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PAO file of charged atom Date: 2006/02/05 05:36 Name: T.Ozaki Dear all, A routine 'Output.c' in ADPACK1.8 has been modified to generate a PAO file of a charged atom. Since the valence charge density in the PAO file was less or much charge density in case of the charged atom so far, the PAO file could not be used as input data to OpenMX where the charge density is used as compensation charge. Please replace a routine (Output.c) by http://staff.aist.go.jp/t-ozaki/bugfixed/06Feb05/Output.c In the modified routine, the valence charge density is normalized to that of the neutral atom. Regards, T.Ozaki

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