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How to unify optimized PAO files? Date: 2016/03/14 14:36 Name: Yi Wang   <308161676@njust.edu.cn> 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 Hi, 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. Regards, TO Re: How to unify optimized PAO files? ( No.2 ) Date: 2016/03/15 16:16 Name: Yi Wang  <308161676@njust.edu.cn> 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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