ATOMPAW datasets generated with version or later

Note that in Sept. 2018, we updated the ATOMPAW code (version after discovering a hidden issue affecting some datasets used with Quantum Espresso. (For details, see notes on this subject. and a short publication) The datasets used with abinit (unless with the parameter setting usexchnhat=1) and other codes (such as pwpaw and socorro) are not affected. Links to older datasets are available here and here but should be used with caution. In all cases, datasets shared on this page have been used in some materials simulations, however, they should still be tested before use in your project. Comment on convergence properties of these datasets.
Z=1   H    LDA:   H   abinit   QE
                PBESOL:   H   abinit   QE

Z=3   Li    LDA:   Li   abinit   QE
                PBESOL:   Li   abinit   QE

Z=5   B    LDA:   B   abinit   QE
                PBESOL:   B   abinit   QE

Z=6   C    LDA:   C   abinit   QE
                PBESOL:   C   abinit   QE

Z=7   N    LDA:   N   abinit   QE
                PBESOL:   N   abinit   QE

Z=8   O    LDA:   O   abinit   QE
                PBESOL:   O   abinit   QE

Z=9   F    LDA:   F   abinit   QE
                PBESOL:   F   abinit   QE

Z=11   Na    LDA:   Na   abinit   QE
                PBESOL:   Na   abinit   QE

Z=12   Mg    LDA:   Mg   abinit   QE
                PBESOL:   Mg   abinit   QE

Z=13   Al    LDA:   Al   abinit   QE
                PBESOL:   Al   abinit   QE

Z=14   Si    LDA:   Si   abinit   QE
                PBESOL:   Si   abinit   QE

Z=15   P    LDA:   P   abinit   QE
                PBESOL:   P   abinit   QE

Z=16   S    LDA:   S   abinit   QE
                PBESOL:   S   abinit   QE

Z=17   Cl    LDA:   Cl   abinit   QE
                PBESOL:   Cl   abinit   QE

Z=20   Ca    LDA:   Ca   abinit   QE
                PBESOL:   Ca   abinit   QE

Z=27   Co    LDA:   Co   abinit   QE
                PBESOL:   Co   abinit   QE

Z=35   Br    LDA:   Br   abinit   QE
                PBESOL:   Br   abinit   QE

Z=46   Pd    LDA:   Pd   abinit   QE
                PBESOL:   Pd   abinit   QE

Z=47   Ag    LDA:   Ag   abinit   QE
                PBESOL:   Ag   abinit   QE

Z=53   I    LDA:   I   abinit   QE
                PBESOL:   I   abinit   QE

Z=55   Cs    LDA:   Cs   abinit   QE
                PBESOL:   Cs   abinit   QE


  1. LDA: John P. Perdew and Yue Wang, "Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy", PRB 45 13244-13249 (1992)
  2. PBESOL: John P. Perdew, Adrienn Ruzsingszky, Gábor I. Csonka, Oleg A Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zho, and Kieron Burke, "Restoring the Density Gradient Expansion for Exchange in Solids and Surface", PRL 100 136406 (2008) Note that for generating datasets for Quantum Espresso the exchange-correlation designation on the second line of the ATOMPAW input file should read "GGA-PBESOL" while for abinit, libxc must be used and the exchange-correlation designation on the second line of the ATOMPAW input file should read "GGA_X_PBE_SOL+GGA_C_PBE_SOL".

Thanks to Sina Zolghadr (with help from Eric Chapman) for the webpage design.