[Wien] force output problem

[Laurence Marks]

Total Forces have the Pulay corrections included.

Partial Forces do not, are not the correct ones to use and are different.

There is nothing wrong. Note that run_lapw only converges the electron
density with MSR1, you need to use MSR1a to minimize the forces.

______________________________
Laurence Marks
Dept Mat Sci & Eng
Northwestern University
www.numis.northwestern.edu
847 491 3996
On Jan 16, 2014 7:49 PM, "Hua Peng" <penghua85 at gmail.com> wrote:

> Dear Wien2k users,
> I have questions about the Wien2K force output.
> After I run run_lapw -fc 0.01 -p &, the calculation converged, which
> means the force in the system should small than 0.01mRy/a.u..
> But in end of  the scf file, the last interaction gives,
>
>        TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy
> Fz     with/without FOR in case.in2
> :FOR001:   1.ATOM       0.000000       0.000000       0.000000
> 0.000000 total forces
> :FOR002:   2.ATOM       0.000000       0.000000       0.000000
> 0.000000 total forces
> :FOR003:   3.ATOM       6.480000       0.000000       0.000000
> -6.480000 total forces
>
>        TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
> :FGL001:   1.ATOM                 0.000000000     0.000000000
> 0.000000000 total forces
> :FGL002:   2.ATOM                 0.000000000     0.000000000
> 0.000000000 total forces
> :FGL003:   3.ATOM                -6.480000000     0.000000000
> 0.000000000 total forces
> :FSUM  : Sum of forces Fx,Fy,Fz            0.00000            0.00000
>           0.00000
>
> Besides, in the previous two  interaction, the force is 1.905.
>
>      TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy
> Fz     with/without FOR in case.in2
> :FOR001:   1.ATOM          0.000          0.000          0.000
>  0.000 partial forces
> :FOR002:   2.ATOM          0.000          0.000          0.000
>  0.000 partial forces
> :FOR003:   3.ATOM          1.905          0.000          0.000
>  1.905 partial forces
>
> Is the TOTAL force in the last interaction the sum of force in the
> cell? The equivalent atom for ATOM3 is 4.
> Best,
> Hua Peng
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