[Pw_forum] ld1.x & US requires...

[Paul M. Grant]

Something bad did happen...

The post-processing dos.x tool got the d-s (or s-d) ordering correctly,
but...
The LDA+U "starting_ns_eigenvalues" coaxing input does not lead to the
"correct" spin configuration.  Have a look at the PP header change to
Fe.pz.nd.UPF below.  Try it out on Example 25 and get back to me.

Designing PPs is a black art, as many have pointed out.  It would be great
if there were a resource that contained some examples of ld1.x input one
could play around with.  There are, of course, considerable
databases...espresso, berlin, opium, Vanderbilt...whatever, but, as far as I
could find, none provided a large number of input examples one could play
around with.

Oh...very strange...the d-s ordering in all Cu PPs I've found, including
those I've "designed," is the reverse of all those other TMs in the QE
database.  I use Cu a lot, including tweaking the "sne's."  Is there an
additional issue I should I should be aware of?

<PP_INFO>
Generated using Andrea Dal Corso code (rrkj3)
Author: Andrea Dal Corso   Generation date: unknown  (reversed s & d order)
Info:   Fe LDA 3d7 4s1 RRKJ3 US
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  1.70000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
4S  1  0  1.00      2.00000000000      2.20000000000      0.00000000000
4S  1  0  0.00      2.00000000000      2.20000000000      0.00000000000
4P  2  1  0.00      2.20000000000      2.30000000000      0.00000000000
4P  2  1  0.00      2.20000000000      2.30000000000      0.00000000000
3D  3  2  7.00      1.60000000000      2.20000000000      0.00000000000
3D  3  2  0.00      1.60000000000      2.20000000000      0.00000000000
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Fe                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
 SLA  PZ   NOGX NOGC   PZ   Exchange-Correlation functional
    8.00000000000      Z valence
  -41.49093103800      Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  957                  Number of points in mesh
    2    6             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       3D  2  7.00
                       4S  0  1.00
</PP_HEADER>                             

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com
 
 


-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Monday, March 09, 2009 7:45 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] ld1.x & US requires...

On Mar 9, 2009, at 6:34 , Paul M. Grant wrote:

> Why did I bother doing this exercise?  Simply because dos.x  
> apparently arranges the notation for the projected pdos output  
> according to the sequence of states listed in the PP.  For Cu, it  
> is 3d-4s, whereas for Ni, Co, Fe, and Mn, it is the reverse.
>

if this is the problem, you can reverse the positions of 3d and 4s  
atomic states in
the pseudopotential file. Nothing bad should happen.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy


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