[Pw_forum] convergence

Fan Tian lesite at live.cn
Sun Jun 7 09:57:54 CEST 2015


Dear all,
I am doing relax for my BiPO4 surface structure by using a slab model. 
but my BFGS steps seems not conveging. Attached is my input file.how can 
i improve it?

Kind regards
-- 
Fan Tian; School of Chemistry and Environmental Engineering, Wuhan 
Institute of Technology Wuhan 430072 Hubei, PR China TEL:+86 15827220613 
Email: lesite at live.cn lesite2009 at gmail.com
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 &CONTROL
                 calculation = 'relax' ,
                      outdir = '/home/tianfan/Work/BPO/Bi-BiPOx' ,
                  pseudo_dir = '/home/tianfan/Work/upf_files/' ,
 /
 &SYSTEM
                       ibrav = 14,
                   celldm(1) = 15.44325274,
                   celldm(2) = 1.699172342,
                   celldm(3) = 2.272195393,
                   celldm(4) = 0,
                   celldm(5) = 0,
                   celldm(6) = 0,
                         nat = 92,
                        ntyp = 3,
                     ecutwfc = 50 ,
                     ecutrho = 600 ,
                 occupations = 'smearing' ,
                     degauss = 0.05D0 ,
                    smearing = 'methfessel-paxton' ,
 /
 &ELECTRONS
                    conv_thr = 1.D-7 ,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.3D0 ,
                 mixing_ndim = 10,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
    O   15.99900  O.pbe-rrkjus.UPF 
    P   30.97400  P.pbe-n-van.UPF 
   Bi  208.98000  Bi.pbe-d-mt.UPF 
ATOMIC_POSITIONS crystal 
    O      0.335289020    0.003890429    0.277370470    
    O      0.448891245    0.166669693    0.260501442    
    O      0.981346000    0.170515000    0.000000000    0  0  0 
    O      0.118349000    0.073130000    0.047562000    0  0  0 
    O      0.622606367    0.042798518    0.327699412    
    O      0.395600195    0.109054824    0.392499250    
    O      0.904644000    0.104445000    0.095310000    0  0  0 
    O      0.150839000    0.254995000    0.181570000    0  0  0 
    O      0.609613493    0.260469483    0.473044501    
    O      0.046204000    0.420515000    0.179434000    0  0  0 
    O      0.482721318    0.432504943    0.461206540    
   Bi      0.490275557    0.213775902    0.577686524    
    O      0.909201000    0.323130000    0.131872000    0  0  0 
    O      0.122905000    0.354445000    0.084125000    0  0  0 
    O      0.558385129    0.339218089    0.348679384    
    O      0.093128925    0.518746657    0.465249510    
    O      0.650839000    0.495005000    0.181570000    0  0  0 
    O      0.057025835    0.340317041    0.478365924    
    O      0.546204000    0.329485000    0.179434000    0  0  0 
    O      0.409201000    0.426870000    0.131872000    0  0  0 
    O      0.833299832    0.440115287    0.415808963    
    O      0.081795345    0.408286482    0.348191621    
    O      0.622905000    0.395555000    0.084125000    0  0  0 
    O      0.849496227    0.250985968    0.271151086    
    O      0.481346000    0.079485000    0.000000000    0  0  0 
    O      0.946565788    0.084593611    0.260477830    
    O      0.128547604    0.201603181    0.326646041    
    O      0.618349000    0.176870000    0.047562000    0  0  0 
    O      0.404644000    0.145555000    0.095310000    0  0  0 
    O      0.869214923    0.153486154    0.388486322    
    O      0.347113496    0.501464833    0.274388063    
    O      0.449366349    0.667762074    0.258615571    
    O      0.981346000    0.670515000    0.000000000    0  0  0 
    O      0.118349000    0.573130000    0.047562000    0  0  0 
    O      0.628967779    0.550739508    0.328426264    
    O      0.389164748    0.608932324    0.389071867    
    O      0.904644000    0.604445000    0.095310000    0  0  0 
    O      0.150839000    0.754995000    0.181570000    0  0  0 
    O      0.604357689    0.740409987    0.466774689    
    O      0.046204000    0.920515000    0.179434000    0  0  0 
    O      0.541903495    0.920008670    0.472203214    
    O      0.341204887    0.805435588    0.411920525    
    O      0.909201000    0.823130000    0.131872000    0  0  0 
    O      0.122905000    0.854445000    0.084125000    0  0  0 
    O      0.585623350    0.840955052    0.345368553    
    O      0.108838954    1.002161782    0.470950694    
    O      0.650839000    0.995005000    0.181570000    0  0  0 
    O      0.026142932    0.824209032    0.471706812    
    O      0.546204000    0.829485000    0.179434000    0  0  0 
    O      0.409201000    0.926870000    0.131872000    0  0  0 
    O      0.843011186    0.948041683    0.411559667    
    O      0.083837754    0.903629138    0.347207732    
    O      0.622905000    0.895555000    0.084125000    0  0  0 
    O      0.851025842    0.747488918    0.272711527    
    O      0.481346000    0.579485000    0.000000000    0  0  0 
    O      0.952301027    0.580705105    0.260958152    
    O      0.129497976    0.698864321    0.329953643    
    O      0.618349000    0.676870000    0.047562000    0  0  0 
    O      0.404644000    0.645555000    0.095310000    0  0  0 
    O      0.882950945    0.645437268    0.390044567    
    P      0.444758330    0.080368119    0.315375447    
    P      0.987297000    0.081820000    0.035345000    0  0  0 
    P      0.040253000    0.331820000    0.144089000    0  0  0 
    P      0.488261759    0.328864587    0.428374136    
    P      0.026924895    0.427372841    0.429309544    
    P      0.540253000    0.418180000    0.144089000    0  0  0 
    P      0.487297000    0.168180000    0.035345000    0  0  0 
    P      0.946681202    0.172168350    0.315550721    
    P      0.445771900    0.581438793    0.312514075    
    P      0.987297000    0.581820000    0.035345000    0  0  0 
    P      0.040253000    0.831820000    0.144089000    0  0  0 
    P      0.531190305    0.826427029    0.426660197    
    P      0.030443948    0.921349134    0.429256194    
    P      0.540253000    0.918180000    0.144089000    0  0  0 
    P      0.487297000    0.668180000    0.035345000    0  0  0 
    P      0.946700232    0.668356725    0.313867087    
   Bi      0.190064000    0.069560000    0.173646000    0  0  0 
   Bi      0.664301540    0.063456829    0.451000689    
   Bi      0.301701403    0.318593418    0.278620374    
   Bi      0.837486000    0.319560000    0.005788000    0  0  0 
   Bi      0.337486000    0.430440000    0.005788000    0  0  0 
   Bi      0.812509104    0.422354073    0.286894574    
   Bi      0.200481543    0.198495481    0.467761181    
   Bi      0.690064000    0.180440000    0.173646000    0  0  0 
   Bi      0.190064000    0.569560000    0.173646000    0  0  0 
   Bi      0.652670718    0.565583758    0.448486572    
   Bi      0.315306093    0.826567240    0.285270542    
   Bi      0.837486000    0.819560000    0.005788000    0  0  0 
   Bi      0.337486000    0.930440000    0.005788000    0  0  0 
   Bi      0.821430056    0.926963002    0.285360452    
   Bi      0.161359734    0.686618854    0.450626688    
   Bi      0.690064000    0.680440000    0.173646000    0  0  0 
K_POINTS tpiba 
1 
   0.000000000    0.000000000    0.000000000      1.000000000 



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