Both calculations converged to -cc 0.0001 before 40 cycles, but the case with
previous .clm converged rapidly. Actually i test these two calculation to be
sure that the results are same or not. As i know in volume optimization also
the old .clm use for next volume by clmextrapol_lapw
Dear Prof. Peter Blaha
I run first a program by using lattice parameter=5.95 and then using its .clm
for next program with lattice parameter=6.08 by the method which you mentioned.
Furthermore I start running the latter program (6.08) without using any
previous .clm file in separate
First questions: are both calculations converged or stopped
automatically after 40 cycles ?? Is :DIS comparable and small ?
In magnetic systems (in particular when you use GGA+U ??) it is always
possible to obtain several local-minimum solutions.
Compare your total energies, the lower one
dear users.
I want to find the optimized value of RKmax and k-mesh for a half-metal
compound. The charge convergence of the scf takes very long time and i want to
use the old .clm for new one in finding RKmax or k-mesh process. When i
save_lapw the old program and start new one by the
Thank you very much dear Professor Peter Blaha.
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