diff --git a/examples/ELASTIC/in.elastic b/examples/ELASTIC/in.elastic index 90f2bf38ca2b4455ddfcd042cd880d1022af1db6..15db19913eff66422c5f7bc1b13ea8f0af7d5bb4 100644 --- a/examples/ELASTIC/in.elastic +++ b/examples/ELASTIC/in.elastic @@ -145,12 +145,27 @@ variable C45all equal 0.5*(${C45}+${C54}) variable C46all equal 0.5*(${C46}+${C64}) variable C56all equal 0.5*(${C56}+${C65}) +# Average moduli for cubic crystals + +variable C11cubic equal (${C11all}+${C22all}+${C33all})/3.0 +variable C12cubic equal (${C12all}+${C13all}+${C23all})/3.0 +variable C44cubic equal (${C44all}+${C55all}+${C66all})/3.0 + +variable bulkmodulus equal (${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 C11all = ${C11all} ${cunits}" print "Elastic Constant C22all = ${C22all} ${cunits}" print "Elastic Constant C33all = ${C33all} ${cunits}" @@ -179,3 +194,11 @@ print "Elastic Constant C45all = ${C45all} ${cunits}" print "Elastic Constant C46all = ${C46all} ${cunits}" print "Elastic Constant C56all = ${C56all} ${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}"