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Hi All,
I am using Vasp 5.4.1 to run DFT calculations for Iron. I have calculated the lattice parameter using vasp5.4.1 but I get the following error when I run a bigger structure for Fe with 135 atoms containing screw dislocation core structure which changes the atomic binding around the core structure: "BRMIX: very serious problems the old and the new charge density differ".
I am using the following INCAR file for Fe:
SYSTEM = Fe
ISTART = 0
ICHARG = 2
NELM = 150
IALGO =38
LDIAG = .TRUE.
LWAVE = .FALSE.
LCHARG = .FALSE.
LREAL = Auto
ENCUT = 450 eV
ISYM = 0
NSW = 1000
ISIF = 2
IBRION = 2
EDIFF = 1.0E-5
EDIFFG = -0.01
ISPIN = 2
ISPIND = 2
MAGMOM=135*1
SYMPREC = 1.0E-6
KPAR = 16
NPAR = 10
ADDGRID = .TRUE.

I was able to run the same calculation for the big structure with 135 atoms successfully using vasp4.6. The only thing I changed is the new vasp executable that I compiled for vasp5.4.1.
Has anyone faced similar challenges with vasp5.4.1? And could anyone please help me in understanding if I have set any incorrect parameters in the INCAR file or it could be something to do with the compilation part?

Pulkit Garg
Graduate Student
Materials Science and Engineering
Arizona State University

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