Thanks for all your responses. Can anyone provide me with siesta-trunk-367 or 424 to test please. On another point what is the protocol with me locating the bug in siesta-trunk-453 and looking into a fix? Or should this be left entirely to the developers?
Steve Dr S Bailey Department of Physics Lancaster University UK Email: [email protected] Tel: +441524592844 -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Mariusz Krawiec Sent: 28 January 2014 18:02 To: [email protected] Subject: RE: [SIESTA-L] vdW Dear Siesta users. I have got the same problem with H atoms and VDW. I tried different versions of siesta (Intel compilers 11, 12 and 13) and found that trunk-367 and trunk-424 work fine, while the higher versions not. Perhaps something went wrong in modifications of the code. Best regards. Mariusz. On Tue, 28 Jan 2014, Bailey, Steven wrote: > > Thanks Gomes > > Yes this is how I created my VDW pseudopotentials. I have just tried > your H.psf and still have ghost states at L=1. Could this be an issue > with intel compilers? I have even reduced the flags to –O0 but again with no > luck. > > > > Steve > > > > Dr S Bailey > > Department of Physics > > Lancaster University UK > > Email: [email protected] > > Tel: +441524592844 > > > > From: [email protected] [mailto:[email protected]] On > Behalf Of Gomes Rocha > Sent: 28 January 2014 17:39 > To: [email protected] > Subject: Re: [SIESTA-L] vdW > > > > I also had problems in this matter. I do not know if it will help but > what I did was to take LDA inputs for atom generator and I just > changed the flavour of the potential to "vw" and generated a new psf > file. At least, I got reasonable simulations with it. I attached the > pseudopotential I used for the hydrogen. > > best > > C. G. Rocha > > > > On 28 January 2014 15:34, Bailey, Steven <[email protected]> wrote: > > 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] > > Tel: +441524592844 > > > > > > >
