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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