I am having horrible difficulty getting a calculation to SCF convergence. With the same POTCAR, INCAR, and KPOINTS file, I was able to reach geometric and electronic convergence. When restarting the calculation to do a single point calculation at the converged geometry, I cannot get SCF convergence with any combination of parameters in INCAR. I have changed IALGO from 8 to 38 and 48, ALGO=Fast. I have changed SIGMA from 0.2 to 0.1, ISMEAR from 1 to -5, KPOINTS to a more dense spacing, and nothing I do avoids the error message in the output:
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 440.00000 new 409.43641
0.832E+01
From the valence of the atoms in POTCAR, there should be 440 electrons. I have not set NELECT in INCAR, and OUTCAR records:
NELECT = 440.0000 total number of electrons
What can possibly be going wrong?
SCF convergence
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tholme
SCF convergence
Last edited by tholme on Wed Oct 03, 2007 5:26 pm, edited 1 time in total.
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support_vasp
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Re: SCF convergence
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