[Pw_forum] Existing USPPs for Potassium
Dear Eric, May be it was generated from an earlier ps library, Have a look on this page: http://people.sissa.it/~dalcorso/pslibrary_help.html Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Existing USPPs for Potassium
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: 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 RcutRcut 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 6.00 3D 3 2 -2.00 1.700 2.100 0.10 3D 3 2 -2.00 1.700 2.100 1.30 Pseudization used: troullier-martins Thank you in advance for any advice you may have. Best regards, Eric Suter University of Georgia Physics department ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
