From ae2a7e2ebdba513c72df6e78f725a869dfb10403 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 5 Oct 2015 18:54:02 +0000
Subject: [PATCH] Made output prettier
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14103 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
examples/ELASTIC/in.elastic | 23 +++++++++++++++++++++++
1 file changed, 23 insertions(+)
diff --git a/examples/ELASTIC/in.elastic b/examples/ELASTIC/in.elastic
index 90f2bf38ca..15db19913e 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}"
--
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