1) yes 2) read the document
On 29/06/2017 15:43, Ben Palmer wrote: > Hi Nicola, > > Thank you, I will have a look at that now. I'm using the 1.0.0 version > of the pslibrary at the moment. Would you recommend that I switch to 0.3.1? > > Thank you, > > Ben > > > On 28/06/17 13:31, Nicola Marzari wrote: >> >> In addition to Tom very good suggestions, I'd strongly recommend using >> pslibrary 0.3.1 (paw, or ultrasoft), with 90 Ry and dual of 12. >> >> See here for extensive testing of the pseudos: >> https://infoscience.epfl.ch/record/216845?ln=en >> >> nicola >> >> >> On 28/06/2017 14:14, Tom Daff wrote: >>> Hi Ben >>> > It would probably be helpful to see your input file, as there are many >>> difficulties with iron and it could be any one of them! >>> >>> What magnetism are you using? FCC iron is most stable in antiferromagnetic >>> double layer spin state (unless you are willing to look into spin-spiral), >>> and around the equilibrium volume there is a crossover in stability of the >>> high-spin and low-spin ferromagnetic states and I've found it difficult to >>> get convergence if you are off with the starting spin. >>> >>> I've found that mixing_beta = 0.1, with the default mixing scheme gives me >>> the most efficient convergence, and increasing the number of k-points can >>> sometimes help too. >>> >>> Tom Daff >>> >>> University of Cambridge >>> >>> >>> >>> -----Original Message----- >>> From: [email protected] [mailto:[email protected]] On >>> Behalf Of Ben Palmer >>> Sent: 28 June 2017 08:32 >>> To: PWSCF Forum <[email protected]> >>> Subject: [Pw_forum] End of SCF - convergence NOT achieved >>> >>> Hi Everyone, >>> >>> I'm trying to run a scf and vc-relax calculation for FCC Iron (nspin = 2). >>> I've managed to do this for a 4 atom example (although the final scf >>> calculation did fail: Error in routine ggen (138): smooth g-vectors missing >>> !). When I scale up to 32 atoms, it fails to converge. >>> >>> I've increased the number of steps to 250, used Plain, TF and local-TF >>> modes, changed the mixing mode, beta and ndim. I've also tried increasing >>> nbnds and changing the starting magnetisation and celldm(1). >>> >>> The structure looks fine and I'm using the output from the 4 atom vc-relax >>> calculation (scaled up 2x2x2). >>> >>> I wanted to ask if anyone has any suggestions on what I could try in order >>> to get the calculation to converge? >>> >>> Thank you. >>> >>> Ben Palmer >>> >>> student @ University of Birmingham >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
