[Pw_forum] geometry optiiztion of metal clusters
jia chen
jiachen at princeton.edu
Mon Mar 28 22:48:57 CEST 2011
Dear Jennifer,
For that large supercell, I think gamma point is enough.
Bests
On Mon, Mar 28, 2011 at 4:19 PM, Wohlwend, Jennifer L CTR USAF AFMC
AFRL/RXBT <Jennifer.Wohlwend.ctr at wpafb.af.mil> wrote:
> I’m trying to perform geometry optimization of some clusters and they are
> running 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
>
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>
--
Jia Chen
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