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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

Hi,

Thank you for notifying the bug.
I have fixed the bug, and posted the patch at
http://www.openmx-square.org/bugfixed/07Sep25/patch3.3.1.tar.gz

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,

TO
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