Hi,

I want to obtain elastic coefficient for a polymer , I use the example lammps " ELASTIC"

I add to my data file

xy xz yz 0 0 0

after

-32.2114455000000 32.2114455000000 xlo xhi

-32.2114455000000 32.2114455000000 ylo yhi

-32.2114455000000 32.2114455000000 zlo zhi

to change the box to prism.I use real unit .

the result wa too big. Would you mind guid me?

the results were below:

Elastic Constant C11all = 20496384 GPa

Elastic Constant C22all = 16007168 GPa

Elastic Constant C33all = 8994816 GPa

Elastic Constant C12all = 17244160 GPa

Elastic Constant C13all = 13000704 GPa

Elastic Constant C23all = 11747328 GPa

Elastic Constant C44all = 300032 GPa

Elastic Constant C55all = 299008 GPa

Elastic Constant C66all = 774656 GPa

Elastic Constant C14all = 1549824 GPa

Elastic Constant C15all = 100352 GPa

Elastic Constant C16all = 2238720 GPa

Elastic Constant C24all = 953856 GPa

Elastic Constant C25all = 299008 GPa

Elastic Constant C26all = 1965568 GPa

Elastic Constant C34all = 774656 GPa

Elastic Constant C35all = 600064 GPa

Elastic Constant C36all = 1651456 GPa

Elastic Constant C45all = 99840 GPa

Elastic Constant C46all = 172544 GPa

Elastic Constant C56all = 33024 GPa

BEST

Hi,

I want to obtain elastic coefficient for a polymer , I use the example lammps " ELASTIC"

I add to my data file

xy xz yz 0 0 0

after

-32.2114455000000 32.2114455000000 xlo xhi

-32.2114455000000 32.2114455000000 ylo yhi

-32.2114455000000 32.2114455000000 zlo zhi

to change the box to prism.I use real unit .

the result wa too big. Would you mind guid me?

the results were below:

Elastic Constant C11all = 20496384 GPa

Elastic Constant C22all = 16007168 GPa

Elastic Constant C33all = 8994816 GPa

Elastic Constant C12all = 17244160 GPa

Elastic Constant C13all = 13000704 GPa

Elastic Constant C23all = 11747328 GPa

Elastic Constant C44all = 300032 GPa

Elastic Constant C55all = 299008 GPa

Elastic Constant C66all = 774656 GPa

Elastic Constant C14all = 1549824 GPa

Elastic Constant C15all = 100352 GPa

Elastic Constant C16all = 2238720 GPa

Elastic Constant C24all = 953856 GPa

Elastic Constant C25all = 299008 GPa

Elastic Constant C26all = 1965568 GPa

Elastic Constant C34all = 774656 GPa

Elastic Constant C35all = 600064 GPa

Elastic Constant C36all = 1651456 GPa

Elastic Constant C45all = 99840 GPa

Elastic Constant C46all = 172544 GPa

Elastic Constant C56all = 33024 GPa

BEST

Hi,

I want to obtain elastic coefficient for a polymer , I use the example lammps " ELASTIC"

I add to my data file

xy xz yz 0 0 0

after

-32.2114455000000 32.2114455000000 xlo xhi

-32.2114455000000 32.2114455000000 ylo yhi

-32.2114455000000 32.2114455000000 zlo zhi

to change the box to prism.I use real unit .

the result wa too big. Would you mind guid me?

the results were below:

Elastic Constant C11all = 20496384 GPa

Elastic Constant C22all = 16007168 GPa

Elastic Constant C33all = 8994816 GPa

Elastic Constant C12all = 17244160 GPa

Elastic Constant C13all = 13000704 GPa

Elastic Constant C23all = 11747328 GPa

Elastic Constant C44all = 300032 GPa

Elastic Constant C55all = 299008 GPa

Elastic Constant C66all = 774656 GPa

Elastic Constant C14all = 1549824 GPa

Elastic Constant C15all = 100352 GPa

Elastic Constant C16all = 2238720 GPa

Elastic Constant C24all = 953856 GPa

Elastic Constant C25all = 299008 GPa

Elastic Constant C26all = 1965568 GPa

Elastic Constant C34all = 774656 GPa

Elastic Constant C35all = 600064 GPa

Elastic Constant C36all = 1651456 GPa

Elastic Constant C45all = 99840 GPa

Elastic Constant C46all = 172544 GPa

Elastic Constant C56all = 33024 GPa

BEST