Siesta users I have compiled siesta-trunk-453 on intel/13.0. This is of course the serial version which I want to test out before implementing openmpi/1.6.5-intel. I generate DRSLL VDW pseudopotentials in atom and try to run a system of carbon with attached hydrogens. Unfortunately the Hvdw.psf always throws up an error claiming the detection of ghost states for L=1. I have tried many variations of rc in the pseudopotential generation with no success. I have tried imposing %block PS.KBprojectors projector limits with no success. Eliminating the hydrogen from the system allows the calculation to run and gives reasonable binding energies between carbon sheets. I have tried using the LMKLL functional and interestingly if I accidently leave the XC.authors as DRSLL the ghost state error does not appear but the program then crashes with references to allocation errors. Way back I compiled siesta-trunk-3 something using a pgi compiler. Using the same pseudopotentials ( generated in the same way in atom) the calculations finished and the binding energies were very good. I could well go back to this version to try out using the intel/13.0 compiler if I could find it! Any advice to resolve this problem would be very useful.
Dr S Bailey Department of Physics Lancaster University UK Email: [email protected]<mailto:[email protected]> Tel: +441524592844
