[Wien] force convergence

[stargmoon]

Dear wien2k user,
 
After I did "run_lapw -i 50 -fc 0.001", the job stoped after 19 iterations, and I got the force as following (only the last few iterations),
 
:FOR001:   1.ATOM          0.000          0.000          0.000          0.000
:FOR002:   2.ATOM         47.464          0.000          0.000        -47.464
:FOR003:   3.ATOM          0.000          0.000          0.000          0.000
:FOR001:   1.ATOM          0.000          0.000          0.000          0.000
:FOR002:   2.ATOM         47.465          0.000          0.000        -47.465
:FOR003:   3.ATOM          0.000          0.000          0.000          0.000
:FOR001:   1.ATOM          0.000          0.000          0.000          0.000
:FOR002:   2.ATOM         47.466          0.000          0.000        -47.466
:FOR003:   3.ATOM          0.000          0.000          0.000          0.000
:FOR001:   1.ATOM          0.000          0.000          0.000          0.000
:FOR002:   2.ATOM         47.466          0.000          0.000        -47.466
:FOR003:   3.ATOM          0.000          0.000          0.000          0.000
:FOR001:   1.ATOM          0.000          0.000          0.000          0.000
:FOR002:   2.ATOM        158.872          0.007          0.012       -158.872
:FOR003:   3.ATOM          0.000          0.000          0.000          0.000
 
I don't understand which number is the real force on atom 2, -47.466 or -158.872.
 
I noticed that after I did min_lapw to optimize the internal free coordinates, I did another seperated self-consistent calculation with the optimized coordinates, the resultant forces are different from the ones given by the min_lapw. What's the problem?
 
Thanks in advance for your reply.
 
Best,
 
Stargmoon

		
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