OpenMX crashes with Orbital Optimization|
- Date: 2005/05/20 19:31
- Name: Michele Gusso
- Dear all,
I have tried to run Openmx2.3 on Cadmium dimer using only 5s2 and 4d10 valence
electrons (so no p electrons) but the program crashes when using the option
Orbital Optimization Restricted(Error segmantation fault). Unfortunatly the debugger
is not able to give the place of the error probably because I receive the following
warning from GDB: shared library handler failed to enable breakpoint.
Anyway, after some cheks I realized that the problem is in the routine Initial_CntCoes.c.
In the lines 833-840 the array tmp_index2[L0][Mul0][M0] is initialized. But in this
case, since there are not p electrons the array is not filled for L0=1 (in fact Mul0=0;
Mul0<Spe_Num_Basis[wan][L0]). On the other hand in the successive loop on L0 which start at
line 844 we have the instruction p=tmp_index2[L0][M0] (line 848) which for L0=1 assigns
a value to p which is indefined.
Since I don't know the way this code works, I haven't tried to solve this problem.
By the way, there is a way to generate with ADAPAK pseudopotential components l for
electrons having occupancy=0 (so that to include pseudopotentials for states that
are nominally empty in the ground state)?