[Wien] difficult to converge

Mon Sep 26 20:05:48 CEST 2011

Almost impossible to say anything because the energy is not what you
should be monitoring and does not tell us much. Assuming that you are
using 11.1 (should work with 10.X and some earlier versions as well)
paste the command below to ~/bin/Check then run it in the relevant
directory. Also do things like "grep -e :MMTOT *.scf " to see if your
magnetic moment is stable or has not converged, "grep -e ":CTO " " for
the interstitial charge. It may be that you started from a bad initial
guess, have too few k-points, would do better with TEMPS 0.018 (i.e.
RT).

--- Paste to ~/bin/Check , do "chmod a+x ~/bin/Check ---
grep -e :DIR -e :MV -e GREED -e :FRMS -e :ENE -e :CHARG -e PRATT -e
:DIS -e "MIXING SC" -e PLANE *.scf $1 | tail -40

On Mon, Sep 26, 2011 at 12:49 PM, Yundi Quan <quanyundi at gmail.com> wrote:
> 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
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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>

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi