[Pw_forum] same Problem with BFGS

[mnunez at ncsu.edu]

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