[Pw_forum] pseudopotential

[Stefano Baroni]

The header section of the PP file reads:

<PP_HEADER>
    0                   Version Number
   Mg                   Element
    NC                  Norm - Conserving pseudopotential
     T                  Nonlinear Core Correction
  SLA  PZ   NOGX NOGC   PZ   Exchange-Correlation functional
     2.00000000000      Z valence
     0.00000000000      Total energy
   0.0000000  0.0000000 Suggested cutoff for wfc and rho
     1                  Max angular momentum component
   171                  Number of points in mesh
     2    2             Number of Wavefunctions, Number of Projectors
  Wavefunctions         nl  l   occ
                        3S  0  2.00
                        3P  1  0.00
</PP_HEADER>

the third line of the header states that it is "norm conserving" (i.e. 
NOT ultrasoft)

the "details" section of the web page of the PP reads:

Used in the following papers:

Surface oscillatory thermal expansion: Mg (10-10),
Ismail, E.W. Plummer, M. Lazzeri, and S. de Gironcoli,
Phys. Rev. B 63}, 233401 (2001)

First principles thermoelasticity of MgSiO$_3$-perovskite:
consequences for the inferred properties of the lower mantle,
B.B. Karki, R.M. Wentzcovitch, S. de Gironcoli, and S. Baroni,
Geophys. Res. Lett. 28, 2699 (2001).

High pressure lattice dynamics and thermoelasticity of MgO,
B.B. Karki, R.M. Wentzcovitch, S. de Gironcoli, and S. Baroni,
Phys. Rev. B 61, 8793 (2000).

Ab initio lattice dynamics of MgSiO_3 perovskite at high pressure,
B.B. Karki, R.M. Wentzcovitch, S. de Gironcoli, and S. Baroni,
Phys. Rev. B 62, 14750 (2000).

Effects of short-range-order on the optical properties of the
Zn_xMg_(1-x)S_ySe_(1-y) quaternary alloy, A.M. Saitta, S. de Gironcoli,
and S. Baroni, Appl. Phys. Lett. 75, 2746 (1999).

First-Principles Determination of Elastic Anisotropy and Wave Velocities
of MgO at Lower Mantle Conditions, B.B. Karki, R.M. Wentzcovitch,
S. de Gironcoli, and S. Baroni, Science 286, 1705 (1999).

Structural and Electronic Properties of a Wide-Gap Quaternary Solid
Solution: (Zn,Mg)(S,Se), A.M. Saitta, S. de Gironcoli, and S. Baroni,
Phys. Rev. Lett. 80, 4939 (1998).

If the PP header is not enough, just take a look at one of the above 
papers. It should not be difficult to find out that the PP is indeed 
meant to be norm-conserving

Hope this helps

Stefano B.

On Mar 2, 2005, at 3:06 PM, Aritz Leonardo wrote:

> Hello:
>
> Does anybody know if the pseudopotential (Mg.pz-n-vbc.UPF) is 
> Ultrasoft?
>
> thanks
> _______________________________________________
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>
---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 
(fax)

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