Dear QE developers,
comparing vc-relax calculations between BFGS(4.2.1) and the latest BFGS(from
CVS) I faced with a following problem:
the newest QE calculates one extra point after achieving convergence
criteria (etot_conv_thr,force_conv_thr,press_conv_thr),
which leads to slightly higher total energy.
Here are the two latest energies from outputs:
v.4.2.1 CVS(18.04.2011)
-242.66342170 Ry -242.66342267 Ry
-242.66342336 Ry -242.66284562 Ry
One can see that there is a good agreement between the last energy by
v.4.2.1 and next to the last by CVS-version, whereas
the last energy by CVS is higher by ~ 0.5 mRy.
I tried relax (cell shape fixed) also - it works fine, no extra point
calculation.
--
Best regards, Max Popov
Ph.D. student
Materials center Leoben (MCL), Leoben, Austria.
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