Convergence Problem, HSE energy is increasing.

[magnon963]

Dear VASP admin and users,

I'm facing a strange problem. I am doing HSE+SOC for a system. INCAR file for HSE step is

ISTART = 1
ICHARG = 2
ISYM = -1
ISMEAR = 2
SIGMA = 0.1
LSORBIT= .TRUE.
SAXIS = 0 1 0
ISPIN = 2
MAGMOM = 4*0 4*0.1 4*0 0 3.1 0 11*0 11*0.1 11*0
NELM = 80
NELMDL = 3
NELMIN = 0
NSW = 0
IBRION = -1
ISIF = 2
EDIFF = 0.0005
ENCUT = 500
NBANDS = 192
IALGO = 38
LHFCALC= .TRUE.
HFSCREEN= 0.2
TIME = 0.5
PRECFOCK= N
ALGO = N
INIMIX = 0
AMIX = 0.1
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
MAXMIX = -12
LMAXMIX= 6
=====================================================================

but in the output energy is continously increasing...

found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
the WAVECAR file was read sucessfully
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.297489152732E+03 0.29749E+03 -0.97550E+01 21792 0.802E+01
DAV: 2 0.296610037428E+03 -0.87912E+00 -0.87900E+00 18048 0.110E+01
DAV: 3 -0.147666441646E+03 -0.44428E+03 -0.79300E+01 20448 0.383E+01 0.357E+01
DAV: 4 -0.130909778771E+03 0.16757E+02 -0.80640E+01 26352 0.414E+01 0.204E+01
DAV: 5 -0.131023169244E+03 -0.11339E+00 -0.14888E+01 23760 0.229E+01 0.153E+01
DAV: 6 -0.129102303204E+03 0.19209E+01 -0.86927E+00 27168 0.188E+01 0.104E+01
DAV: 7 -0.128762021953E+03 0.34028E+00 -0.30672E+00 25920 0.104E+01 0.810E+00
DAV: 8 -0.128515275060E+03 0.24675E+00 -0.80986E-01 28080 0.493E+00 0.697E+00
DAV: 9 -0.128312666395E+03 0.20261E+00 -0.20330E-01 25968 0.238E+00 0.619E+00
DAV: 10 -0.128150893861E+03 0.16177E+00 -0.85558E-02 26592 0.156E+00 0.550E+00
DAV: 11 -0.128032061062E+03 0.11883E+00 -0.47880E-02 27168 0.120E+00 0.489E+00
DAV: 12 -0.127945965493E+03 0.86096E-01 -0.31098E-02 27984 0.942E-01 0.434E+00
DAV: 13 -0.127882684326E+03 0.63281E-01 -0.23626E-02 27744 0.775E-01 0.386E+00
DAV: 14 -0.127835839921E+03 0.46844E-01 -0.20976E-02 27744 0.673E-01 0.343E+00
DAV: 15 -0.127801485084E+03 0.34355E-01 -0.20450E-02 27696 0.612E-01 0.304E+00
DAV: 16 -0.127776715956E+03 0.24769E-01 -0.21025E-02 27840 0.573E-01
....

it keeps on increasing. Why is this happening?

It would be great help for me if anybody can suggest something.

regards,
PS

[support_vasp]

Hi,

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