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Segmentation fault with scf.ProExpn.VNA=off
Date: 2007/09/11 18:49
Name: Michele Gusso

Dear Prof. Ozaki

when running openmx3.3 with scf.ProExpn.VNA=off I get the error
'Program received signal SIGSEGV, Segmentation fault.'

The debugger gives the following further information
0x080fc559 in Calc_Ena () at Total_Energy.c:242
242 for (j=0; j<Spe_Total_CNO[Hwan]; j++){

This happens even with simple structures (for example a dimer)
with very low scf.energycutoff. Note also that I did not receive this error
with version 2.3 of OpenMX.

Thank you very much for your kind help.
Best regards,
Michele Gusso.
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Re: Segmentation fault with scf.ProExpn.VNA=off ( No.1 )
Date: 2007/09/25 16:53
Name: T.Ozaki


Thank you for notifying the bug.
I have fixed the bug, and posted the patch at

Also, it is noted that in the projector expansion of the neutral
atom potential the expansion can be controlled by the following
two parameters in the input files

scf.BufferL.VNA 5 # default=5
scf.RadialF.VNA 7 # default=7

These parameters have the following relations:

Lmax = Lmax^{basis} + scf.BufferL.VNA
Nrad = scf.RadialF.VNA

for Lmax and Nrad given by Eq.(13) in the PRB 72, 045121 (2005).

Best regards,


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