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PDOS for arbitrary orbital Date: 2015/03/11 00:02 Name: Seungjin We get PDOS of s, px,py,pz,dxy, .... orbitals using Dosmain program. But is it possible to get PDOS for arbitrary orbital? For example, if I want to know PDOS for two sp hybridized orbital (s + px) / √2 , (s - px) /√2 is that possible in current version?

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Re: PDOS for arbitrary orbital ( No.1 ) Date: 2015/03/11 18:45 Name: Artem Pulkin  <artem.pulkin@epfl.ch> Hi, By "PDOS for two sp hybridized orbital" you mean Lowdin/Mulliken composition of particular Bloch state ("projected band structure")? If so I can share some code which does the thing. Also, you may be looking for output of LCAO coefficients which was recently fixed in OpenMX. Artem Re: PDOS for arbitrary orbital ( No.2 ) Date: 2015/03/11 21:28 Name: T. Ozaki Hi, The PDOS of (s + px) / √2 can be easily calculated by a linear combination of PDOS of s and PDOS of px. Regards, TO Re: PDOS for arbitrary orbital ( No.3 ) Date: 2015/03/16 18:01 Name: Seungjin  <detshh@gmail.com> Hmm... Could you explain details a little bit more? I checked the LCAO coefficients in .out file, and it's something like 333 334 3.55823 3.56642 Re(U) Im(U) Re(D) Im(D) Re(U) Im(U) Re(D) Im(D) 1 O 0 s -0.07261 0.37693 -0.11091 -0.10651 -0.05606 0.18107 0.29573 0.14563 1 s 0.03789 -0.27297 0.07574 0.07221 0.03195 -0.13463 -0.21080 -0.09165 0 px 0.16867 -0.75125 0.35668 0.15599 0.11163 -0.33972 -0.71977 -0.31692 0 py -0.18591 -0.45647 0.30671 -0.00135 -0.05637 -0.25347 -0.50927 0.04755 0 pz 0.46980 0.24941 -0.15258 0.11935 0.18973 0.15543 0.31715 -0.37430 1 px -0.13203 0.91792 -0.43909 -0.15345 -0.09958 0.41994 0.89544 0.31219 and I can't figure out how to deal with it.

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