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
