[Pw_forum] elf+US not fully implemented?

[Stefano Baroni]

Dear Peter: I think, but I not sure and others may want to correct me,  
that "not fully implemented" means in this case "implemented as though  
molecular orbitals were orthonormal" (which of course they are not,  
for USPP, due to the charge deficit tehnically known as "augmentation  
charge"). as the augmentationn charge is localized in the atomic  
cores, that is whre ELF analysis is less useful, no suprise that you  
get quite "reasonable" plots. I would not dare to use them for  
quantititave analysis or for publication, though. This being said, and  
if the above is not too wrong, I would say that extending the elf  
analysis to uspp should be rather straightforward. Hope this helphs -  
Stefano Baroni

On Jul 20, 2008, at 10:24 PM, Peter Winey wrote:

> Dear all,
>
> I tried to generated a ELF plot using pp.x and have got the ELF plot.
> However, I noticed that the output of the pp.x run contains the  
> following information:
> -----------------------------------
> Message from routine do_elf:
> elf + US not fully implemented
> -----------------------------------
>
> The message itself is pretty obvious. What confused me is that a  
> *.elf file and a Gaussian
> cube file were generated anyway. And when I checked the ELF plot, it  
> seems to be
> reasonable in terms of the physics of system.
>
> So, my question is which part of the "elf+US" is not fully  
> implemented. Also, is the ELF
> result not "usable" at all since I did use US pseudo potentials in  
> my calculation.
> BTW, I tried pwscf v3.0 and v4.0 -- both gave the above message in  
> the pp.x output.
>
> Thanks in advance for your help!
>
> -- 
>
> -Peter
>
> ********************************************
> Peter Winey, Ph.D., DuPont
> peterwiney at gmail.com
> ********************************************
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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