nactive check FAILED
I am using the latest develoopment version. I had similar problems with different diagonalizers before. This only happens in large systems. After hundreds of good time steps it fails with this error. Here is what it looks like:
iteration # 20 ecut= 40.00 Ry beta= 0.10
RMM-DIIS diagonalization
ethr = 1.51E-09, avg # of iterations = 2.7
total cpu time spent up to now is 19471.2 secs
total energy = -4938.87800404 Ry
estimated scf accuracy < 0.00002023 Ry
total magnetization = 1.54 Bohr mag/cell
absolute magnetization = 31.61 Bohr mag/cell
iteration # 21 ecut= 40.00 Ry beta= 0.10
ParO style diagonalization
nactive check FAILED nactive check FAILED nactive check FAILED nactive check FAILED nactive check FAILED nactive check FAILED nactive check FAILED
Input and output are attached.
Thanks for any ideas of help!
Sincerely,
Ron pbs.sh