Dear All,
I met a problem of convergence in NEB calculation. The calculation ended
in a quite beginning time saying one of the images didn't converged. The input
and output files are attached.
The tail of the output file is follow:
---------------------------------------------------------------------------------
cpu = 0 tcpu = 5281.3 self-consistency for image 2
WARNING : scf convergence NOT achieved on image 2
cleaning-up extrapolation files
NEB : 1h31m CPU 1h40m WALL
This run was terminated on: 9:35: 9 9Jul2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------
My input file content is following:
--------------------------------------------------------------------------------
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb',
nstep_path = 100,
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = 5,
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "no-CI",
path_thr = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = c2c2_c2c1+h
outdir = "./bin",
pseudo_dir = "/public/pseudos_qe",
max_seconds=172500
/
&SYSTEM
ibrav = 0,
nat = 54,
ntyp = 4,
ecutwfc = 34 ,
ecutrho = 340 ,
occupations='smearing', smearing='mp', degauss=0.012
input_dft = 'rvv10'
/
&ELECTRONS
mixing_mode = 'local-TF'
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.9815385 Al.pbe-n-van.UPF
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
C 12.01115 C.pbe-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS (angstrom)
Ni 6.321923530 3.649964250 4.935268420 0 0 0
Ni 5.057538830 1.459985700 4.935268420 0 0 0
Ni 3.793154120 3.649964250 4.935268420 0 0 0
Ni 8.850692943 8.029921354 4.935268420 0 0 0
Ni 7.586308243 5.839942804 4.935268420 0 0 0
Ni 6.321923533 8.029921354 4.935268420 0 0 0
Ni 11.379462356 3.649964250 4.935268420 0 0 0
Ni 10.115077656 1.459985700 4.935268420 0 0 0
Ni 8.850692946 3.649964250 4.935268420 0 0 0
Ni 13.908231769 8.029921354 4.935268420 0 0 0
Ni 12.643847069 5.839942804 4.935268420 0 0 0
Ni 11.379462359 8.029921354 4.935268420 0 0 0
Al 2.528769410 1.459985700 4.935268420 0 0 0
Al 5.057538823 5.839942804 4.935268420 0 0 0
Al 7.586308236 1.459985700 4.935268420 0 0 0
Al 10.115077649 5.839942804 4.935268420 0 0 0
Ni 1.276650472 0.746368013 8.979629393
Ni -0.002291088 -1.442656781 8.995866513
Ni -1.259856605 0.736080799 8.998058871
Ni 3.800810766 2.200134027 6.955597149
Ni 2.534692369 0.002785525 6.953019276
Ni 1.262476016 2.201313447 6.954326877
Ni 3.803040035 5.130781830 8.994425962
Ni 2.538537151 2.932664491 8.978717542
Ni 1.289845023 5.133477916 8.989765743
Ni 6.324449755 6.568505941 6.982750055
Ni 5.069162565 4.391717813 6.986081303
Ni 3.789359903 6.580437255 6.972983638
Ni 6.338110139 0.743714992 8.996188401
Ni 5.083382614 -1.433503622 8.989914170
Ni 3.801977887 0.747812786 8.979837699
Ni 8.845233170 2.201885794 6.984006850
Ni 7.589046261 0.000090173 6.974341609
Ni 6.333330120 2.201281155 6.986505066
Ni 8.895551399 5.148342272 9.190547319
Ni 7.605817863 2.946065757 9.068710708
Ni 6.343129087 5.128926385 9.068635484
Ni 11.379677820 6.575782661 6.971323507
Ni 10.090059085 4.391481888 6.998090700
Ni 8.845127236 6.551379943 6.995711235
Al 0.002320760 0.007045198 6.964486579
Al 5.046632203 2.922942946 9.009133107
Al 2.529105218 4.388348103 6.960234433
Al 7.590243426 7.348434345 8.996514660
Al 5.061457932 0.004475084 6.960318692
Al 10.149414659 2.913932758 9.003530078
Al 7.588149137 4.387211040 7.010532167
Al 12.654789109 7.315230658 9.060272159
C 8.735489639 5.099531693 11.226741059
C 7.558051610 4.401411922 10.828538185
H 9.576186850 4.535967955 11.629599855
H 7.522429705 3.315126659 11.061522538
H 8.650115069 6.117361652 11.605965160
H 6.585410438 4.903223939 11.037275912
LAST_IMAGE
ATOMIC_POSITIONS (angstrom)
Ni 6.321923530 3.649964250 4.935268420 0 0 0
Ni 5.057538830 1.459985700 4.935268420 0 0 0
Ni 3.793154120 3.649964250 4.935268420 0 0 0
Ni 8.850692943 8.029921354 4.935268420 0 0 0
Ni 7.586308243 5.839942804 4.935268420 0 0 0
Ni 6.321923533 8.029921354 4.935268420 0 0 0
Ni 11.379462356 3.649964250 4.935268420 0 0 0
Ni 10.115077656 1.459985700 4.935268420 0 0 0
Ni 8.850692946 3.649964250 4.935268420 0 0 0
Ni 13.908231769 8.029921354 4.935268420 0 0 0
Ni 12.643847069 5.839942804 4.935268420 0 0 0
Ni 11.379462359 8.029921354 4.935268420 0 0 0
Al 2.528769410 1.459985700 4.935268420 0 0 0
Al 5.057538823 5.839942804 4.935268420 0 0 0
Al 7.586308236 1.459985700 4.935268420 0 0 0
Al 10.115077649 5.839942804 4.935268420 0 0 0
Ni 1.299613009 0.729343045 8.973487915
Ni 0.042668222 -1.452697892 9.059161275
Ni -1.232650972 0.706248526 8.978690508
Ni 3.812974437 2.192486692 6.953612905
Ni 2.542724553 -0.010559521 6.950733527
Ni 1.275507917 2.189712931 6.951636103
Ni 3.820900456 5.099898326 9.058473844
Ni 2.557198249 2.917250364 8.972465164
Ni 1.316645879 5.124564186 8.982242065
Ni 6.333569310 6.553362185 6.985340606
Ni 5.078145565 4.385350833 6.983065534
Ni 3.811917842 6.570835194 6.984263869
Ni 6.354414187 0.711714841 8.985700898
Ni 5.107814169 -1.449465084 8.986433005
Ni 3.818146748 0.729274423 8.974413246
Ni 8.858789513 2.195831982 6.980052694
Ni 7.604036801 -0.006441142 6.965245164
Ni 6.350206415 2.203465853 6.993611172
Ni 8.939204281 5.117902129 9.156754383
Ni 7.630863065 2.894283540 9.070598880
Ni 6.362667263 5.077489353 9.152021645
Ni 11.400107012 6.573322376 6.965931016
Ni 10.115723983 4.381974040 6.988613199
Ni 8.863393932 6.545055799 6.995022670
Al 0.014861479 -0.007284328 6.964627335
Al 5.055933008 2.894730127 9.017744116
Al 2.547972470 4.385872199 6.964403329
Al 7.622477374 7.324693248 8.994399271
Al 5.074783390 -0.001377500 6.957157418
Al 10.172489367 2.902321932 9.000433335
Al 7.605654322 4.385264463 7.008060741
Al 12.679159749 7.298749906 9.065850421
C 8.460275075 5.118978297 11.273983617
C 7.582419702 4.370181702 10.481717082
H 9.172673172 4.618371293 11.933150506
H 7.537463847 3.264364222 10.813841070
H 8.266622009 6.160322624 11.522100564
H 5.084198241 5.850468857 9.929703951
END_POSITIONS
K_POINTS {automatic}
3 3 1 0 0 0
CELL_PARAMETERS angstrom
10.115077652 0.000000000 0.000000000
5.057538826 8.759914208 0.000000000
0.000000000 0.000000000 25.000000000
END_ENGINE_INPUT
END
-------------------------------------------------------------------------
I will be grateful if someone help me to go through the problem.
Best regard,
Johnny Li
Department of Physics,
Wuhan University,
Hubei,
China
c2c2_c2c1+h.neb.in
Description: Binary data
c2c2_c2c1+h.neb.out
Description: Binary data
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