[QE-users] Convergence Problem
Nicola Marzari
nicola.marzari at epfl.ch
Sun Feb 3 15:31:04 CET 2019
On 03/02/2019 00:46, Paolo Costa wrote:
> Dear Paolo and Pascal,
Dear Paolo,
in passing, do note that a smearing of 0.1 Ry will help the code
to converge, but is equivalent to a temperature of ~15000 K. At this
temperature, the electrons will want to expand, and the cluster will
expand, since it's free to do so (would be slightly different for a bulk
at fixed volume) - so you get a converged result, but not to the correct
solution.
The correct solution would be in the limit of zero smearing - I would
stay around 0.01 Ry with gaussian, and maybe double that with
Methfessel-Paxton or cold smearing.
nicola
>
> 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 <mailto: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 <mailto: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 <mailto: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
> <mailto:pascal.boulet at univ-amu.fr>
>
>
>
>
>> Le 2 févr. 2019 à 01:47, Paolo Costa
>> <paolo.costa85 at gmail.com <mailto: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
>> <mailto:users at lists.quantum-espresso.org>
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> <mailto: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
> <mailto: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)
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
More information about the users
mailing list