Yes, actually the rest of the calculation does significantly misbehave and in a strange way too:
In the optimization it says "Bad parameter set" and does not alter the parameters.1.casl compared to the parameters.0.casl. Never the less the energy and variance change between the 0th and the 1st iteration (see output of envmc below. Later on, the linear parameters change to very small numbers (in the 3rd iteration) and then the calculation goes wild.):
Code: Select all
VMC #1: E = -244.06(4) ; var = 59.1(7) (parameters.0.casl)
VMC #2: E = -239.44(8) ; var = 84(1) (parameters.1.casl)
VMC #3: E = -239.44(8) ; var = 83(1) (parameters.2.casl)
VMC #4: E = -239.48(8) ; var = 84(2) (parameters.3.casl)
Warning: [CHECK_KE] This may indicate a problem. Continuing run, however,
because the KE_FORGIVE flag is set to T.
VMC #5: E = NaN ; var = NaN (parameters.4.casl)*
Warning: [CHECK_KE] This may indicate a problem. Continuing run, however,
because the KE_FORGIVE flag is set to T.
VMC #6: E = NaN ; var = NaN (parameters.5.casl)*
In principle it is not a big issue in my case, since I am pretty sure that I can get away with a non-spin-polarized e-e-n term, but the fact that the energy changes even if the parameters.casl file does not change got me kind of worried.