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question abou the unit of rigid-atom elastic tensor in output file, Ha/(a.u.^3) or orther?
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- From: zfhou@mail.edu.cn
- To: forum@abinit.org
- Subject: question abou the unit of rigid-atom elastic tensor in output file, Ha/(a.u.^3) or orther?
- Date: Mon, 28 Mar 2005 07:43:58 +0200
Dear abinit users,
I have tested to calculate the strain pertubations of strain type for
Silicon(diamond structure) and got the output file. Now I have some question
about the rigid-atom elastic tensor.
1. What is the unit of rigid-atom elastic tensor?
2. How to map the the following data to the C11, C12, C44 of cubic Silicon?
I know the elastic tensor of cubic crystal can be written the following 6x6
matrix:
{C11 C12 C12 }
{C12 C11 C12 }
C= {C12 C12 C11 }
{ C44 }
{ C44 }
{ C44 }
Thanks for your kind help!
Regards
zhufeng
--------My calculated output file:----------------------------
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 0.0082516915 0.0000000000
1 5 2 5 0.0048080107 0.0000000000
1 5 3 5 0.0048080107 0.0000000000
1 5 1 6 0.0000000000 0.0000000000
1 5 2 6 0.0000000000 0.0000000000
1 5 3 6 0.0000000000 0.0000000000
2 5 1 5 0.0048080097 0.0000000000
2 5 2 5 0.0082516959 0.0000000000
2 5 3 5 0.0048080107 0.0000000000
2 5 1 6 0.0000000000 0.0000000000
2 5 2 6 0.0000000000 0.0000000000
2 5 3 6 0.0000000000 0.0000000000
3 5 1 5 0.0048080097 0.0000000000
3 5 2 5 0.0048080107 0.0000000000
3 5 3 5 0.0082516958 0.0000000000
3 5 1 6 0.0000000000 0.0000000000
3 5 2 6 0.0000000000 0.0000000000
3 5 3 6 0.0000000000 0.0000000000
1 6 1 5 0.0000000000 0.0000000000
1 6 2 5 0.0000000000 0.0000000000
1 6 3 5 0.0000000000 0.0000000000
1 6 1 6 0.0062890190 0.0000000000
1 6 2 6 0.0000000000 0.0000000000
1 6 3 6 0.0000000000 0.0000000000
2 6 1 5 0.0000000000 0.0000000000
2 6 2 5 0.0000000000 0.0000000000
2 6 3 5 0.0000000000 0.0000000000
2 6 1 6 0.0000000000 0.0000000000
2 6 2 6 0.0062890126 0.0000000000
2 6 3 6 0.0000000000 0.0000000000
3 6 1 5 0.0000000000 0.0000000000
3 6 2 5 0.0000000000 0.0000000000
3 6 3 5 0.0000000000 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 0.0000000000
3 6 3 6 0.0062890119 0.0000000000
-------------------------------------------------------
- question abou the unit of rigid-atom elastic tensor in output file, Ha/(a.u.^3) or orther?, zfhou, 03/28/2005
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