Hi, I have the same problem with my own vdw-df pseudopotentials. Everything works fine with older version (< trunk 433). Starting from trunk 444, I encountered ghost states. Using the fdf file generated from 433 to run with 444 does not solve the problem. A hidden new keyword, or a bug? I suggest to use older version (< trunk 433).
Best regards, Quan On Tue, Jan 28, 2014 at 7:13 PM, Gomes Rocha <[email protected]> wrote: > > Maybe it can help change the compiler. Recently I have used cray compilers > (ftn) and have been working really well. The optimization flags we used > were -mavx -O3. Just a few more data in the calculation I ran: I still did > not use the more recent siesta-trunk. I still have installed the 433. And > since you have carbon atoms in the system, I also send the rc data that > came out from one of my log files: > > Ground state valence configuration: 2s02 2p02 > Reading pseudopotential information in formatted form from C.psf > > Valence configuration for pseudopotential generation: > 2s( 2.00) rc: 1.54 > 2p( 2.00) rc: 1.54 > 3d( 0.00) rc: 1.54 > 4f( 0.00) rc: 1.54 > Ground state valence configuration: 1s01 > Reading pseudopotential information in formatted form from H.psf > > Valence configuration for pseudopotential generation: > 1s( 1.00) rc: 1.31 > 2p( 0.00) rc: 1.31 > 3d( 0.00) rc: 0.37 > 4f( 0.00) rc: 1.31 > Ground state valence configuration: 3s02 3p01 > > I also used: > > %block PS.lmax > C 3 > H 2 > %endblock PS.lmax > > and > > XC.functional VDW > XC.authors DRSLL > > C. G. Rocha > > > > On 28 January 2014 19:49, Bailey, Steven <[email protected]> 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 >> >> >> >> >> > >
