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How to unify optimized PAO files?
Date: 2016/03/14 14:36
Name: Yi Wang   <>

Dear everyone,

In the manual I read that "those optimized ones are unified to form a single PAO file through a combination scheme of a subspace rotation method and Gram-Schmidt orthogonalization" in chapter 9.3. I wonder how can we perform this within openmx?(or adpack?)

I have this question because I found I might have to generate a PAO myself for the element W. I have done various test and confirm it that the W 7.0 PAO in the 2013 version database cannot fully reproduce the trigonal deformation path concerning BCC-SC-FCC transition(see PRB, 75, 104119 2007, fig. 6). This PAO can reproduce the local minimum located at P=3.5, while at P=2, it wrongly predicted a metastable SC structure, where the SC should be unstable(The deviation is not large though, the ghost valley appears between P=1.8 and P=2.2). The W 9.0 PAO can reproduce the full deformation path nicely, but the computational cost increases a lot, so I want to generate a PAO with cutoff radius=8.0, it might be possible to be enough in bulk materials while able to correct the ghost valley predicted by 7.0 PAO.
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Re: How to unify optimized PAO files? ( No.1 )
Date: 2016/03/15 16:30
Name: T.Ozaki


Did you check the dependency on the number of basis functions within W7.0.pao?
Unfortunately, the functionality is not released to users.
Thank you for your understanding.


Re: How to unify optimized PAO files? ( No.2 )
Date: 2016/03/15 16:16
Name: Yi Wang  <>

Dear Ozaki,

Many thanks for the reply.
I firstly tested the k-point convergence with several dense k-point grid. The basis test is done later. Till now, I have the basis sets up to W7.0-S3p2d2f1 and W7.0-S3p3d3f2, W7.0-S3p3d3f2 was run with a lowered k point set, but I guess it should not have a notable side effect. Larger basis will cost too much memory, more than 32 GB for 12 atoms, so I guess that would be too expensive in another way.

I think I will be fine with 9.0 PAO. Thanks! ;)

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