[Wien] force output problem

[Hua Peng]

Thank you Laurence for your suggestion. I will have a try.
Best,
Hua

2014/1/16 Laurence Marks <L-marks at northwestern.edu>:
> 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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