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Relationship between the data in the PAO file and the orbital specified in OpenMX Date: 2022/06/12 22:59 Name: IK OpenMX specifies the orbitals as Si7.0-s2p2s1, can I assume that this corresponds to the following radial distribution functions in the Si7.0.pao file? <pseudo.atomic.orbitals.L=0, columns 3 and 4 are two s orbitals (columns 1 and 2 correspond to log(r) and radial coordinate r) <pseudo.atomic.orbitals.L=1, the third and fourth rows are two p orbitals <pseudo.atomic.orbitals.L=2 third column is one d orbitals

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Re: Relationship between the data in the PAO file and the orbital specified in OpenMX ( No.1 ) Date: 2022/06/16 09:47 Name: T. Ozaki Hi, Yes, your guess is right. You can check how they look like by plotting those data as a function of r. Regards, TO

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