[Wien] phonon calculation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Sep 28 07:45:14 CEST 2011
Please, read the uG (section about strucutre optimization).
If you do that, you will read that when running min_lapw
it appends the last scf-iteration of each geometry step to
a file case.scf_mini.
Obviously, you must check this file:
grep :ENE *_mini ?does the energy go down and reaches a minimum ?
grep :FGLxxx *_mini ? do it for all your atoms "xxx". Do the forces
go down and get close to zero ?
You cannot just post every question you have to the mailing list.
You have to try to solve things yourself first, and only as last
option contact the mailing list.
Am 28.09.2011 06:17, schrieb Yundi Quan:
> 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 <mailto: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 <mailto: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 <mailto: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 <mailto: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 <tel:5.623000000> 0.000000000 -0.010500000
> >> > total forces
> >> > :FGL002: 2.ATOM 0.000000000 0.000000000
> >> > 0.000000000 total forces
> >> > :FGL003: 3.ATOM -2.129500000 <tel:2.129500000> 0.000000000
> >> > 5.691000000 total forces
> >> > :FGL004: 4.ATOM 33.965000000 5.442500000 <tel: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 <mailto: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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> >> >>
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> >> >>
> >>
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> >
> >
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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 <tel:%28847%29%20491-3996> Fax: (847) 491-7820 <tel:%28847%29%20491-7820>
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu <http://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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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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