[Wien] difficult to converge

[Yundi Quan]

Hi, What should I do when the calculation is difficult to converge. My
system is non-collinear magnetic and has 80 atoms per unit cell. To
calculate such a big system takes lifelong. Instead of a non-collinear
calculation,I carried out a ferrogmagnetic calculation. Such a
simplification may be one of the reasons why my calculation is not
converging. But in order to find out the magnetic moment on the atoms,
ferromagnetic calculation is the only way of approximating such a big
system. Given the fluctuating energy convergence, is there anything
which I can do to facilitate the convergence of my calculation. Thanks
a lot.

Yundi




:ENERGY convergence:  0 0.000001 .0007477550000000
:ENERGY convergence:  0 0.000001 .0005569250000000
:ENERGY convergence:  0 0.000001 .0005682100000000
:ENERGY convergence:  0 0.000001 .0004533250000000
:ENERGY convergence:  0 0.000001 .0001648150000000
:ENERGY convergence:  0 0.000001 .0008998000000000
:ENERGY convergence:  0 0.000001 .0007866450000000
:ENERGY convergence:  0 0.000001 .0003642900000000
:ENERGY convergence:  0 0.000001 .0001920600000000
:ENERGY convergence:  0 0.000001 .0001342450000000
:ENERGY convergence:  0 0.000001 .0001132200000000
:ENERGY convergence:  0 0.000001 .0000370050000000
:ENERGY convergence:  0 0.000001 .0000988250000000
:ENERGY convergence:  0 0.000001 .0002228200000000
:ENERGY convergence:  0 0.000001 .0000922650000000
:ENERGY convergence:  0 0.000001 .0001440450000000
:ENERGY convergence:  0 0.000001 .0001811600000000
:ENERGY convergence:  0 0.000001 .0004575800000000
:ENERGY convergence:  0 0.000001 .0002014600000000
:ENERGY convergence:  0 0.000001 .0004087300000000
:ENERGY convergence:  0 0.000001 .0004477550000000
:ENERGY convergence:  0 0.000001 .0002970450000000
:ENERGY convergence:  0 0.000001 .0000784250000000
:ENERGY convergence:  0 0.000001 .0000500550000000
:ENERGY convergence:  0 0.000001 .0001023300000000
:ENERGY convergence:  0 0.000001 .0001209250000000
:ENERGY convergence:  0 0.000001 .0001753750000000
:ENERGY convergence:  0 0.000001 .0002190100000000
:ENERGY convergence:  0 0.000001 .0001172350000000
:ENERGY convergence:  0 0.000001 .0002378550000000
:ENERGY convergence:  0 0.000001 .0006631500000000
:ENERGY convergence:  0 0.000001 .0007885950000000
:ENERGY convergence:  0 0.000001 .0002462250000000
:ENERGY convergence:  0 0.000001 .0002400450000000
:ENERGY convergence:  0 0.000001 .0001649250000000
:ENERGY convergence:  0 0.000001 .0001272000000000
:ENERGY convergence:  0 0.000001 .0000385150000000
:ENERGY convergence:  0 0.000001 .0001354300000000
:ENERGY convergence:  0 0.000001 .0001233200000000
:ENERGY convergence:  0 0.000001 .0000863000000000
:ENERGY convergence:  0 0.000001 .0000827100000000
:ENERGY convergence:  0 0.000001 .0001213900000000
:ENERGY convergence:  0 0.000001 .0008431850000000
:ENERGY convergence:  0 0.000001 .0003772850000000
:ENERGY convergence:  0 0.000001 .0002077700000000
:ENERGY convergence:  0 0.000001 .0000702650000000
:ENERGY convergence:  0 0.000001 .0002079000000000
:ENERGY convergence:  0 0.000001 .0004274550000000
:ENERGY convergence:  0 0.000001 .0003083400000000
:ENERGY convergence:  0 0.000001 .0005364550000000
:ENERGY convergence:  0 0.000001 .0004238400000000
:ENERGY convergence:  0 0.000001 .0003637700000000
:ENERGY convergence:  0 0.000001 .0003458350000000
:ENERGY convergence:  0 0.000001 .0002074750000000
:ENERGY convergence:  0 0.000001 .0000537050000000
:ENERGY convergence:  0 0.000001 .0000859850000000
:ENERGY convergence:  0 0.000001 .0002330650000000
:ENERGY convergence:  0 0.000001 .0002980500000000
:ENERGY convergence:  0 0.000001 .0002680950000000
:ENERGY convergence:  0 0.000001 .0001250450000000
:ENERGY convergence:  0 0.000001 .0002253050000000
:ENERGY convergence:  0 0.000001 .0003476800000000
:ENERGY convergence:  0 0.000001 .0003005800000000
:ENERGY convergence:  0 0.000001 .0004737300000000
:ENERGY convergence:  0 0.000001 .0001941450000000
:ENERGY convergence:  0 0.000001 .0001595800000000
:ENERGY convergence:  0 0.000001 .0000761100000000
:ENERGY convergence:  0 0.000001 .0000402050000000
:ENERGY convergence:  0 0.000001 .0003097700000000
:ENERGY convergence:  0 0.000001 .0005954500000000
:ENERGY convergence:  0 0.000001 .0002286600000000
:ENERGY convergence:  0 0.000001 .0004571300000000
:ENERGY convergence:  0 0.000001 .0002089550000000
:ENERGY convergence:  0 0.000001 .0002656650000000
:ENERGY convergence:  0 0.000001 .0005048050000000
:ENERGY convergence:  0 0.000001 .0008369050000000
:ENERGY convergence:  0 0.000001 .0012352950000000
:ENERGY convergence:  0 0.000001 .0010049300000000
:ENERGY convergence:  0 0.000001 .0014298150000000
:ENERGY convergence:  0 0.000001 .0005856950000000
:ENERGY convergence:  0 0.000001 .0007117150000000
:ENERGY convergence:  0 0.000001 .0008805200000000
:ENERGY convergence:  0 0.000001 .0005005150000000
:ENERGY convergence:  0 0.000001 .0001126050000000
:ENERGY convergence:  0 0.000001 .0002735350000000
:ENERGY convergence:  0 0.000001 .0003524850000000
:ENERGY convergence:  0 0.000001 .0004940450000000
:ENERGY convergence:  0 0.000001 .0003740500000000
:ENERGY convergence:  0 0.000001 .0002317100000000
:ENERGY convergence:  0 0.000001 .0004634850000000
:ENERGY convergence:  0 0.000001 .0003145350000000
:ENERGY convergence:  0 0.000001 .0005452150000000
:ENERGY convergence:  0 0.000001 .0003505300000000
:ENERGY convergence:  0 0.000001 .0001695800000000
:ENERGY convergence:  0 0.000001 .0000551850000000
:ENERGY convergence:  0 0.000001 .0003727650000000
:ENERGY convergence:  0 0.000001 .0001634050000000