SCF convergence
Posted: Tue Aug 01, 2006 3:20 pm
For the DOS of a coordination complex(NELECT, ISMEAR, ISPIN, IDIPOL specified), SCF cycle shows following disruption before continuing the process;
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 1
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 0.551079708322E+04 0.55108E+04 -0.59164E+04 544 0.560E+02
.........................................
.........................................
RMM: 11 -0.438556491891E+03 -0.90660E+00 -0.46151E+00 1583 0.235E+00
RMM: 12 -0.438661380328E+03 -0.10489E+00 -0.60059E-01 1689 0.631E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 346.00000 new 327.00001
0.713E+01
RMM: 13 -0.350349984010E+03 0.88311E+02 -0.13020E+03 1650 0.515E+01 0.568E+01
........................................................................
.........................................................................
This SCF cycle does not converge even after 300 steps. Does the message above regarding BRMIX imply that some paramter needs to be altered? Any suggestions?
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 1
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 0.551079708322E+04 0.55108E+04 -0.59164E+04 544 0.560E+02
.........................................
.........................................
RMM: 11 -0.438556491891E+03 -0.90660E+00 -0.46151E+00 1583 0.235E+00
RMM: 12 -0.438661380328E+03 -0.10489E+00 -0.60059E-01 1689 0.631E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 346.00000 new 327.00001
0.713E+01
RMM: 13 -0.350349984010E+03 0.88311E+02 -0.13020E+03 1650 0.515E+01 0.568E+01
........................................................................
.........................................................................
This SCF cycle does not converge even after 300 steps. Does the message above regarding BRMIX imply that some paramter needs to be altered? Any suggestions?