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Sum_PDOS Date: 2022/12/22 20:36 Name: Lina Dear all, I calculated the total DOS of my structure, containing 100 atoms of carbon and 10 atoms of oxygen. Now I want to obtain the PDOS, but I obtained those generated files when choosing a number for the carbon atom from 100 atoms Structure.PDOS.Tetrahedron.atom1 Structure.PDOS.Tetrahedron.atom1.s1 Structure.PDOS.Tetrahedron.atom1.p1 Structure.PDOS.Tetrahedron.atom1.p2 Structure.PDOS.Tetrahedron.atom1.p3 Structure.PDOS.Tetrahedron.atom1.d1 Structure.PDOS.Tetrahedron.atom1.d2 Structure.PDOS.Tetrahedron.atom1.d3 Structure.PDOS.Tetrahedron.atom1.d4 Structure.PDOS.Tetrahedron.atom1.d5 My questions:  Is there a way to sum those files: Structure.PDOS.Tetrahedron.atom1.p1, Structure.PDOS.Tetrahedron.atom1.p2, Structure.PDOS.Tetrahedron.atom1.p3, into one p file for atom1 ? Is there a way to sum all p files of all the carbon atoms in one file? I would like to ask please if we sum those files:  Structure.PDOS.Tetrahedron.atom1, Structure.PDOS.Tetrahedron.atom2, etc…. Are we obtaining the same TOTAL DOS? Thank you so much. Best regards. Lina.

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Re: Sum_PDOS ( No.1 ) Date: 2022/12/23 16:47 Name: T. Ozaki Hi, It's an easy task with linux commands, such as paste Structure.PDOS.Tetrahedron.atom1.p1 Structure.PDOS.Tetrahedron.atom1.p2 Structure.PDOS.Tetrahedron.atom1.p3 | awk '{print $1"  "$2+$5+$8"  "$3+$6+$9}' > sum.txt Regards, TO Re: Sum_PDOS ( No.2 ) Date: 2022/12/23 22:26 Name: Lina Hi Professor, Okay, I got it. Thank you so much for your reply. Best regards. Lina.

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