[Wien] phonon calculation

Yundi Quan quanyundi at gmail.com
Wed Sep 28 06:17:56 CEST 2011 

grep -e :DIS *mini gives
:DIS  :  CHARGE DISTANCE       ( 0.0002411 for atom    3 spin 2)
 0.0002321
:DIS  :  CHARGE DISTANCE       ( 0.0000967 for atom    2 spin 2)
 0.0000907
:DIS  :  CHARGE DISTANCE       ( 0.0000777 for atom    2 spin 2)
 0.0000382
grep 'ENERGY' *dayfile gives

:ENERGY convergence:  0 0 0
:ENERGY convergence:  0 0 0
:ENERGY convergence:  0 0 .0005376350000000
:ENERGY convergence:  0 0 .0000719450000000
:ENERGY convergence:  0 0 .0000384400000000
:ENERGY convergence:  0 0 .0000242800000000
:ENERGY convergence:  0 0 .0000175400000000
:ENERGY convergence:  0 0 .0000159600000000
:ENERGY convergence:  0 0 .0000115700000000
:ENERGY convergence:  0 0 .0000093000000000
:ENERGY convergence:  0 0 .0000085600000000

grep 'CHARGE' *dayfile gives

:CHARGE convergence:  0 0.0000 0
:CHARGE convergence:  0 0.0000 0
:CHARGE convergence:  0 0.0000 .0015719
:CHARGE convergence:  0 0.0000 .0009035
:CHARGE convergence:  0 0.0000 .0013656
:CHARGE convergence:  0 0.0000 .0006837
:CHARGE convergence:  0 0.0000 .0001768
:CHARGE convergence:  0 0.0000 .0000724
:CHARGE convergence:  0 0.0000 .0001294
:CHARGE convergence:  0 0.0000 .0000564
:CHARGE convergence:  0 0.0000 .0000777

grep -e :MIN *tM gives

 :MIN Minimizing for           12  parameters
:MIN IT  NF     E       RELDF   PRELDF    RELDX   STPPAR   D*STEP   NPRELDF
:MIN  1  2-0.5049D+00  0.1D-01  0.1D-01  0.4D-02  0.0D+00  0.1D+00  0.1D-01
:MIN  2  3-0.5055D+00  0.1D-02  0.9D-03  0.2D-02  0.0D+00  0.3D-01  0.9D-03

I did initialize my new calculation. However, symmetry operations do not
change. Port option is on.

Yundi



On Tue, Sep 27, 2011 at 7:23 AM, Laurence Marks <L-marks at northwestern.edu>wrote:

> You should include -ec 0.0001 (or similar) and perhaps -cc 0.0005 in
> the minimization, but I would be surprised it this is what happened.
> Do a "grep -e :DIS *mini " to see if it did not properly converge. I
> also suggest a "grep -e WARN *tM" and/or "grep -e :MIN *tM" to look at
> the output of the minimization to see if it really worked -- it might
> not have. (Read case.outputM)
>
> With your new calculation did you re-initialize? If so, check if you
> have the same symmetry operations in the new and old files, they might
> have changed. You can use "x patchsymm ; cp *.struct_new *.struct "
> (change as appropriate) in case of symmetry deviations which can occur
> with older versions (but you seem to be using the current one).
>
> N.B., the "-i 4000" should not be needed, at most "-i 100". If it
> really needs so many iterations to converge something is wrong.
> N.N.B., I assume that you used PORT in the minimization. If not, you
> have to look much more carefully at the output to see if it worked.
>
> 2011/9/27 Yundi Quan <quan at ms.physics.ucdavis.edu>:
> > Hi, I checked my calculations. And I can confirm that RMT, RKMAX does not
> > change. The density seems to have converged at least according to the
> > convergence criterion.
> > :ENERGY convergence:  1 0.000001 .0000004300000000
> > :CHARGE convergence:  1 0.0001 -.0000820
> > :FORCE convergence: 1 0.1 .051 XCO .010 XCO .004 XC
> > I also checked the structure file atom by atom and did not find any
> > discrepancy.
> >
> > The only thing which I am not quite sure is the command I use
> > min -i 1000 -s 4 -j 'runsp_lapw -I -i 4000 -fc 1.0 -p -it '
> > I did not specify energy convergence criteria in my min calculation. I
> think
> > that is the reason for the huge total force on atoms.
> >
> >
> > Yundi
> >
> >
> > 2011/9/27 Laurence Marks <L-marks at northwestern.edu>
> >>
> >> Some guesses:
> >> # You changed RMT, RKMAX and the earlier ones were not good enough.
> >> # You are not looking at a converged density.
> >> # You made a mistake when copying the struct files.
> >>
> >> 99.99% probability that this is a "user error", I.e. you did something
> >> wrong.
> >>
> >> On Sep 27, 2011 7:54 AM, "Yundi Quan" <quan at ms.physics.ucdavis.edu>
> wrote:
> >> > Hi, Thanks for your suggestion. However, it turns out that I did use
> -fc
> >> > 0.1. But still the force is very large. I paste the end of scf file
> >> > below.
> >> >
> >> >
> >> > FGL001: 1.ATOM -5.623000000 0.000000000 -0.010500000
> >> > total forces
> >> > :FGL002: 2.ATOM 0.000000000 0.000000000
> >> > 0.000000000 total forces
> >> > :FGL003: 3.ATOM -2.129500000 0.000000000
> >> > 5.691000000 total forces
> >> > :FGL004: 4.ATOM 33.965000000 5.442500000
> >> > 24.743000000 total forces
> >> > :FSUM : Sum of forces Fx,Fy,Fz 0.00000
> >> > 0.00000 0.00000
> >> >
> >> >
> >> > Yundi
> >> >
> >> > On Tue, Sep 27, 2011 at 12:08 AM, Stefaan Cottenier <
> >> > Stefaan.Cottenier at ugent.be> wrote:
> >> >
> >> >>
> >> >> I have another problem. After running 'min ....', I got a structure
> >> >> with
> >> >>> very small force. However, when I do another calculation with the
> >> >>> structure I got, the total force on each atom becomes very large.
> What
> >> >>> is the reason for this?
> >> >>>
> >> >>
> >> >> Check whether it mentions partial forces or total forces at the end
> of
> >> >> the
> >> >> :FOR or :FGL lines. Probably your calculation with large forces was
> >> >> done
> >> >> withouth -fc, and lists only the partial forces. Add another
> iteration
> >> >> with
> >> >> TOT changed to FOR in case.in2(c) (which is what -fc does in its last
> >> >> iteration).
> >> >>
> >> >> Stefaan
> >> >>
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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
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