Hi,

I use abinit 8.2.3. Now I am running some calculations for optimizing my crystal using these parameters:

nspinor 2

optcell 2

ionmov 2

ntime 1000

dilatmx 1.15

ecutsm 0.5

tolmxf 5.0d-8

nstep 1000

diemac 12.0

toldfe 1.0d-22

and xred, etc

When I looked at output file, force is converged as I had requested. Also the order of stress is -11 (in hartree/bohr^3 ).

Then I used these optimized parameters to run a scf cycle:

acell, angdeg, xred from the end of output.

Also, I use these items for scf cycles:

nstep 1000

diemac 12.0

toldfe 1.0d-22

After, running scf, I see that the force and stress have increased! The order of force and stress are -6 in hartree/bohr and -5 in hartree/bohr^3, respectively.

I'd appreciate if you could guide me what to do to solve this problem.

I should mention that my structure is Rhomohedral and I am using optimized value for kpoint grid and ecut, i.e. 8*8*8 and 16 Ha, respectively.

Thank you so much!

Regards,

Shima