[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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