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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;">Hello All,</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;">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:</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;">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.</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;">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.</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;">K.pbe-spn-rrkjus.UPF:</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"><UPF version="2.0.1"></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> <PP_INFO></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Author: ADC</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Generation date: 15Jun2012</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Pseudopotential type: USPP</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Element: K</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Functional: PBE</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Suggested minimum cutoff for wavefunctions: 34. Ry</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Suggested minimum cutoff for charge density: 366. Ry</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> The Pseudo was generated with a Scalar-Relativistic Calculation</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.2000</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Valence configuration: </p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> nl pn l occ Rcut Rcut US E pseu</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> 3S 1 0 2.00 1.500 2.100 -2.597639</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> 4S 2 0 1.00 1.000 1.700 -0.170438</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> 3P 2 1 6.00 1.500 1.800 -1.382747</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Generation configuration:</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> 3S 1 0 2.00 1.500 2.100 -2.597648</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> 4S 2 0 1.00 1.000 1.700 -0.170440</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> 3P 2 1 6.00 1.500 1.800 -1.382755</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> 4P 3 1 0.00 1.500 1.800 6.000000</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> 3D 3 2 -2.00 1.700 2.100 0.100000</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> 3D 3 2 -2.00 1.700 2.100 1.300000</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;"> Pseudization used: troullier-martins</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;">Thank you in advance for any advice you may have.</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif;">Best regards,</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;">Eric Suter</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;">University of Georgia</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif;">Physics department</p>
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