[Pw_forum] new bfgs: strange behavior doing vc-relax
max.n.popov at gmail.com
Mon Apr 18 15:58:18 CEST 2011
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
which leads to slightly higher total energy.
Here are the two latest energies from outputs:
-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
Best regards, Max Popov
Materials center Leoben (MCL), Leoben, Austria.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users