It may be difficult to converge LDA+U calculations in general, starting with initial magnetizations that aren't absurd may help
hth On Friday, December 9, 2016 5:29:01 PM CET Максим Арсентьев wrote: > Dear Lorenzo, > > I have the same problem - cannot achieve SCF convergence. I use higher > ecutwfc = 39.0, ecutrho = 300 but not coverging. > > Regards, Maxim Arsentev. > > 2016-12-09 12:52 GMT+04:00 Lorenzo Paulatto <[email protected]> > > Dear Sayan, > > it looks to me like your unit cell is too small, the atoms are all crumped > > together. Please note that celldm(1) is specified in bohr atomic units. > > > > Also: > > 1. a cutoff of 30Ry is probably very small for BHS pseudopotentials > > 2. ecutrho=default (4*ecutwfc ) is probably not enough for all the > > ultrasoft > > pseudopotentials you are using > > > > I would recommend you first spend some time reproducin the single-element > > metal, and once you can correctly reproduce geometry, band structure, > > physical > > properties, you move to simulating the alloy. > > > > HTH > > > > On Friday, December 9, 2016 1:59:44 PM CET sayan chaudhuri wrote: > > > Hi, > > > > > > I am running QE self - consistently for my heusler alloy(Fe2TiSn) > > > > > > system, where 25% of Sn were replaced by Sb. But after 800 iterations > > > and > > > almost 3 hours of running also still it is not converged. > > > The code I am using is added bellow. Please tell me what is the source > > > of > > > error. > > > > > > Thanking you, > > > > > > Sayan Chaudhuri > > > > > > *&control prefix='fts', calculation = 'scf', verbosity = > > > 'low', pseudo_dir = '/home/ltp/Desktop/espresso-5.4.0/pseudo', > > > outdir = './tmp', / &system ibrav=2 celldm(1)=11.43, > > > nat=16, ntyp=4, nspin=2, ecutwfc=30.0, > > > starting_magnetization(1) = 0.0, starting_magnetization(2) = 0.0, > > > starting_magnetization(3) = 0.5, starting_magnetization(3) = 0.0, > > > occupations='tetrahedra', / &electrons electron_maxstep = 3000, > > > diagonalization = 'david', mixing_mode = 'plain', conv_thr = 1e-8, > > > mixing_beta=0.1, /ATOMIC_SPECIES Sb 121.76 Sb.pz-bhs.UPF Sn > > > 118.71 Sn.pz-dn-rrkjus_psl.0.2.UPF Fe 55.845 Fe.pz-sp-van_ak.UPF > > > Ti 47.867 Ti.pz-sp-van.UPFATOMIC_POSITIONS {crystal} Sb > > > 0.000000000 0.000000000 0.000000000 Sn > > > 0.000000000 0.500000000 0.500000000 Sn > > > 0.500000000 0.000000000 0.500000000 Sb > > > 0.500000000 0.500000000 0.000000000 Fe > > > 0.250000000 0.250000000 0.250000000 Fe > > > 0.750000000 0.750000000 0.750000000 Fe > > > 0.750000000 0.750000000 0.250000000 Fe > > > 0.250000000 0.250000000 0.750000000 Fe > > > 0.750000000 0.250000000 0.750000000 Fe > > > 0.250000000 0.750000000 0.250000000 Fe > > > 0.250000000 0.750000000 0.750000000 Fe > > > 0.750000000 0.250000000 0.250000000 Ti > > > 0.500000000 0.500000000 0.500000000 Ti > > > 0.500000000 0.000000000 0.000000000 Ti > > > 0.000000000 0.500000000 0.000000000 Ti > > > 0.000000000 0.000000000 0.500000000 K_POINTS {automatic} > > > 2 2 2 0 0 0* > > > > -- > > Dr. Lorenzo Paulatto > > IdR @ IMPMC -- CNRS & Université Paris 6 > > phone: +33 (0)1 44275 084 / skype: paulatz > > www: http://www-int.impmc.upmc.fr/~paulatto/ > > mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
