[Pw_forum] Convergence problem in NEB
Paolo Giannozzi
p.giannozzi at gmail.com
Thu Jul 16 18:20:40 CEST 2015
0) Please do not reply to a message to start a different discussion. Please
read this: http://www.quantum-espresso.org/forum/#1.0
1) Remove ESM, check whether you still have problems
Paolo
On Thu, Jul 16, 2015 at 5:19 PM, Nkosinathi Malaza <nuttymalaza at gmail.com>
wrote:
> Hi,
>
> I also have a problem to relax a system of Al and H20, the system does not
> finish it crashes. I have attached the output file. Please advise me further
>
> Kind regards
> N. Malaza
>
> On Thu, Jul 16, 2015 at 3:32 PM, Junning Li <johnnyli4 at outlook.com> wrote:
>
>> 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
>>
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>
>
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--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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