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Dear Wien2k user,
In the ELNES calculation of B-K edge for Ni3B by TELNES3, warnings
followed by bad integral phrases like below show up in the
case.outputelnes in radial integration, while the other edge's ELNES
By default openmpi does not export $LD_LIBRARY_PATH, so you need in
parallel options something like
setenv WIEN_MPIRUN mpirun -x LD_LIBRARY_PATH -x PATH -np _NP_
-machinefile _HOSTS_ _EXEC_
(See SRC_mpiutil which has some other examples)
On Wed, Jan 15, 2014 at 4:23 PM, Joshua Davis
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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