Hi,
I am trying to read in input movecs, setup the DFT Hamiltonian and diagonalize once only. I put
iteration 1
in the input. It in principle does what I want (i.e., I can analyse the output properly) but the program execution still reports and error since the convergence criteria are not met. Therefore I tried to specify a dummy convergence criterion, say
convergence energy 1e4
This fails with
grid_nbfm: silly accgauss 0
Then I tried with
[code]convergence density 1e-3[\code]
which should have worked since after the first iteration the RMS density is 3e-4 and it says in the documentation that
Quote:username Convergence is satisfied by meeting any or all of three criteria...
but it still complains about the energy not converging.
Did I miss anything?
Cheers,
Bob
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