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ERROR FEXCP: supplied Exchange-correletion table is too small

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ERROR FEXCP: supplied Exchange-correletion table is too small

Posted: Mon Nov 06, 2006 3:38 pm
by borchert
On an SGI Origin 3000 IRIX, we have a user with an issue running VASP 4.6.28 on a very small input. His output is below, but the error is “ERROR FEXCP: supplied Exchange-correletion table is too small, maximal index : 2147483647�. The user tells me that the code crashes when IWAVPR = 2 is used. Would it help if I supplied the user's input files?

Thank you,
Chris

Code: Select all

> mpirun -np 8 $WORKDIR/vasp.4.6-mpi/vasp
MPI:cpuset name = 5063-0
 running on    8 nodes
 distr:  one band on    1 nodes,    8 groups
 vasp.4.6.28 25Jul05 complex
 POSCAR found :  2 types and   14 ions
 LDA part: xc-table for Ceperly-Alder, standard interpolation
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ... 1
 reading WAVECAR
 prediction of wavefunctions initialized - no I/O
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
RMM:   1     0.257110684240E+03    0.25711E+03   -0.66168E+03   512   0.416E+02
RMM:   2     0.542260330471E+02   -0.20288E+03   -0.22272E+03   512   0.117E+02
RMM:   3    -0.209237073829E+02   -0.75150E+02   -0.78091E+02   512   0.802E+01
RMM:   4    -0.512862710105E+02   -0.30363E+02   -0.24864E+02   512   0.534E+01
RMM:   5    -0.604342554867E+02   -0.91480E+01   -0.81863E+01   512   0.305E+01
RMM:   6    -0.639606371480E+02   -0.35264E+01   -0.30751E+01   512   0.191E+01
RMM:   7    -0.653312726206E+02   -0.13706E+01   -0.12794E+01   512   0.118E+01
RMM:   8    -0.659387291604E+02   -0.60746E+00   -0.56097E+00   512   0.784E+00
RMM:   9    -0.664261562862E+02   -0.48743E+00   -0.47733E+00  1194   0.503E+00
RMM:  10    -0.664457885097E+02   -0.19632E-01   -0.21726E-01  1302   0.127E+00
RMM:  11    -0.664470230231E+02   -0.12345E-02   -0.12460E-02  1195   0.231E-01
RMM:  12    -0.664470249490E+02   -0.19260E-05   -0.12383E-04  1208   0.553E-02    0.102E+01
RMM:  13    -0.635837645668E+02    0.28633E+01   -0.70831E+00  1026   0.764E+00    0.170E+00
RMM:  14    -0.634626945503E+02    0.12107E+00   -0.53221E-01  1053   0.227E+00    0.470E-01
RMM:  15    -0.634338682456E+02    0.28826E-01   -0.83545E-02  1067   0.817E-01    0.242E-01
RMM:  16    -0.634205023438E+02    0.13366E-01   -0.25201E-02  1058   0.422E-01    0.200E-01
RMM:  17    -0.634083709340E+02    0.12131E-01   -0.14890E-02  1033   0.311E-01    0.125E-01
RMM:  18    -0.634005700848E+02    0.78008E-02   -0.17008E-02  1035   0.352E-01    0.613E-02
RMM:  19    -0.634008881412E+02   -0.31806E-03   -0.49093E-03  1027   0.202E-01    0.313E-02
RMM:  20    -0.634032494445E+02   -0.23613E-02   -0.20939E-03  1024   0.187E-01
   1 F= -.63403249E+02 E0= -.63432026E+02  d E =-.634032E+02
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.271E+01 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.271E+01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
RMM:   1    -0.622380488974E+02   -0.62238E+02   -0.80856E+01  1034   0.250E+01    0.257E+00
RMM:   2    -0.623627374801E+02   -0.12469E+00   -0.37779E+00  1092   0.575E+00    0.182E+00
RMM:   3    -0.620302994364E+02    0.33244E+00   -0.62853E-01  1090   0.197E+00    0.544E-01
RMM:   4    -0.620175914925E+02    0.12708E-01   -0.91897E-02  1109   0.776E-01    0.183E-01
RMM:   5    -0.620171460094E+02    0.44548E-03   -0.11059E-02  1156   0.288E-01    0.566E-02
RMM:   6    -0.620170080844E+02    0.13792E-03   -0.10960E-03  1121   0.987E-02    0.194E-02
RMM:   7    -0.620170386641E+02   -0.30580E-04   -0.20009E-04  1090   0.475E-02    0.106E-02
RMM:   8    -0.620171699581E+02   -0.13129E-03   -0.11087E-04  1043   0.360E-02    0.547E-03
RMM:   9    -0.620173525227E+02   -0.18256E-03   -0.10615E-04  1017   0.333E-02    0.302E-03
RMM:  10    -0.620175143216E+02   -0.16180E-03   -0.13935E-04   997   0.327E-02    0.126E-03
RMM:  11    -0.620175602815E+02   -0.45960E-04   -0.61231E-05   962   0.176E-02    0.775E-04
RMM:  12    -0.620175725727E+02   -0.12291E-04   -0.29721E-05   871   0.100E-02    0.408E-04
RMM:  13    -0.620175758385E+02   -0.32658E-05   -0.69854E-06   773   0.448E-03    0.284E-04
RMM:  14    -0.620175801449E+02   -0.43064E-05   -0.57089E-07   748   0.415E-03    0.136E-04
RMM:  15    -0.620175808736E+02   -0.72864E-06    0.12261E-06   654   0.218E-03
   2 F= -.62017581E+02 E0= -.62066802E+02  d E =0.138567E+01
 trial-energy change:    1.385669  1 .order    0.301372   -2.714160    3.316904
 step:   0.2486(harm=  0.4500)  dis= 0.08163  next Energy=   -63.723907 (dE=-0.321E+00)
Information: wavefunction orthogonal band   28  0.8265
Information: wavefunction orthogonal band   31  0.8884
Information: wavefunction orthogonal band   32  0.7410
Information: wavefunction orthogonal band   32  0.8199
Information: wavefunction orthogonal band   32  0.8947
Information: wavefunction orthogonal band   32  0.8917
Information: wavefunction orthogonal band   31  0.8413
Information: wavefunction orthogonal band   32  0.8751
Information: wavefunction orthogonal band   32  0.7849
Information: wavefunction orthogonal band   28  0.8995
Information: wavefunction orthogonal band   31  0.8844
Information: wavefunction orthogonal band   32  0.8960
Information: wavefunction orthogonal band   29  0.7967
Information: wavefunction orthogonal band   32  0.8830
Information: wavefunction orthogonal band   32  0.7903
Information: wavefunction orthogonal band   28  0.8881
Information: wavefunction orthogonal band   32  0.8822
Information: wavefunction orthogonal band   31  0.8943
Information: wavefunction orthogonal band   27  0.8857
Information: wavefunction orthogonal band   30  0.8459
Information: wavefunction orthogonal band   31  0.8960
Information: wavefunction orthogonal band   32  0.8219
Information: wavefunction orthogonal band   30  0.8979
Information: wavefunction orthogonal band   31  0.8921
Information: wavefunction orthogonal band   32  0.8013
 bond charge predicted
 prediction of wavefunctions
       N       E                     dE             d eps       ncg     rms          rms(c)
 ERROR FEXCP: supplied Exchange-correletion table
    is too small, maximal index : 2147483647

ERROR FEXCP: supplied Exchange-correletion table is too small

Posted: Tue Nov 14, 2006 9:48 am
by admin
irt seems that the first ionic relaxation steps lead to an unreasonable geometry and hence electron density. Please check your XDATCAR file and decrease POTIM in INCAR if this is the case. It may also help to switch to a different ionic relaxation algorithm (IBRION)
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