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The "ERROR FEXCP" happened in non-self consistent calculation

Posted: Tue Dec 24, 2013 2:42 am
by bioggg
Dear all,
I was running non-self consistent calculation in order to get the band structure. I had the self consistent process completed and then I copied the CHGCAR to the following band structure computation. However, I got the ERROR FEXCP message. I looked through the forums and people primarily encountered the problem as doing relaxation (self consistent). Would you please help me out? Thank you!

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The error message is:

entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.127718517746E+04 0.12772E+04 -0.72895E+04 19200 0.148E+03
DAV: 2 -0.433564778294E+02 -0.13205E+04 -0.12695E+04 20568 0.321E+02
DAV: 3 -0.158438748507E+03 -0.11508E+03 -0.10778E+03 24240 0.105E+02
DAV: 4 -0.162526693744E+03 -0.40879E+01 -0.40652E+01 22272 0.203E+01
DAV: 5 -0.162698452845E+03 -0.17176E+00 -0.17169E+00 28104 0.433E+00
DAV: 6 -0.162701668645E+03 -0.32158E-02 -0.32152E-02 22872 0.514E-01
DAV: 7 -0.162701784747E+03 -0.11610E-03 -0.11610E-03 28656 0.958E-02
DAV: 8 -0.162701787322E+03 -0.25747E-05 -0.25753E-05 23304 0.104E-02
DAV: 9 -0.162701787459E+03 -0.13675E-06 -0.13597E-06 25968 0.193E-03
DAV: 10 -0.162701787464E+03 -0.48203E-08 -0.43773E-08 15744 0.293E-04
1 F= -.16270179E+03 E0= -.16267209E+03 d E =-.162702E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.534E-01 g(S)= 0.429E+02 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.429E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409977686217E+03 -0.24728E+03 -0.41950E+03 21528 0.422E+02
DAV: 2 -0.451555031213E+03 -0.41577E+02 -0.39342E+02 29856 0.641E+01
DAV: 3 -0.452967219155E+03 -0.14122E+01 -0.87926E+00 30168 0.976E+00
DAV: 4 -0.452997627734E+03 -0.30409E-01 -0.30250E-01 29016 0.122E+00
DAV: 5 -0.452998912568E+03 -0.12848E-02 -0.12843E-02 29688 0.182E-01
DAV: 6 -0.452998937015E+03 -0.24447E-04 -0.24441E-04 29592 0.258E-02
DAV: 7 -0.452998938029E+03 -0.10143E-05 -0.10127E-05 29064 0.380E-03
DAV: 8 -0.452998938043E+03 -0.13159E-07 -0.13319E-07 19200 0.507E-04
DAV: 9 -0.452998938040E+03 0.22264E-08 -0.32533E-09 16584 0.142E-04
2 F= -.45299894E+03 E0= -.45284854E+03 d E =-.290297E+03
ZBRENT: can't locate minimum, use default step
trial-energy change: -290.297151 1 .order -186.681782 -42.913449 -330.450115
step: 4.0000(harm= 4.0000) dis= 0.04129 next Energy= -2634.648908 (dE=-0.247E+04)
bond charge predicted
N E dE d eps ncg rms rms(c)
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 4767

=======================================================================
INCAR:
PREC = Accurate
ISTART = 0
ICHARG = 11
IBRION = 2
NSW = 30
NELMIN = 5
ISIF = 3
ENCUT = 550
ISMEAR = 0
SIGMA = 0.2
ISPIN = 1
EDIFF = 1.0E-08
EDIFFG = -1.0e-07
IALGO = 38
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .TRUE.
LCHARG = .TRUE.
LORBIT = 11
NEDOS = 5001

Again, thanks a lot.

Re: The "ERROR FEXCP" happened in non-self consistent calculation

Posted: Tue Sep 10, 2024 2:37 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