starting and expected charges differ
After completing a SCF calculation, an NSCF (or bands) calculation fails with the message "starting and expected charges differ"
Coming from:
at /home/paulatto/espresso/UtilXlib/error_handler.f90:77
#2 0x4ef6f2 in potinit_
at /home/paulatto/espresso/PW/src/potinit.f90:177
#3 0x4a4fb2 in init_run_
at /home/paulatto/espresso/PW/src/init_run.f90:115
#4 0x511f67 in run_pwscf_
at /home/paulatto/espresso/PW/src/run_pwscf.f90:124
#5 0x4062e5 in pwscf
at /home/paulatto/espresso/PW/src/pwscf.f90:105
#6 0x40601c in main
at /home/paulatto/espresso/PW/src/pwscf.f90:40
#0 0x7f979f259b90 in ???
Starting charge is indeed 17.836... vs 17 electrons.
Edited by Lorenzo Paulatto