ERROR FEXCP: supplied Exchange-correletion table
Posted: Mon Feb 08, 2021 1:23 pm
The error has occurred with a handful of binary/ternary structures, ideal fcc supercells, with atoms on ideal lattice sites (Ni, Ti, and Hf). The volumes are slightly larger than the fully relaxed case (slightly negative pressures). The first ionic step runs fine, but at the beginning of the second, the error is triggered.
It must be related to symmetry because if I distort the unit cell slightly, the error goes away (but this is an inefficient solution as many more kpoints are then needed...).
And my INCAR:
And this is the output:
It must be related to symmetry because if I distort the unit cell slightly, the error goes away (but this is an inefficient solution as many more kpoints are then needed...).
Code: Select all
MLIP output to VASP
1.00000000000000
1.6569974008899999 1.6569974008899999 -1.6569974008899999
-1.6569974008899999 4.9709922026699997 1.6569974008899999
1.6569974008899999 1.6569974008899999 4.9709922026699997
Hf Ni
1 3
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000Code: Select all
EDIFFG=1e-6
NSW=30
PREC=Accurate
ENCUT=368
ISMEAR=2
SIGMA=.01
NCORE=2
IBRION=1
POTIM=1
ISIF=3 Code: Select all
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 2 cores, 1 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Nov 06 2019 09:29:44) complex
POSCAR found type information on POSCAR Hf Ni
POSCAR found : 2 types and 4 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.513267535195E+03 0.51327E+03 -0.33640E+04 53504 0.162E+03
DAV: 2 0.383616667962E+01 -0.50943E+03 -0.50070E+03 41624 0.541E+02
DAV: 3 -0.260244998308E+02 -0.29861E+02 -0.28259E+02 52710 0.123E+02
DAV: 4 -0.277637185265E+02 -0.17392E+01 -0.16493E+01 49250 0.237E+01
DAV: 5 -0.278418422729E+02 -0.78124E-01 -0.71411E-01 50104 0.440E+00 0.529E+01
DAV: 6 -0.397461630533E+02 -0.11904E+02 -0.10367E+02 50790 0.100E+02 0.421E+01
DAV: 7 -0.250291518641E+02 0.14717E+02 -0.76993E+01 50870 0.732E+01 0.212E+01
DAV: 8 -0.246432029168E+02 0.38595E+00 -0.33468E+00 47366 0.122E+01 0.870E+00
DAV: 9 -0.246574552460E+02 -0.14252E-01 -0.18537E-01 55642 0.241E+00 0.865E+00
DAV: 10 -0.246606150554E+02 -0.31598E-02 -0.24144E-01 56844 0.378E+00 0.285E+00
DAV: 11 -0.246514367564E+02 0.91783E-02 -0.11175E-02 43710 0.687E-01 0.215E+00
DAV: 12 -0.246310467136E+02 0.20390E-01 -0.59750E-02 58002 0.111E+00 0.579E-01
DAV: 13 -0.246320279035E+02 -0.98119E-03 -0.46513E-03 53366 0.372E-01 0.490E-01
DAV: 14 -0.246314370311E+02 0.59087E-03 -0.77332E-04 53298 0.191E-01 0.411E-01
DAV: 15 -0.246313580610E+02 0.78970E-04 -0.90609E-05 54460 0.480E-02
1 F= -.24631358E+02 E0= -.24631360E+02 d E =-.246314E+02
BRION: g(F)= 0.756E-57 g(S)= 0.115E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 3866