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
