Dear Colleagues, Can someone post the input files that were used to make the pseudopotentials used in example24 of the examples distribution? This is the example that uses efg.x to compute the electric field gradients for SiO2. The example uses the pseudopotential files SiPBE_nc.UPF and OPBE_nc.UPF, and the reconstruction files Si.recon and O.recon. EFG.X requires the use of norm-conserving pseudopotentials, and the UPF files seem to suggest that the ones used are single-projector pseudopotentials. Using the supplied files, I get about 6 MHz for O-17 in SiO2, which is reasonable, but I cannot reproduce anything like this using pseudopotentials I make with the ld1 code. The ones I make from ld1 seem in other respects quite good (good agreement between log derivatives for ae wf's and ps wf's, good agreement of eigenvalues, better than 1 meV, and for example using my Si ncpp and PBE, the lattice constant of Si optimizes to 0.5% longer than experiment, which seems reasonable). But the efg's that result from these pseudopotentials are terrible. It would help to see in detail how the ones used in the example were made.
While I'm on the subject of efg.x, can anyone comment on the input units for Q, the subject of my last post? The data is requested in 10^-30 m^2, but the example seems to be using barns, which is 10^-28 m^2. What's going on here? Thanks much, Joe Josef W. Zwanziger Prof. of Chemistry Canada Research Chair in NMR Studies of Materials Director, Atlantic Region Magnetic Resonance Centre Dalhousie University Halifax, NS B3H 4J3 Canada tel: 902.494.1960 net: jzwanzig at dal.ca fax: 902.494.1867 web: http://jwz.chem.dal.ca
