[Pw_forum] Existing USPPs for Potassium

[Eric Glen Suter]

Hello All,


My research is focusing on potassium niobate (KNbO3) and I've been using ultrasoft pseudo potentials to run GGA calculations of the system. I inherited this project from a predecessor and as such I've been using the pseudo potentials from her library to do calculations. The header information from the pseudo potential is below. I suppose my question is two-fold:


1) Is there any way I can find specifics on the environment that this pseudo potential was generated for? It came from my predecessor's library and I don't find it on the quantum espresso website. I just want to confirm if this particular pseudo potential is appropriate for my study of KNbO3.


2) Does anyone happen to know of some other ultrasoft, GGA potassium pseudo potentials that might be appropriate for KNbO3? I'd like to run some calculations for comparison.


K.pbe-spn-rrkjus.UPF:


<UPF version="2.0.1">

  <PP_INFO>

    Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)

    Author: ADC

    Generation date: 15Jun2012

    Pseudopotential type: USPP

    Element:  K

    Functional: PBE


    Suggested minimum cutoff for wavefunctions:  34. Ry

    Suggested minimum cutoff for charge density: 366. Ry

    The Pseudo was generated with a Scalar-Relativistic Calculation

    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   2.2000


    Valence configuration:

    nl pn  l   occ       Rcut    Rcut US       E pseu

    3S  1  0  2.00      1.500      2.100    -2.597639

    4S  2  0  1.00      1.000      1.700    -0.170438

    3P  2  1  6.00      1.500      1.800    -1.382747

    Generation configuration:

    3S  1  0  2.00      1.500      2.100    -2.597648

    4S  2  0  1.00      1.000      1.700    -0.170440

    3P  2  1  6.00      1.500      1.800    -1.382755

    4P  3  1  0.00      1.500      1.800     6.000000

    3D  3  2 -2.00      1.700      2.100     0.100000

    3D  3  2 -2.00      1.700      2.100     1.300000


    Pseudization used: troullier-martins


Thank you in advance for any advice you may have.


Best regards,

Eric Suter

University of Georgia

Physics department
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