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[½»Á÷] ¼ÆËãnormalized trace of interatomic force constant tensorsµÄС³ÌÐò

½éÉÜ
a post-processing code can calculate normalized trace of interatomic force constant tensors versus atomic distances from force_constants produced by phonopy. refer: nat. commun., 2014, 5, 3525.
¼ÆËãnormalized trace of interatomic force constant tensorsµÄС³ÌÐò

¾ßÌ幫ʽ
the interatomic force constant (ifc) tensor from first-principles calculation is
¼ÆËãnormalized trace of interatomic force constant tensorsµÄС³ÌÐò-1
where e and r¦Á represent energy and atomic position along ¦Á direction, respectively. by taking
trace of ifc tensors, we can assess bonding stiffness regardless of crystal structure or coordinate
system.
¼ÆËãnormalized trace of interatomic force constant tensorsµÄС³ÌÐò-2
finally, we need to normalize the trace values of many materials to compare their interaction
ranges as in fig. 3, since different materials have slightly different bonding stiffness. the
normalization is done by the trace value of self-interaction force_constants.
¼ÆËãnormalized trace of interatomic force constant tensorsµÄС³ÌÐò-3

###########
useage:
###########
1. chmod +x trace_ifc.x
2. phonon calculations with phonopy.
3. ./trace_ifc.x (it reads force_constants and sposcar produced by phonopy)
4. plot trace_ifc.dat with gunplot, python, or freemat and so on.
5. trace_ifc.dat ¸ñʽ˵Ã÷
¼ÆËãnormalized trace of interatomic force constant tensorsµÄС³ÌÐò-4
¼ÆËãnormalized trace of interatomic force constant tensorsµÄС³ÌÐò-5

[ Last edited by ÂþÌìÆ®Ñ© on 2020-9-5 at 10:39 ]
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  • 2020-09-02 17:12:35, 176.4 K

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