Hi all exciting developers
I'm trying to perform a ground state calculation for an organic case with large number of atoms (64 atoms in unit cell). After 100 cycles, scf was not converged due to the some fluctuations in 'RMS change in effective potential'. While Total energy and charge distance convergence have reach to default convergence criteria in exciting boron, up to '1*10-6' and '1*10-7', respectively, but not about RMS change in effective potential. It is grep RMS INFO.OUT:
RMS change in effective potential (target) : 53.3503 ( 0.100000E-05)
RMS change in effective potential (target) : 38.9800 ( 0.100000E-05)
RMS change in effective potential (target) : 10.0472 ( 0.100000E-05)
RMS change in effective potential (target) : 2.26238 ( 0.100000E-05)
RMS change in effective potential (target) : 2.34568 ( 0.100000E-05)
RMS change in effective potential (target) : 0.655231 ( 0.100000E-05)
RMS change in effective potential (target) : 0.285725 ( 0.100000E-05)
RMS change in effective potential (target) : 0.994009E-01 ( 0.100000E-05)
RMS change in effective potential (target) : 0.162822 ( 0.100000E-05)
RMS change in effective potential (target) : 0.424085E-01 ( 0.100000E-05)
RMS change in effective potential (target) : 0.461321E-01 ( 0.100000E-05)
RMS change in effective potential (target) : 0.365319E-01 ( 0.100000E-05)
RMS change in effective potential (target) : 0.241282E-01 ( 0.100000E-05)
RMS change in effective potential (target) : 0.433177E-01 ( 0.100000E-05)
RMS change in effective potential (target) : 0.210630E-01 ( 0.100000E-05)
RMS change in effective potential (target) : 0.771913E-02 ( 0.100000E-05)
RMS change in effective potential (target) : 0.343719E-02 ( 0.100000E-05)
RMS change in effective potential (target) : 0.335245E-02 ( 0.100000E-05)
RMS change in effective potential (target) : 0.431346E-02 ( 0.100000E-05)
RMS change in effective potential (target) : 0.212884E-02 ( 0.100000E-05)
RMS change in effective potential (target) : 0.142443E-02 ( 0.100000E-05)
RMS change in effective potential (target) : 0.108667E-02 ( 0.100000E-05)
RMS change in effective potential (target) : 0.645254E-03 ( 0.100000E-05)
RMS change in effective potential (target) : 0.144565E-03 ( 0.100000E-05)
RMS change in effective potential (target) : 0.134226E-03 ( 0.100000E-05)
RMS change in effective potential (target) : 0.300172E-03 ( 0.100000E-05)
RMS change in effective potential (target) : 0.112782E-03 ( 0.100000E-05)
RMS change in effective potential (target) : 0.765712E-04 ( 0.100000E-05)
RMS change in effective potential (target) : 0.508350E-04 ( 0.100000E-05)
RMS change in effective potential (target) : 0.220980E-04 ( 0.100000E-05)
RMS change in effective potential (target) : 0.165879E-04 ( 0.100000E-05)
RMS change in effective potential (target) : 0.747535E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.736067E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.326810E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.378468E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.417275E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.324889E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.326257E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.244015E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.279515E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.196501E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.210376E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.359888E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.284244E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.291144E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.233721E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.171588E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.262872E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.249506E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.260082E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.193379E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.196893E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.177170E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.181209E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.232062E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.163780E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.159922E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.222762E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.181833E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.213044E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.135502E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.201008E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.214921E-05 ( 0.100000E-05)
RMS change in effective potential (target) : 0.276873E-05 ( 0.100000E-05)
What is its reason? Please help me for converging this ground state calculation.
The best
Hajar