[QE-users] Convergence Problem

Paolo Costa paolo.costa85 at gmail.com
Sun Feb 3 00:46:31 CET 2019


Dear Paolo and Pascal,

thanks a lot! the optimization worked out.
Here the input file I used:

&CONTROL
     calculation   = "relax"
prefix ='PdNP_85_LDA_repeated'
    forc_conv_thr =  1.0e-04
    max_seconds   =  1.34369e+14
    nstep         = 400
    pseudo_dir    = "/home/pcosta/pseudo"
verbosity     ='high'
disk_io ='none'
    tprnfor       = .TRUE.
    tstress       = .TRUE.
/

&SYSTEM
    a     =  3.50000e+01
    degauss                   =  0.10
    ecutrho                   =  1.33000e+02
    ecutwfc                   =  3.2000e+01
    lda_plus_u                = .FALSE.
    ibrav                     = 1
    nat                       = 85
    nspin                     = 1
    ntyp                      = 1
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  2.00000e-01
    vdw_corr                  = 'grimme-d3'
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    diagonalization  = "david"
    mixing_beta      = 0.2
    electron_maxstep = 250
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&IONS
    ion_dynamics = "bfgs"
trust_radius_min=1e-5
/

K_POINTS {gamma}

ATOMIC_SPECIES
Pd    106.42000  Pd.pz-n-kjpaw_psl.0.2.2.UPF

ATOMIC_POSITIONS {angstrom}
Pd      15.651285575  15.839374147  18.141807297
Pd      13.679056221  15.884950248  16.365856521
Pd      15.268237302  16.891958404  14.493223618
Pd      17.301218578  16.863360888  16.267767127
Pd      18.952157486  17.887594602  14.394258626
Pd      19.333870884  16.834272033  18.042753506
Pd      20.924289227  17.841280514  16.170670472
Pd      17.677693493  15.827324971  19.857009409
Pd      16.925472930  17.898755823  12.680268897
Pd      18.601786362  18.902020156  10.887397463
Pd      20.549619421  18.876757822  12.582398423
Pd      22.491344678  18.847147992  14.284321610
Pd      19.717617469  15.826169876  21.549335603
Pd      21.299858715  16.804885871  19.759553610
Pd      22.875614738  17.784234547  17.964625795
Pd      24.335776502  18.761121932  16.080607063
Pd      11.726854806  15.940763191  14.573056501
Pd      13.301987076  16.920472702  12.777222925
Pd      14.884747364  17.899511731  10.987571218
Pd      16.572146513  18.872214097   9.301472338
Pd      10.267968628  14.964129845  16.458234547
Pd      12.113133781  14.879139102  18.254145743
Pd      14.055309645  14.850061457  19.954611618
Pd      16.002439732  14.824519081  21.649266248
Pd      18.031246953  14.853271531  23.236256975
Pd      14.529736800  19.233797150  13.238919886
Pd      16.278553919  20.181160843  11.500003883
Pd      18.351036459  20.265548998  13.135708442
Pd      16.649456198  19.155047142  15.001250246
Pd      18.682445457  19.126118294  16.775948752
Pd      14.999088803  18.131301175  16.874846070
Pd      17.031810590  18.102154792  18.649842313
Pd      12.930989911  18.242545125  15.054042319
Pd      20.319881420  20.237448837  14.855372742
Pd      22.218399030  20.096652149  16.687364303
Pd      20.715373290  19.144927271  18.639274762
Pd      19.116272595  18.153794322  20.454284373
Pd      11.455176687  17.190750201  16.975857705
Pd      13.328124264  17.151051999  18.837421635
Pd      15.297192647  17.123309857  20.556324308
Pd      17.394693643  17.106786889  22.161805340
Pd      14.284585932  13.488967167  17.681441465
Pd      12.385442330  13.629025211  15.851198256
Pd      13.887343396  14.580448662  13.897518093
Pd      15.920952882  14.600458991  15.759545830
Pd      17.571054017  15.624339456  13.886162858
Pd      17.953445344  14.571551624  17.534658103
Pd      19.603766010  15.595538542  15.660368741
Pd      16.253646252  13.460748816  19.400529683
Pd      15.485853950  15.572066359  12.082392617
Pd      17.208242311  16.619537138  10.375944445
Pd      19.306484240  16.603833352  11.980031507
Pd      21.275496050  16.575698903  13.698639890
Pd      18.325532455  13.543840335  21.037008568
Pd      20.073073192  14.491767501  19.297173959
Pd      21.671281215  15.483425835  17.481917148
Pd      23.148188056  16.534682525  15.561081812
Pd      17.832346678  14.425101128  11.582975732
Pd      16.118155202  13.351650053  13.308870817
Pd      14.586297993  12.412028179  15.268992287
Pd      18.208467162  13.390560809  15.170608536
Pd      16.515408062  12.261058334  17.092807469
Pd      19.937609884  14.383750261  13.206042500
Pd      21.831454723  14.368420869  15.072970864
Pd      20.334156588  13.292706454  16.989320572
Pd      18.585153218  12.354702233  18.759817502
Pd      12.771610446  19.357929230  17.462453513
Pd      14.268072486  20.434374744  15.545717088
Pd      16.018744682  21.370926424  13.775986473
Pd      16.394322083  20.335905860  17.364206491
Pd      18.088791181  21.466118339  15.442640764
Pd      14.665078474  19.342774246  19.328864992
Pd      16.769990839  19.301584943  20.953296318
Pd      18.484679771  20.373966817  19.226470308
Pd      20.017520681  21.314373913  17.267945737
Pd      18.456350644  12.234806438  12.798131152
Pd      16.791841651  11.202542298  14.688738874
Pd      18.842833456  11.173779026  16.478312439
Pd      20.507060685  12.206102772  14.587709360
Pd      15.760582697  22.552940771  16.056045534
Pd      14.095390866  21.521164276  17.946726797
Pd      16.146027543  21.491504345  19.736660234
Pd      17.811353844  22.523469659  17.846600204
Pd      15.539077757  23.606476640  18.395432431
Pd      19.064257281  10.120552913  14.138271805



Il giorno sab 2 feb 2019 alle ore 11:08 Paolo Costa <paolo.costa85 at gmail.com>
ha scritto:

> Dear Paolo and Pascal,
>
> thanks a lot for your advices.
> I will let you know if it worked.
>
> Paolo
>
> Il giorno sab 2 feb 2019 alle ore 07:59 Paolo Giannozzi <
> p.giannozzi at gmail.com> ha scritto:
>
>> I would also decrease nstep: if something does not converge in a hundred
>> steps or so, it will never converge.
>>
>> This kind of behavior typically indicates that there is a mismatch
>> between the forces and the energy (that is: the forces are not exactly the
>> gradient of the energy). The Tkatchenko-Scheffler method seems to have a
>> similar problem (see Issue #88: https://gitlab.com/QEF/q-e/issues/88). I
>> would first of all check whether DFT-D3 has a similar problem as well (e.g.
>> by removing it, or  replacing it with DFT-D).
>>
>> Possible solutions:
>>
>> - find the origin of the mentioned discrepancy (good luck)
>> - increase convergence thresholds (it is likely that the code is
>> oscillating between two almost equal configurations)
>> - use a minimization algorithm based on energies only, or (more likely)
>> on forces only, such as damped dynamics
>>
>> Paolo
>>
>> On Sat, Feb 2, 2019 at 9:53 AM pboulet <pascal.boulet at univ-amu.fr> wrote:
>>
>>> Hello,
>>>
>>> I would try to increase a little degauss, e.g. to 0.05.
>>> I would also decrease electron_maxstep to 250. It will change nothing to
>>> the convergence, but at least if it fails you will have gain time!
>>>
>>> HTH
>>>
>>> Pascal Boulet
>>>>>> *Professor in computational chemistry - DEPARTMENT OF CHEMISTRY*
>>> Director of the Madirel laboratory
>>> Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013
>>> Marseille - FRANCE
>>> Tél: +33(0)4 13 55 18 19 - Fax : +33(0)4 13 55 18 50
>>> Email : pascal.boulet at univ-amu.fr
>>>
>>>
>>>
>>>
>>> Le 2 févr. 2019 à 01:47, Paolo Costa <paolo.costa85 at gmail.com> a écrit :
>>>
>>> Dear QE users,
>>>
>>> I am trying to optimize a cluster containing 85 palladium atoms.
>>> However it seems that the calculation enters in a loop and it does not
>>> converge, here the energy for each cycle:
>>> !    total energy              =  -27326.55422382 Ry
>>> !    total energy              =  -27327.06749227 Ry
>>> !    total energy              =  -27327.44742387 Ry
>>> !    total energy              =  -27327.76043984 Ry
>>> !    total energy              =  -27327.83241782 Ry
>>> !    total energy              =  -27327.84760427 Ry
>>> !    total energy              =  -27327.85426380 Ry
>>> !    total energy              =  -27327.85726693 Ry
>>> !    total energy              =  -27327.85858776 Ry
>>> !    total energy              =  -27327.85958983 Ry
>>> !    total energy              =  -27327.86039255 Ry
>>> !    total energy              =  -27327.86087175 Ry
>>> !    total energy              =  -27327.86115383 Ry
>>> !    total energy              =  -27327.86135810 Ry
>>> !    total energy              =  -27327.86152017 Ry
>>> !    total energy              =  -27327.86162682 Ry
>>> !    total energy              =  -27327.86171309 Ry
>>> !    total energy              =  -27327.86180281 Ry
>>> !    total energy              =  -27327.86188529 Ry
>>> !    total energy              =  -27327.86193621 Ry
>>> !    total energy              =  -27327.86196966 Ry
>>> !    total energy              =  -27327.86200675 Ry
>>> !    total energy              =  -27327.86203109 Ry
>>> !    total energy              =  -27327.86205804 Ry
>>> !    total energy              =  -27327.86207529 Ry
>>> !    total energy              =  -27327.86209972 Ry
>>> !    total energy              =  -27327.86211808 Ry
>>> !    total energy              =  -27327.86212653 Ry
>>> !    total energy              =  -27327.86213274 Ry
>>> !    total energy              =  -27327.86213618 Ry
>>> !    total energy              =  -27327.86214367 Ry
>>> !    total energy              =  -27327.86214649 Ry
>>> !    total energy              =  -27327.86215043 Ry
>>> !    total energy              =  -27327.86214971 Ry
>>> !    total energy              =  -27327.86214997 Ry
>>> !    total energy              =  -27327.86215111 Ry
>>> !    total energy              =  -27327.86215060 Ry
>>> !    total energy              =  -27327.86215121 Ry
>>> !    total energy              =  -27327.86215071 Ry
>>> !    total energy              =  -27327.86215091 Ry
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>> *!    total energy              =  -27327.86215098 Ry*
>>> *!    total energy              =  -27327.86215071 Ry*
>>> *!    total energy              =  -27327.86215074 Ry*
>>>
>>> I would like to know how to solve the problem. In addition here my input
>>> file.
>>>
>>> Thanks in advance.
>>>
>>> &CONTROL
>>>      calculation   = "relax"
>>> prefix ='PdNP_85_LDA'
>>>     forc_conv_thr =  1.0e-04
>>>     max_seconds   =  1.34369e+14
>>>     nstep         = 800
>>>     pseudo_dir    = "/home/pcosta/pseudo"
>>> verbosity     ='high'
>>> disk_io ='none'
>>>     tprnfor       = .TRUE.
>>>     tstress       = .TRUE.
>>> /
>>>
>>> &SYSTEM
>>>     a     =  3.50000e+01
>>>     degauss                   =  1.50000e-02
>>>     ecutrho                   =  1.33000e+02
>>>     ecutwfc                   =  3.2000e+01
>>>     lda_plus_u                = .FALSE.
>>>     ibrav                     = 1
>>>     nat                       = 85
>>>     nspin                     = 1
>>>     ntyp                      = 1
>>>     occupations               = "smearing"
>>>     smearing                  = "gaussian"
>>>     starting_magnetization(1) =  2.00000e-01
>>>     vdw_corr                  = 'grimme-d3'
>>> /
>>>
>>> &ELECTRONS
>>>     conv_thr         =  1.00000e-08
>>>     diagonalization  = "david"
>>>     mixing_beta      = 0.2
>>>     electron_maxstep = 800
>>>     startingpot      = "atomic"
>>>     startingwfc      = "atomic+random"
>>> /
>>>
>>> &IONS
>>>     ion_dynamics = "bfgs"
>>> trust_radius_min=1e-5
>>> /
>>>
>>> K_POINTS {gamma}
>>>
>>> ATOMIC_SPECIES
>>> Pd    106.42000  Pd.pz-n-kjpaw_psl.0.2.2.UPF
>>>
>>> ATOMIC_POSITIONS {angstrom}
>>> Pd     15.776820  15.903080  18.073770
>>> Pd     13.861740  15.947890  16.372170
>>> Pd     15.426330  16.891080  14.607090
>>> Pd     17.339080  16.844820  16.311460
>>> Pd     18.903660  17.788010  14.546390
>>> Pd     19.237700  16.790950  18.028860
>>> Pd     20.816440  17.748340  16.229570
>>> Pd     17.689590  15.856780  19.778310
>>> Pd     16.975260  17.828530  12.847760
>>> Pd     18.570070  18.796940  11.026040
>>> Pd     20.500000  18.751390  12.742100
>>> Pd     22.364760  18.706220  14.403920
>>> Pd     19.600740  15.810070  21.482820
>>> Pd     21.206620  16.763870  19.717150
>>> Pd     22.748800  17.737590  17.835530
>>> Pd     24.322110  18.688150  16.053790
>>> Pd     11.886050  15.964270  14.712830
>>> Pd     13.491300  16.916240  12.952550
>>> Pd     15.004030  17.840610  11.205900
>>> Pd     16.545790  18.780840   9.431780
>>> Pd     10.275990  14.989220  16.543560
>>> Pd     12.269750  14.998870  18.133740
>>> Pd     14.170130  14.930450  19.899420
>>> Pd     16.138350  14.920080  21.533320
>>> Pd     18.056230  14.884320  23.208070
>>> Pd     14.812290  19.063690  13.385100
>>> Pd     16.379960  20.041440  11.613080
>>> Pd     18.303760  20.017670  13.301860
>>> Pd     16.728710  19.035300  15.082270
>>> Pd     18.648070  19.012670  16.763720
>>> Pd     15.156510  18.054700  16.859480
>>> Pd     17.076040  18.034690  18.532810
>>> Pd     13.234570  18.083640  15.155940
>>> Pd     20.227600  19.993890  14.990690
>>> Pd     22.151300  19.970120  16.679380
>>> Pd     20.570710  18.988560  18.452590
>>> Pd     18.987980  18.008990  20.217740
>>> Pd     11.679690  17.105560  16.939740
>>> Pd     13.591300  17.086050  18.604820
>>> Pd     15.497560  17.050130  20.317280
>>> Pd     17.401810  17.014340  22.027600
>>> Pd     14.353250  13.784050  17.521250
>>> Pd     12.421840  13.836590  15.841810
>>> Pd     13.994670  14.793240  14.062880
>>> Pd     15.935220  14.740470  15.750230
>>> Pd     17.500910  15.694120  13.975160
>>> Pd     17.872280  14.687800  17.434540
>>> Pd     19.429680  15.639620  15.658700
>>> Pd     16.284240  13.728290  19.210540
>>> Pd     15.567540  15.749910  12.283910
>>> Pd     17.140290  16.706510  10.505080
>>> Pd     19.073920  16.650450  12.197390
>>> Pd     20.999510  16.591890  13.891230
>>> Pd     18.226670  13.682240  20.878200
>>> Pd     19.776270  14.629820  19.109600
>>> Pd     21.374640  15.586780  17.349740
>>> Pd     22.970990  16.542650  15.591720
>>> Pd     17.813280  14.564160  11.809350
>>> Pd     16.272540  13.570020  13.595860
>>> Pd     14.725500  12.579240  15.366950
>>> Pd     18.215930  13.541560  15.273450
>>> Pd     16.666980  12.552890  17.036500
>>> Pd     19.760790  14.538960  13.480320
>>> Pd     21.688380  14.503850  15.165370
>>> Pd     20.145540  13.519610  16.919810
>>> Pd     18.618160  12.524270  18.720940
>>> Pd     12.824840  19.253220  17.422890
>>> Pd     14.389300  20.188650  15.625310
>>> Pd     15.937510  21.120970  13.823770
>>> Pd     16.330060  20.205960  17.306090
>>> Pd     17.870000  21.136320  15.503860
>>> Pd     14.759580  19.267480  19.108760
>>> Pd     16.705570  19.291080  20.772730
>>> Pd     18.237800  20.217270  18.977850
>>> Pd     19.818670  21.153740  17.191370
>>> Pd     18.518490  12.413770  12.842670
>>> Pd     16.923030  11.449920  14.609650
>>> Pd     18.863830  11.377970  16.278280
>>> Pd     20.420780  12.330080  14.518590
>>> Pd     15.802800  22.375450  16.028650
>>> Pd     14.249000  21.410550  17.831820
>>> Pd     16.203800  21.434420  19.485420
>>> Pd     17.719490  22.386670  17.690140
>>> Pd     15.573820  23.543960  18.485200
>>> Pd     19.033400  10.228370  14.054610
>>>
>>> --
>>> Paolo Costa, Ph.D.
>>> Postdoctoral Researcher
>>> Department of Chemistry and Biomolecular Sciences
>>> University of Ottawa
>>> 10 Marie Curie, Ottawa, ON K1N 6N5, Canada
>>> Room number: DRO 326 (D'Iorio Hall)
>>> _______________________________________________
>>> users mailing list
>>> users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>>
>>> _______________________________________________
>>> users mailing list
>>> users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Costa, Ph.D.
> Postdoctoral Researcher
> Department of Chemistry and Biomolecular Sciences
> University of Ottawa
> 10 Marie Curie, Ottawa, ON K1N 6N5, Canada
> Room number: DRO 326 (D'Iorio Hall)
>


-- 
Paolo Costa, Ph.D.
Postdoctoral Researcher
Department of Chemistry and Biomolecular Sciences
University of Ottawa
10 Marie Curie, Ottawa, ON K1N 6N5, Canada
Room number: DRO 326 (D'Iorio Hall)
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