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Convergence Problem, HSE energy is increasing.

Posted: Sat Dec 31, 2011 5:36 am
by 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

Re: Convergence Problem, HSE energy is increasing.

Posted: Wed Sep 04, 2024 12:34 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP