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Added elastic constant example at finite temperature

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14101 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2015-10-05 18:49:23 +00:00
parent db4d01260b
commit 8a024fa64b
1 changed files with 8 additions and 0 deletions
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8
examples/ELASTIC_T/in.elastic
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@ -157,6 +157,10 @@ variable poissonratio equal 1.0/(1.0+${C11cubic}/${C12cubic})
# C12 = 76.4 GPa # C12 = 76.4 GPa
# C44 = 56.4 GPa # C44 = 56.4 GPa
print "========================================="
print "Components of the Elastic Constant Tensor"
print "========================================="
print "Elastic Constant C11all = ${C11all} ${cunits}" print "Elastic Constant C11all = ${C11all} ${cunits}"
print "Elastic Constant C22all = ${C22all} ${cunits}" print "Elastic Constant C22all = ${C22all} ${cunits}"
print "Elastic Constant C33all = ${C33all} ${cunits}" print "Elastic Constant C33all = ${C33all} ${cunits}"
@ -185,6 +189,10 @@ print "Elastic Constant C45all = ${C45all} ${cunits}"
print "Elastic Constant C46all = ${C46all} ${cunits}" print "Elastic Constant C46all = ${C46all} ${cunits}"
print "Elastic Constant C56all = ${C56all} ${cunits}" print "Elastic Constant C56all = ${C56all} ${cunits}"
print "========================================="
print "Average properties for a cubic crystal"
print "========================================="
print "Bulk Modulus = ${bulkmodulus} ${cunits}" print "Bulk Modulus = ${bulkmodulus} ${cunits}"
print "Shear Modulus 1 = ${shearmodulus1} ${cunits}" print "Shear Modulus 1 = ${shearmodulus1} ${cunits}"
print "Shear Modulus 2 = ${shearmodulus2} ${cunits}" print "Shear Modulus 2 = ${shearmodulus2} ${cunits}"