This is not the same kind of problem. Have a look to your forces: the scf correction is larger than the force itself. This means that, for some reason, your are far from self-consistency. In your case this is because of the large threshold you use (1.D-4). If the forces are wrong you cannot expect BFGS to go anywhere.
carlo mnunez at ncsu.edu wrote: > I am getting the same bfgs error posted before: > - > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from bfgs : error # 1 > bfgs history already reset at previous step > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > -------------------- > the bfgs algorithm seems to get stucked. > the total forces along the minimization before it stops are: > > Total force = 0.002868 Total SCF correction = 0.034876 > Total force = 0.042610 Total SCF correction = 0.039637 > Total force = 0.008934 Total SCF correction = 0.029486 > Total force = 0.003953 Total SCF correction = 0.016921 > Total force = 0.012592 Total SCF correction = 0.010567 > Total force = 0.004110 Total SCF correction = 0.009995 > Total force = 0.001633 Total SCF correction = 0.012211 > Total force = 0.001412 Total SCF correction = 0.019146 > Total force = 0.001607 Total SCF correction = 0.021538 > Total force = 0.001555 Total SCF correction = 0.012259 > Total force = 0.001361 Total SCF correction = 0.012868 > Total force = 0.001432 Total SCF correction = 0.013882 > Total force = 0.001343 Total SCF correction = 0.011201 > Total force = 0.001422 Total SCF correction = 0.013635 > Total force = 0.001369 Total SCF correction = 0.005947 > Total force = 0.001317 Total SCF correction = 0.011391 > Total force = 0.001485 Total SCF correction = 0.006279 > Total force = 0.001351 Total SCF correction = 0.014118 > Total force = 0.001475 Total SCF correction = 0.011927 > > the input file > &control > calculation = "relax", > title='scf BaOPtAl big slab 1 001' > restart_mode="from_scratch", > prefix="BaOPtAlSlabMeth", > pseudo_dir ="/spin/home/mnunez/pwcheetah/pseudo/", > outdir="/tmp/work/mnunez/BaOPtAlSlabMethod/", > forc_conv_thr = 1.0d-4 > etot_conv_thr = 1.0d-5 > tstress = .true., > tprnfor = .true. > / > &system > ibrav = 6, > celldm(1) =7.297, > celldm(3) = 16.9397, > nat = 42, > ntyp = 4, > nbnd=230, > ecutwfc =35, > ecutrho=245, > occupations ='smearing', > smearing='gaussian', > degauss=0.008 > / &electrons > mixing_mode= 'local-TF' > diagonalization= 'cg' > mixing_beta = 0.3, > mixing_ndim = 11, > conv_thr = 1.0d-4 > / > &ions > upscale=11 > / > ATOMIC_SPECIES > O 15.9994 O.pz-rrkjus.UPF > Ba 137.327 Ba.vdb.UPF > Pt 195.078 Pt.pz-rrkjus.UPF > Al 26.981538 Al.pz-vbc.UPF > ATOMIC_POSITIONS > Pt 0.500000000 0.500000000 -5.843889151 > Pt 0.000000000 0.000000000 -5.841443397 > Pt 0.500000000 0.000000000 -5.341181221 > Pt 0.000000000 0.500000000 -5.341181221 > Pt 0.500000000 0.500000000 -4.831963549 > Pt 0.000000000 0.000000000 -4.829809502 > Pt 0.500000000 0.000000000 -4.316032074 > Pt 0.000000000 0.500000000 -4.316032074 > Pt 0.500000000 0.500000000 -3.800183390 > Pt 0.000000000 0.000000000 -3.799129595 > Pt 0.500000000 0.000000000 -3.250938002 > Pt 0.000000000 0.500000000 -3.250938002 > Al 0.500000000 0.500000000 -2.892741738 > Al 0.000000000 0.000000000 -2.774954863 > Ba 0.500000000 0.500000000 -2.105588663 > O 0.000000000 0.000000000 -2.318966082 > Ba 0.000000000 0.000000000 -1.375247423 > O 0.500000000 0.500000000 -1.434073949 > Ba 0.500000000 0.500000000 -0.681716547 > O 0.000000000 0.000000000 -0.728523986 > Ba 0.000000000 0.000000000 0.025502608 > O 0.500000000 0.500000000 -0.009862356 > Ba 0.500000000 0.500000000 0.726855678 > O 0.000000000 0.000000000 0.705024595 > Ba 0.000000000 0.000000000 1.435097711 > O 0.500000000 0.500000000 1.393104543 > Ba 0.500000000 0.500000000 2.115982686 > O 0.000000000 0.000000000 2.118086625 > Pt 0.500000000 0.500000000 2.836917653 > Pt 0.000000000 0.000000000 2.696183926 > Pt 0.500000000 0.000000000 3.298956976 > Pt 0.000000000 0.500000000 3.298956976 > Pt 0.500000000 0.500000000 3.810364151 > Pt 0.000000000 0.000000000 3.819965483 > Pt 0.500000000 0.000000000 4.332138351 > Pt 0.000000000 0.500000000 4.332138351 > Pt 0.500000000 0.500000000 4.850766432 > Pt 0.000000000 0.000000000 4.844433414 > Pt 0.500000000 0.000000000 5.360902198 > Pt 0.000000000 0.500000000 5.360902198 > Pt 0.500000000 0.500000000 5.860968442 > Pt 0.000000000 0.000000000 5.865188929 > K_POINTS {automatic} > 6 6 1 1 1 0 > > > the pseudopotentials used are the ones in > > http://www.pwscf.org/pseudo.htm > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >