in the optimization of the first density for the H1 operatorWrong number of electrons in XC. Calculation aborted.
It does not occur with VDZ basis or with the PBE functional for the systems I tested (NH3, C2H2, H2O)Number of electrons from numerical integration: 4825.688233
Number of electrons from orbital occupations: 14.000000
I tried different builds with/without mpi with 32/64 bit integers and with gnu/intel compiler.
I also tried .PSFUN and .XCFUN options but the problem remains whatever the options...
I join my input and output files