UT theoretical chemistry code forum

Hi, everybody.

When I run a SS-NEB calculation, the following information is reported.

CPUs are still running but no further new results are exported.

N E dE d eps ncg rms rms(c)
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 4344
DAV: 1 0.351912153098E+04 0.35191E+04 -0.87429E+04 920 0.195E+03
DAV: 2 0.107064111135E+04 -0.24485E+04 -0.23209E+04 920 0.540E+02
DAV: 3 0.189758329057E+03 -0.88088E+03 -0.84499E+03 1210 0.318E+02
DAV: 4 0.820354352032E+02 -0.10772E+03 -0.10694E+03 1150 0.123E+02
DAV: 5 0.790840013411E+02 -0.29514E+01 -0.29454E+01 1190 0.226E+01 0.641E+01
DAV: 6 0.167228046506E+03 0.88144E+02 -0.65917E+02 1540 0.999E+01 0.567E+01
DAV: 7 0.203163998358E+03 0.35936E+02 -0.49952E+02 1305 0.170E+02 0.228E+01
DAV: 8 0.211372901466E+03 0.82089E+01 -0.15056E+02 1180 0.494E+01 0.208E+01
DAV: 9 0.218758381094E+03 0.73855E+01 -0.25353E+01 1330 0.200E+01 0.129E+01
DAV: 10 0.218869084751E+03 0.11070E+00 -0.20556E+01 1430 0.113E+01 0.122E+01
DAV: 11 0.220931721286E+03 0.20626E+01 -0.12334E+01 1470 0.134E+01 0.888E+00
DAV: 12 0.221275312969E+03 0.34359E+00 -0.17371E+01 1400 0.120E+01 0.803E+00
DAV: 13 0.221639174433E+03 0.36386E+00 -0.43196E+00 1370 0.759E+00 0.927E+00
DAV: 14 0.221926966843E+03 0.28779E+00 -0.83876E+00 1400 0.491E+00 0.475E+00
DAV: 15 0.222054651120E+03 0.12768E+00 -0.20458E+00 1460 0.445E+00 0.270E+00
DAV: 16 0.222105296993E+03 0.50646E-01 -0.72637E-01 1430 0.339E+00 0.155E+00
DAV: 17 0.222114734697E+03 0.94377E-02 -0.22949E-01 1410 0.160E+00 0.104E+00
DAV: 18 0.222120111078E+03 0.53764E-02 -0.67255E-02 1370 0.889E-01 0.574E-01
DAV: 19 0.222123331522E+03 0.32204E-02 -0.30499E-02 1480 0.695E-01 0.262E-01
DAV: 20 0.222122607441E+03 -0.72408E-03 -0.16221E-02 1390 0.363E-01 0.644E-01
DAV: 21 0.222123784974E+03 0.11775E-02 -0.12060E-02 1390 0.247E-01 0.123E-01
DAV: 22 0.222123932324E+03 0.14735E-03 -0.17223E-03 1410 0.144E-01 0.138E-01
DAV: 23 0.222124031583E+03 0.99258E-04 -0.14935E-03 1380 0.931E-02 0.108E-01
DAV: 24 0.222124079967E+03 0.48384E-04 -0.63118E-04 1540 0.651E-02 0.397E-02
DAV: 25 0.222124087013E+03 0.70463E-05 -0.29233E-04 1400 0.428E-02 0.561E-02
DAV: 26 0.222124093894E+03 0.68815E-05 -0.20494E-04 1140 0.250E-02 0.310E-02
DAV: 27 0.222124098617E+03 0.47223E-05 -0.55505E-05 920 0.151E-02 0.139E-02
DAV: 28 0.222124100130E+03 0.15136E-05 -0.13979E-05 870 0.110E-02 0.748E-03
DAV: 29 0.222124100606E+03 0.47559E-06 -0.27142E-06 520 0.661E-03

Could anybody help me to fix the problem?

Are you sure this is related to the SS-NEB? It doesn't look like the program has reached the NEB code yet.

If you are pretty sure this is related to our code, and you post a .tar.gz file of the output files (without CHG* WAV* files) we can look at it.