[Pw_forum] geometry optiiztion of metal clusters
Arles V. Gil Rebaza
arvifis at gmail.com
Tue Mar 29 01:48:14 CEST 2011
perhaps you have a mistake in
ATOMIC_SPECIES
Ti 47.87000 Ti.pw91-nsp-van.UPF
15.99960 O.pw91-van_ak.UPF
you forget out O symbol in the last line
Best
Arles V. Gil Rebaza
IFLP - Argentina
2011/3/28 Martin Andersson <ma at nano.ku.dk>
> Hi,
>
> You don't need k-points with a cluster, so that should speed up things by a
> factor of 64. If you also use k-points gamma instead of automatic 1 1 1 0 0
> 0 you can gain some more as well. If you want further speed up you can put
> tqr=.true. under &electrons because you are using ultrasoft
> pseudopotentials. If you are able to reduce the cell size (which you have to
> check anyway) you can also gain significant time.
>
> Cheers,
> Martin Andersson
> University of Copenhagen
>
>
> On 3/28/2011 10:19 PM, Wohlwend, Jennifer L CTR USAF AFMC AFRL/RXBT wrote:
>
> I’m trying to perform geometry optimization of some clusters and they arerunning extremely slow.
> For example a TiO2 anatase cluster of only 12 atoms has completed only a
> few self-consistent iterations after ~3 hours. I know I must be doing
> something wrong but I’ve not been able to spot it yet. For the TiO2
> system, my input is as follows:
>
> &CONTROL
>
> title = Ti_relax ,
>
> calculation = 'relax' ,
>
> restart_mode = 'restart' ,
>
> outdir = './' ,
>
> wfcdir = './' ,
>
> pseudo_dir = '/hafs15/jen7182/espresso/pseudo/' ,
>
> lkpoint_dir = .true. ,
>
> etot_conv_thr = 1.0D-6 ,
>
> forc_conv_thr = 1.0D-6 ,
>
> nstep = 120 ,
>
> tstress = .true. ,
>
> tprnfor = .true. ,
>
> lberry = .false. ,
>
> /
>
> &SYSTEM
>
> ibrav = 1,
>
> celldm(1) = 50.0000000,
>
> nat = 12,
>
> ntyp = 2,
>
> ecutwfc = 55 ,
>
> ecutrho = 500 ,
>
> occupations = 'smearing' ,
>
> degauss = 0.02D0 ,
>
> smearing = 'methfessel-paxton' ,
>
> /
>
> &ELECTRONS
>
> conv_thr = 1.D-8 ,
>
> /
>
> &IONS
>
> ion_dynamics = 'bfgs' ,
>
> pot_extrapolation = "second_order",
>
> wfc_extrapolation = "second_order",
>
> /
>
> ATOMIC_SPECIES
>
> Ti 47.87000 Ti.pw91-nsp-van.UPF
>
> 15.99960 O.pw91-van_ak.UPF
>
> ATOMIC_POSITIONS
>
> Ti 0.019646921155 -0.032104589149 0.072982942110
>
> Ti -0.053021298671 0.015633269982 0.132549510485
>
> Ti 0.057125188587 0.058771047647 0.164020158511
>
> Ti 0.110388124153 0.105884441223 0.244068937730
>
> O -0.023076017443 -0.044401500581 0.131365372724
>
> O 0.035579202732 -0.080351647885 0.029496520030
>
> O -0.037172544158 0.018329722652 0.066778689936
>
> O 0.057973293750 0.014983392566 0.111654528302
>
> O -0.014261394120 0.057693305910 0.168967680139
>
> O 0.116729745829 0.144794684381 0.294813978638
>
> O 0.083638150059 0.040575025164 0.225871612978
>
> O 0.091668444256 0.117426432280 0.178170567176
>
> K_POINTS automatic
>
> 4 4 4 1 1 1
>
> Any help would be greatly appreciated!!
>
> Thank you!
>
> Jennifer
>
> ***Jennifer L. Wohlwend, Ph.D.*
>
> Thermal Sciences and Materials Branch
>
> Materials and Manufacturing Directorate
>
> Air Force Research Laboratory
>
> 2941 Hobson Way B654 R015
>
> Wright Patterson Air Force Base, OH 45433-7750
>
> Ctr: Universal Technology Corporation
>
> Phone: (937) 656-4918
>
> Email: jennifer.wohlwend.ctr at wpafb.af.mil
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
###---------> Arles V. <---------###
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110328/f350723e/attachment.html>
More information about the users
mailing list