $system.ldos.tovb.results/TAPE41 --toc | grep LDOS

echo "End TOC of tape41"


echo "Begin TOC of tape41 (bocb)"

$AMSBIN/dmpkf -n 1 $system.ldos.bocb.results/TAPE41 --toc | grep LDOS

echo "End TOC of tape41"