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
It would be helpful to give a hint of the structure you attempt to
calculate (better enclose the structure file).
Oleg
On Jan 16, 2014 8:49 PM, Hua Peng penghu...@gmail.com wrote:
Dear Wien2k users,
I have questions about the Wien2K force output.
After I run run_lapw -fc 0.01 -p , the
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.
__
Thank you Laurence for your suggestion. I will have a try.
Best,
Hua
2014/1/16 Laurence Marks l-ma...@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
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