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?
|