# Average moduli for cubic crystals

variable C11cubic equal (${C11}+${C22}+${C33})/3.0
variable C12cubic equal (${C12}+${C13}+${C23})/3.0
variable C44cubic equal (${C44}+${C55}+${C66})/3.0

variable bulkmodulus equal (${C11cubic}+2*${C12cubic})/3.0
variable shearmodulus1 equal ${C44cubic}
variable shearmodulus2 equal (${C11cubic}-${C12cubic})/2.0
variable poissonratio equal 1.0/(1.0+${C11cubic}/${C12cubic})
  
# For Stillinger-Weber silicon, the analytical results
# are known to be (E. R. Cowley, 1988):
#               C11 = 151.4 GPa
#               C12 = 76.4 GPa
#               C44 = 56.4 GPa

#print "========================================="
#print "Components of the Elastic Constant Tensor"
#print "========================================="

print "Elastic Constant C11 = ${C11} ${cunits}"
print "Elastic Constant C22 = ${C22} ${cunits}"
print "Elastic Constant C33 = ${C33} ${cunits}"

print "Elastic Constant C12 = ${C12} ${cunits}"
print "Elastic Constant C13 = ${C13} ${cunits}"
print "Elastic Constant C23 = ${C23} ${cunits}"

print "Elastic Constant C44 = ${C44} ${cunits}"
print "Elastic Constant C55 = ${C55} ${cunits}"
print "Elastic Constant C66 = ${C66} ${cunits}"

print "Elastic Constant C14 = ${C14} ${cunits}"
print "Elastic Constant C15 = ${C15} ${cunits}"
print "Elastic Constant C16 = ${C16} ${cunits}"

print "Elastic Constant C24 = ${C24} ${cunits}"
print "Elastic Constant C25 = ${C25} ${cunits}"
print "Elastic Constant C26 = ${C26} ${cunits}"

print "Elastic Constant C34 = ${C34} ${cunits}"
print "Elastic Constant C35 = ${C35} ${cunits}"
print "Elastic Constant C36 = ${C36} ${cunits}"

print "Elastic Constant C45 = ${C45} ${cunits}"
print "Elastic Constant C46 = ${C46} ${cunits}"
print "Elastic Constant C56 = ${C56} ${cunits}"

print "========================================="
print "Average properties for a cubic crystal"
print "========================================="

print "Bulk Modulus = ${bulkmodulus} ${cunits}"
print "Shear Modulus 1 = ${shearmodulus1} ${cunits}"
print "Shear Modulus 2 = ${shearmodulus2} ${cunits}"
print "Poisson Ratio = ${poissonratio}"

# summarize sampling protocol

variable tmp equal atoms
print "Number of atoms = ${tmp}"
print "Stress sampling interval = ${nevery}"
variable tmp equal ${nrun}/${nevery}
print "Stress sample count = ${tmp}"
print "Born sampling interval = ${neveryborn}"
variable tmp equal ${nrun}/${neveryborn}
print "Born sample count = ${tmp}"