[Pw_forum] PAW orthonormality and obtaining S|psi>

[Henry J Seeley]

Hello all,

I'm currently trying to use Quantum Espresso to generate the 
eigenfunctions for bulk and slab systems of PbS, which I then plan on 
projecting onto one another to determine the relative surface or bulk 
character of specific slab states. I've generated my sample systems and 
have run the scf/nscf calculations, but I've hit some trouble with the 
eigenvectors obtained from 'pw_export.x'. I have a couple questions that 
I hope some of you may be able to answer. Of course all my input files 
will be attached.

To my surprise I found that different eigenstates of the same system are 
NOT orthonormal (<psi_i|psi_i> ~= 0.75, abs(<psi_i|psi_j>) ~= 0.15). 
I've done some searching and determined this may have to do with the PAW 
psuedo-potentials I am using. Is the PAW method the problem here?

In trying to troubleshoot this, I found that eigenstate orthonormality 
may be obtained by including the 'uspp_spsi = .TRUE.' option in the 
'pw_export.x' input file, which produces S|psi>, which is orthonormal by 
<psi_i|S|psi_j>. Is this correct? If so, how can I project the two 
different systems on one another (bulk/slab), i.e. which system's 
eigenvector gets the 'S'?

Finally (and sorry for all the questions at once), I've tried using the 
'uspp_spsi = .TRUE.' option for both the bulk and slab systems, but I 
receive an error message for the bulk (but not the slab!):

*** glibc detected *** pw_export.x: malloc(): memory corruption: 
0x0000000002b3a650 ***

This occurs right as pw_export.x tries to produce the S|psi> files.
I'm at a loss, and cannot proceed to troubleshoot this by myself any 
further. Does anyone have any insight into:
(A) Whether I'm even taking the right approach, or (B) Why I could be 
getting this error for the bulk system but not the slab?


Thank you all for your time,
Hank Seeley
University of Oregon, Chemistry Dept.
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