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What should I do for ISMEAR warning

Posted: Sat Mar 08, 2025 5:27 am
by fakir_chand1

Dear experts,
Whenever I'm running the electronic band structure calculations, I get this warning written below this text. I always run calculations for semiconducting 2D MX2 monolayers, M being a transition metal and X=O,S,Se,Te. In my INCAR file I always set ISMEAR=-5 for this particular calculations.
What should I do to fix this or should I ignore it? Please help us.
Many thanks in advance
Team kurukshetra :) :)

I have attached my INCAR and KPOINTS files and the following text is the warning i get

hwloc/linux: Ignoring PCI device with non-16bit domain.
Pass --enable-32bits-pci-domain to configure to support such devices
(warning: it would break the library ABI, don't enable unless really needed).
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on 4 cores, 1 groups
vasp.6.4.3 19Mar24 (build Apr 4 2024 12:37:58) complex
POSCAR found type information on POSCAR PtPdS Se
POSCAR found : 4 types and 6 ions
scaLAPACK will be used
LDA part: xc-table for (Slater+PW92), standard interpolation
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Changing the smearing to ISMEAR=1 (the default) for those parts of |
| this job that use k-points specified in line-mode. |
| |
-----------------------------------------------------------------------------

WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
charge-density read from file: HETERO
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.314044766027E+03 0.31404E+03 -0.14712E+04 48176 0.791E+02