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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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