Dear all: I use the ev.x to fit my equation of state but get several results that doesn't match. Below is an example: 1.4989396432 -6.0466776328 1.5430233198 -6.0795705718 1.5879629631 -6.0993455319 1.6804430727 -5.9859764266 The first column is volume and the second energy with Ry. After ev.x I input Ang, noncubic, 4, it gives me a results of 0.40 for minimal volume. It is certainly wrong.
Aother example for the below data: 10.1 -48.570860572794118 10.3 -49.368013045588235 10.5 -49.714550792647060 10.7 -49.667482497058820 10.9 -49.305953287500003 The first column is lattice constant with angstrom and the second energy with Ry. After ev.x I input Ang, sc, 4, it gives me 10.50369, while I get a different value 10.57517 by fitting to the formula in PRB 28,5480 (1983) of Murnaghan's equation.: http://gilgamesh.cheme.cmu.edu/doc/software/jacapo/appendices/appendix-eos.html I have tested many groups of data but the discrepancy is there for those large lattice parameters. Does ev.x use another equation or something else I have missing? Thank you very much.
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