Energy is NaN with CUFFT

[Ondrej Marsalek]

Hi,

I have a problem with CUFFT. All seems fine except for a "small
detail" - some energies in the output are NaN, zero, or infinity. The
strange thing is that SCF seems to converge and reports sensible
numbers in the "convergence" column. It looks like this:


  ----------------------------------- OT --------------------------------------
     1  OT DIIS        0.15E+00      9.652     0.0017576776                 NaN
     2  OT DIIS        0.15E+00     12.499     0.0007020786                 NaN
     3  OT DIIS        0.15E+00     12.474     0.0003829465                 NaN
     4  OT DIIS        0.15E+00     12.426     0.0001190093                 NaN
     5  OT DIIS        0.15E+00     12.452     0.0000853514                 NaN
     6  OT DIIS        0.15E+00     12.439     0.0000527586                 NaN
     7  OT DIIS        0.15E+00     12.459     0.0000396126                 NaN
     8  OT DIIS        0.15E+00     12.452     0.0000282061                 NaN
     9  OT DIIS        0.15E+00     12.470     0.0000229232                 NaN
    10  OT DIIS        0.15E+00     12.483     0.0000185011                 NaN
    11  OT DIIS        0.15E+00     12.494     0.0000153723                 NaN
    12  OT DIIS        0.15E+00     12.462     0.0000133772                 NaN
    13  OT DIIS        0.15E+00     12.462     0.0000115968                 NaN
    14  OT DIIS        0.15E+00     12.515     0.0000104773                 NaN
    15  OT DIIS        0.15E+00     12.479     0.0000093015                 NaN

  *** SCF run converged in    15 steps ***


  Total electronic density (r-space):          0.0000000000      256.0000000000
  Total core charge density (r-space):       255.9999999917       -0.0000000083
  Total charge density (r-space):                                255.9999999917
  Total charge density (g-space):                                      Infinity

  Overlap energy of the core charge distribution:              0.00000059138020
  Self energy of the core charge distribution:             -1419.10895989560481
  Core Hamiltonian energy:                                    84.83397930334846
  Hartree energy:                                                           NaN
  Exchange-correlation energy:                                 0.00000000000000
  Dispersion energy:                                          -0.08192283398992

  Total energy:                                                             NaN

  outer SCF iter =    1 RMS gradient =   0.93E-05 energy =                  NaN
  outer SCF loop converged in   1 iterations or   15 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):                              NaN


Is it apparent what the problem is or should I just send in a testcase?

Best,
Ondrej