15.09 SIC code - FOD Force testing

Submitted by yyamamoto on Tue, 09/19/2017 - 21:56

Comparison of FOD forces from 1509 code against Perfect code.

FOD Forces 15.09 15.09 15.09 Perfect Perfect Perfect
System Iteration Energy Force Iteration Energy Force
O2 40 -150.532208342396 1.93437E+00 40 -150.532208340982 1.93437E+00
C 35 -37.948149980841 8.70048E-02 33 -37.949732226438 5.98195E-02 *
Ne 19 -129.280486811818 4.92905E-08 19 -129.280486809783 4.93064E-08
Si 40 -290.009172036716 0.00000E+00 26 -290.009493219802 2.72566E-03 *
Ar 22 -528.536504273164 1.36560E-05 22 -528.536504267612 1.36592E-05
Cu 33 -1642.9669101984 1.42033E-02 33 -1642.96691020445 1.42033E-02
Zn 19 -1782.09202782696 4.29770E-01 19 -1782.09202784385 4.29770E-01
As 27 -2239.09827171692 1.17216E-02 27 -2239.09827171562 1.17216E-02
Kr 30 -2757.60622134865 6.05614E-03 30 -2757.60622135151 6.05614E-03
N2 26 -109.854697003805 1.32926E-02 26 -109.854697003943 1.32926E-02

*Note that energy and convergence of C and Si are different between the two codes. It doesn't make too much sense comparing FOD forces in these two cases.

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