I have some pspw calculations that produce NaN values immediately in the first step of scf. This doesn't happen for most geometries, but for some, it happens reproducibly.
== Energy Calculation ==
====== Grassmann conjugate gradient iteration ======
>>> ITERATION STARTED AT Mon Mar 27 19:52:08 2017 <<<
iter. Energy DeltaE DeltaRho

 15 steepest descent iterations performed
10 NaN NaN NaN
It doens't look like my unit cell is strange:
supercell:
cell_name: cell_default
lattice: a1=< 28.346 0.000 0.000 >
a2=< 0.000 28.535 0.000 >
a3=< 0.000 0.000 28.724 >
reciprocal: b1=< 0.222 0.000 0.000 >
b2=< 0.000 0.220 0.000 >
b3=< 0.000 0.000 0.219 >
lattice: a= 28.346 b= 28.535 c= 28.724
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 23233.2
And it doesn't look like my geometry is messed up:
==============================================================================
internuclear distances

center one  center two  atomic units  angstroms

2 C  1 O  2.35387  1.24561
3 O  2 C  2.45155  1.29730
4 C  3 O  2.68045  1.41843
5 C  4 C  2.69524  1.42626
6 O  2 C  2.68121  1.41883
6 O  5 C  2.45521  1.29924
7 H  4 C  2.21754  1.17347
8 H  4 C  2.21892  1.17420
11 Ni  1 O  3.24492  1.71714

number of included internuclear distances: 9
==============================================================================
I haven't changed any other settings from a simulation that does run without problems. Any pointers?
